All publications citing the ADF 2001 paper

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CHEMICAL PHYSICS LETTERS, 683, 49, (2017)

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CHEMICAL PHYSICS LETTERS, 683, 357, (2017)

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First author: Grabias, E, A DFT study of uranyl hydroxyl complexes: structure and stability of trimers and tetramers,
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CHEMICAL SCIENCE, 8, 5282, (2017)

First author: Yoneya, M, Characterization of crystal polymorphs of the organic semiconductor non-peripheral octa-hexyl phthalocyanine,
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INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 419, 20, (2017)

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COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1113, 61, (2017)

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COORDINATION CHEMISTRY REVIEWS, 344, 83, (2017)

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CHEMICAL COMMUNICATIONS, 53, 8168, (2017)

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ORGANOMETALLICS, 36, 2622, (2017)

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First author: Baron, M, Gold(III) Bis(di-N-heterocyclic carbene) Square Planar Trication with Axial Ligand Interactions with Bromides from Ag/Br Counteranion Assemblies,
ORGANOMETALLICS, 36, 2285, (2017)

First author: D’Amore, L, Unraveling the Anion/Ligand Interplay in the Reaction Mechanism of Gold(I)-Catalyzed Alkoxylation of Alkynes,
ORGANOMETALLICS, 36, 2364, (2017)

First author: Wong, YTA, Dynamic Disorder and Electronic Structures of Electron-Precise Dianionic Diboranes: Insights from Solid-State Multinuclear Magnetic Resonance Spectroscopy,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 8200, (2017)

First author: Xu, DX, Unusual spin-polarized electron state in fullerene induced by carbon adatom defect,
NANOSCALE, 9, 7875, (2017)

First author: Sebera, J, Tuning Charge Transport Properties of Asymmetric Molecular Junctions,
JOURNAL OF PHYSICAL CHEMISTRY C, 121, 12885, (2017)

First author: Gopi, R, Experimental evidence for the blue-shifted hydrogen-bonded complexes of CHF3 with pi-electron donors,
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 181, 137, (2017)

First author: Grover, CJ, Ionic versus metallic bonding in AlnNam and AlnMgm (m <= 3, n + m <= 15) clusters,
JOURNAL OF CHEMICAL PHYSICS, 146, 137, (2017)

First author: Mahmoudi, G, Polar protic solvent-trapping polymorphism of the Hg-II-hydrazone coordination polymer: experimental and theoretical findings,
CRYSTENGCOMM, 19, 3017, (2017)

First author: Morgenstern, A, Predicting Chemical Reactivity from the Charge Density through Gradient Bundle Analysis: Moving beyond Fukui Functions,
JOURNAL OF PHYSICAL CHEMISTRY A, 121, 4341, (2017)

First author: Baranac-Stojanovic, M, Theoretical study of azido gauche effect and its origin,
NEW JOURNAL OF CHEMISTRY, 41, 4644, (2017)

First author: Castro, AC, The influence of substituents and the environment on the NMR shielding constants of supramolecular complexes based on A-T and A-U base pairs,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 13496, (2017)

First author: Arshad, S, Synthesis, XRD crystal structure, spectroscopic characterization, local reactive properties using DFT and molecular dynamics simulations and molecular docking study of (E)-1-(4-bromophenyl)-3-(4-(trifluoromethoxy)phenyl)prop-2-en-1-one,
JOURNAL OF MOLECULAR STRUCTURE, 1137, 419, (2017)

First author: Varaksin, KS, Towards a physical interpretation of substituent effect: Quantum chemical interpretation of Hammett substituent constants,
JOURNAL OF MOLECULAR STRUCTURE, 1137, 581, (2017)

First author: Orenha, RP, Nature of the Ru-NO Coordination Bond: Kohn-Sham Molecular Orbital and Energy Decomposition Analysis,
CHEMISTRYOPEN, 6, 410, (2017)

First author: Molina, V, Aromaticity introduced by antiferromagnetic ligand mediated metal-metal interactions. Insights from the induced magnetic response in [Cu-6(dmPz)(6)(OH)(6)],
INORGANIC CHEMISTRY FRONTIERS, 4, 986, (2017)

First author: Lalitha, M, Interface energetics of [Emim](+)[X](-) and [Bmim](+)[X](-) (X = BF4, Cl, PF6, TfO, Tf2N) based ionic liquids on graphene, defective graphene, and graphyne surfaces,
JOURNAL OF MOLECULAR LIQUIDS, 236, 124, (2017)

First author: Pan, S, Ligand-Supported E-3 Clusters (E = Si-Sn),
CHEMISTRY-A EUROPEAN JOURNAL, 23, 7463, (2017)

First author: Gaggioli, CA, Modulating the Bonding Properties of N-Heterocyclic Carbenes (NHCs): A Systematic Charge-Displacement Analysis,
CHEMISTRY-A EUROPEAN JOURNAL, 23, 7558, (2017)

First author: Hu, ZW, Importance of double-resonance effects in two-photon absorption properties of Au-25(SR)(18)(-),
CHEMICAL SCIENCE, 8, 4595, (2017)

First author: Zheng, XJ, Infrared vibrational spectra, electronic structures, and formation reactions of polypyrrolic mono- and bis-actinyl complexes: A relativistic DFT study,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 117, 4595, (2017)

First author: Cisterna, J, Nickel(II) and copper(II) complexes of new unsymmetrically-substituted tetradentate Schiff base ligands: Spectral, structural, electrochemical and computational studies,
INORGANICA CHIMICA ACTA, 462, 266, (2017)

First author: Zabardasti, A, The S center dot center dot center dot P noncovalent interaction: diverse chalcogen bonds,
JOURNAL OF SULFUR CHEMISTRY, 38, 249, (2017)

First author: Bora, PL, Supramolecular Covalence in Bifurcated Chalcogen Bonding,
CHEMISTRY-A EUROPEAN JOURNAL, 23, 7315, (2017)

First author: Ho, PC, Synthesis and structural characterisation of the aggregates of benzo-1,2-chalcogenazole 2-oxides,
DALTON TRANSACTIONS, 46, 6570, (2017)

First author: Alemayehu, AB, Relativistic effects in metallocorroles: comparison of molybdenum and tungsten biscorroles,
CHEMICAL COMMUNICATIONS, 53, 5830, (2017)

First author: Senanayake, RD, Theoretical Investigation of Electron and Nuclear Dynamics in the [Au-25(SH)(18)](-1) Thiolate-Protected Gold Nanocluster,
JOURNAL OF PHYSICAL CHEMISTRY C, 121, 10653, (2017)

First author: Xu, CQ, Manipulating Stabilities and Catalytic Properties of Trinuclear Metal Clusters through Tuning the Chemical Bonding: H-2 Adsorption and Activation,
JOURNAL OF PHYSICAL CHEMISTRY C, 121, 10992, (2017)

First author: Izgorodina, EI, Quantum Chemical Methods for the Prediction of Energetic, Physical, and Spectroscopic Properties of Ionic Liquids,
CHEMICAL REVIEWS, 117, 6696, (2017)

First author: Jana, G, Binding of Small Gas Molecules by Metal-Bipyridyl Monocationic Complexes (Metal = Cu, Ag, Au) and Possible Bond Activations Therein,
JOURNAL OF PHYSICAL CHEMISTRY A, 121, 3803, (2017)

First author: Miller, CE, Modeling Singlet Fission in Rylene and Diketopyrrolopyrrole Derivatives: The Role of the Charge Transfer State in Superexchange and Excimer Formation,
JOURNAL OF PHYSICAL CHEMISTRY C, 121, 10345, (2017)

First author: Qu, N, Metal-metal multiple bond in low-valent diuranium porphyrazines and its correlation with metal oxidation state: A relativistic DFT study,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1108, 29, (2017)

First author: Zhang, WT, Fine tuning phosphorescent properties of platinum complexes via different N-heterocyclic- based CNN ligands,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 836-837, 26, (2017)

First author: Servis, MJ, Network analysis and percolation transition in hydrogen bonded clusters: nitric acid and water extracted by tributyl phosphate,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 11326, (2017)

First author: Venkataramanan, NS, Theoretical Investigation of the Binding of Nucleobases to Cucurbiturils by Dispersion Corrected DFT Approaches,
JOURNAL OF PHYSICAL CHEMISTRY B, 121, 4733, (2017)

First author: Wang, F, Dominant Carbons in trans- and cis-Resveratrol isomerization,
JOURNAL OF PHYSICAL CHEMISTRY B, 121, 4745, (2017)

First author: Lesiuk, M, Combining Slater-type orbitals and effective core potentials,
PHYSICAL REVIEW A, 95, 4745, (2017)

First author: Phan, H, Y A Simple Approach for Predicting the Spin State of Homoleptic Fe(II) Tris-diimine Complexes,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 6437, (2017)

First author: Jacobsen, H, Its Environment Engraves the Geometry of a Molecular Entity: Allyl Coordination within a Dicationic Ruthenium(IV) Complex,
ORGANOMETALLICS, 36, 1770, (2017)

First author: Cabrera, KD, Monodentate phosphine substitution in [Pd(kappa(3)-dppf)(PR3)][BF4](2) (dppf=1,1 ‘-bis(diphenyl-phosphino)ferrocene) compounds,
DALTON TRANSACTIONS, 46, 5702, (2017)

First author: Wang, Y, Carbanion Translocations via Intramolecular Proton Transfers: A Quantum Chemical Study,
JOURNAL OF ORGANIC CHEMISTRY, 82, 4604, (2017)

First author: Nowak, PM, Origin of Remarkably Different Acidity of Hydroxycoumarins-Joint Experimental and Theoretical Studies,
JOURNAL OF PHYSICAL CHEMISTRY B, 121, 4554, (2017)

First author: Arnold, N, Formation of a Trifluorophosphane Platinum(II) Complex by P-F Bond Activation of Phosphorus Pentafluoride with a Pt-0 Complex,
CHEMISTRY-A EUROPEAN JOURNAL, 23, 5948, (2017)

First author: Kolesnikov, VI, Mechanism of lubricating action of polyphosphate and heteropolyphosphate additives in tribosystems,
RUSSIAN JOURNAL OF APPLIED CHEMISTRY, 90, 743, (2017)

First author: Liu, PC, Single-Molecule Imaging Using Atomistic Near-Field Tip-Enhanced Raman Spectroscopy,
ACS NANO, 11, 5094, (2017)

First author: Soares, ACF, Study of Anti-Tuberculosis Activity Behaviour of Natural Kaurane and Trachylobane Diterpenes Compared with Structural Properties Obtained by Theoretical Calculations,
NATURAL PRODUCT COMMUNICATIONS, 12, 763, (2017)

First author: Dale, BB, Research Update: Density functional theory investigation of the interactions of silver nanoclusters with guanine,
APL MATERIALS, 5, 763, (2017)

First author: Wang, X, A Computational Way To Achieve More Effective Candidates for Photodynamic Therapy,
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 57, 1089, (2017)

First author: Alemayehu, AB, Stepwise Deoxygenation of Nitrite as a Route to Two Families of Ruthenium Corroles: Group 8 Periodic Trends and Relativistic Effects,
INORGANIC CHEMISTRY, 56, 5285, (2017)

First author: Grimme, S, A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z=1-86),
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 1989, (2017)

First author: Golze, D, Local Fitting of the Kohn-Sham Density in a Gaussian and Plane Waves Scheme for Large-Scale Density Functional Theory Simulations,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 2202, (2017)

First author: Campos, CT, Segmented all-electron Gaussian basis sets of double and triple zeta qualities for Fr, Ra, and Ac,
CHEMICAL PHYSICS LETTERS, 675, 1, (2017)

First author: Chen, X, Recent progresses of global minimum searches of nanoclusters with a constrained Basin-Hopping algorithm in the TGMin program,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1107, 57, (2017)

First author: Medved’ko, AV, The design and synthesis of thiophene-based ruthenium(II) complexes as promising sensitizers for dye-sensitized solar cells,
DYES AND PIGMENTS, 140, 169, (2017)

First author: Krishnamoorthy, P, Violet-blue emitting 2-(N-alkylimino)pyrrolyl organoboranes: Synthesis, structure and luminescent properties,
DYES AND PIGMENTS, 140, 520, (2017)

First author: Kaminsky, J, Properties of the Only Thorium Fullerene, Th@C-84, Uncovered,
JOURNAL OF PHYSICAL CHEMISTRY A, 121, 3128, (2017)

First author: Bahramian, A, Molecular interactions insights underlying temperature-dependent structure of water molecules on TiO2 nanostructured film: A computational study using reactive and non-reactive force fields,
FLUID PHASE EQUILIBRIA, 438, 53, (2017)

First author: Yurenko, YP, Weak Supramolecular Interactions Governing Parallel and Antiparallel DNA Quadruplexes: Insights from Large-Scale Quantum Mechanics Analysis of Experimentally Derived Models,
CHEMISTRY-A EUROPEAN JOURNAL, 23, 5573, (2017)

First author: Durini, S, Tuning the fluorescence emission in mononuclear heteroleptic trigonal silver(I) complexes,
NEW JOURNAL OF CHEMISTRY, 41, 3006, (2017)

First author: Polo, A, Tuning diastereoisomerism in platinum(II) phosphino- and aminothiolato hydrido complexes,
NEW JOURNAL OF CHEMISTRY, 41, 3015, (2017)

First author: Trepte, K, The origin of the measured chemical shift of Xe-129 in UiO-66 and UiO-67 revealed by DFT investigations,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 10020, (2017)

First author: Groenewald, F, Gold setting the “gold standard” among transition metals as a hydrogen bond acceptor a theoretical investigation,
DALTON TRANSACTIONS, 46, 4960, (2017)

First author: Gopi, R, Probing C-H center dot center dot center dot N interaction in acetylene-benzonitrile complex using matrix isolation infrared spectroscopy and DFT computations,
CHEMICAL PHYSICS, 487, 67, (2017)

First author: Selent, M, Clathrate Structure Determination by Combining Crystal Structure Prediction with Computational and Experimental Xe-129 NMR Spectroscopy,
CHEMISTRY-A EUROPEAN JOURNAL, 23, 5258, (2017)

First author: Melgar, D, Electronic Structure Studies on the Whole Keplerate Family: Predicting New Members,
CHEMISTRY-A EUROPEAN JOURNAL, 23, 5338, (2017)

First author: Azarkish, M, Heteroleptic complexes of Zn(II) based on 1-(5-bromo-2-hydroxybenzylidene)-4-phenylthiosemicarbazide: Synthesis, structural characterization, theoretical studies and antibacterial activity,
JOURNAL OF MOLECULAR STRUCTURE, 1134, 126, (2017)

First author: Vujovic, M, in/out Isomerism of cyclophanes: a theoretical account of 2,6,15-trithia-[3(4,10)][7]metacyclophane and [3(4,10)][7]metacyclophane as well as their halogen substituted analogues,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 9500, (2017)

First author: Pushkarevsky, NA, Different Reductive Reactivities of SmCp2x(THF)(n) (Cp-x = C5Me5 and (C5H3Bu2)-Bu-t) Samarocenes toward P2Ph4: THF Ring-Opening and Ligand-Exchange Pathways,
ORGANOMETALLICS, 36, 1287, (2017)

First author: Sures, DJ, Electronic and relativistic contributions to ion-pairing in polyoxometalate model systems,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 8715, (2017)

First author: Huang, CH, Room-temperature phosphorescence from small organic systems containing a thiocarbonyl moiety,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 8896, (2017)

First author: Gao, XJJ, Computational Study on the Mechanisms of Multiple Complexation of CO and Isonitrile Ligands to Boron,
JOURNAL OF PHYSICAL CHEMISTRY A, 121, 2688, (2017)

First author: Jensen, SR, The Elephant in the Room of Density Functional Theory Calculations,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 1449, (2017)

First author: Guascito, MR, Nickel-macrocycle interaction in nickel(II) porphyrins and porphyrazines bearing alkylthio beta-substituents: A combined DFT and XPS study,
JOURNAL OF PORPHYRINS AND PHTHALOCYANINES, 21, 371, (2017)

First author: Zhao, LL, Synthesis and bonding model of chelate stabilized [Ph2P (CH2) PPh2CF2](2+) (n=2, 3) dications,
JOURNAL OF FLUORINE CHEMISTRY, 196, 72, (2017)

First author: Khlebopros, RG, Possible mantle phase transitions by the formation of SiO2 peroxides: Implications for mantle convection,
DOKLADY EARTH SCIENCES, 473, 416, (2017)

First author: Jin, JY, Dicarbonyls of Carbon and Methylidyne Cations,
JOURNAL OF PHYSICAL CHEMISTRY A, 121, 2903, (2017)

First author: Sedlak, R, Empirical D3 Dispersion as a Replacement for ab lnitio Dispersion Terms in Density Functional Theory-Based Symmetry-Adapted Perturbation Theory,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 1638, (2017)

First author: Wang, X, Theoretical insights into the phosphorescent process of a series of 2-(2-trifluoromethyl) pyrimidine-pyridine based heteroleptic iridium(III) compounds: The influence of the ancillary ligand,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1105, 69, (2017)

First author: Safin, DA, Azide-rich complexes of cobalt(III) with the rare 5-phenyl-2,2 ‘-bipyridine ligand,
INORGANICA CHIMICA ACTA, 459, 63, (2017)

First author: Liu, XR, Rational design of bis(4-methoxyphenyl)amine-based molecules with different pi-bridges as hole-transporting materials for efficient perovskite solar cells,
DYES AND PIGMENTS, 139, 283, (2017)

First author: Borthakur, B, Nature of transannular interaction in heavier group 13 (In, Tl) atranes: A theoretical study,
POLYHEDRON, 125, 113, (2017)

First author: Scharf, LT, The Bonding Situation in Metalated Ylides,
CHEMISTRY-A EUROPEAN JOURNAL, 23, 4422, (2017)

First author: Pu, Z, Insights into the enhanced Ce equivalent to N triple bond in the HCe equivalent to N molecule,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 8216, (2017)

First author: Majid, A, First principles study of vibrational dynamics of ceria-titania hybrid clusters,
JOURNAL OF NANOPARTICLE RESEARCH, 19, 8216, (2017)

First author: Birchall, C, A monomeric, heterobimetallic complex with an unsupported Mg-Fe bond,
INORGANICA CHIMICA ACTA, 458, 97, (2017)

First author: Jaegers, NR, Investigation of Silica-Supported Vanadium Oxide Catalysts by High Field V-51 Magic-Angle Spinning NMR,
JOURNAL OF PHYSICAL CHEMISTRY C, 121, 6246, (2017)

First author: Kobylarczyk, J, Anion-pi recognition between [M(CN)(6)](3-) complexes and HAT(CN)(6): structural matching and electronic charge density modification,
DALTON TRANSACTIONS, 46, 3482, (2017)

First author: Fard, MA, y Coordination chemistry of mercury(II) with 2-pyridylnitrones: monomers to polymers,
DALTON TRANSACTIONS, 46, 3579, (2017)

First author: Qi, ZX, Theoretical Study of the Dehydration Process of MgCl2 center dot 4H(2)O to MgCl2 center dot 2H(2)O,
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 36, 381, (2017)

First author: Conradie, J, A comparative DFT study of stacking interactions between adjacent metal atoms in linear chains of Ir and Rh acetylacetonato complexes,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 833, 88, (2017)

First author: Stoyanov, ES, Stabilization of carbocations CH3+, C2H5+, i-C3H7+, tert-Bu+, and cyclo-pentyl(+) in solid phases: experimental data versus calculations,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 7270, (2017)

First author: Kang, X, Au15Ag3(SPhMe2)(14) Nanoclusters – Crystal Structure and Insights into Ligand-Induced Variation,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 19, 1414, (2017)

First author: Aramburu, JA, Jahn-Teller and Non-Jahn-Teller Systems Involving CuF64- Units: Role of the Internal Electric Field in Ba2ZnF6:Cu2+ and Other Insulating Systems,
JOURNAL OF PHYSICAL CHEMISTRY C, 121, 5215, (2017)

First author: Sevcik, R, New condensed nitrogen-phosphorus heterocycles,
POLYHEDRON, 124, 96, (2017)

First author: Cendic, M, Chelating properties of EDTA-type ligands containing six-membered backbone ring toward copper ion: Structure, EPR and TD-DFT evaluation,
POLYHEDRON, 124, 215, (2017)

First author: Takahashi, K, Engineering Thin Films of a Tetrabenzoporphyrin toward Efficient Charge-Carrier Transport: Selective Formation of a Brickwork Motif,
ACS APPLIED MATERIALS & INTERFACES, 9, 8211, (2017)

First author: Terrett, R, Vibrational intensities in the mobile block Hessian approximation,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 6654, (2017)

First author: Zhao, HB, Interfacial Interaction of Titania Nanoparticles and Ligated Uranyl Species: A Relativistic DFT Investigation,
INORGANIC CHEMISTRY, 56, 2763, (2017)

First author: Nickolaus, J, Phosphenium Hydride Reduction of [(cod)MX2] (M = Pd, Pt; X = CI, Br): Snapshots on the Way to Phosphenium Metal(0) Halides and Synthesis of Metal Nanoparticles,
INORGANIC CHEMISTRY, 56, 3071, (2017)

First author: Khosla, AL, Spin-orbit coupling and strong electronic correlations in cyclic molecules,
PHYSICAL REVIEW B, 95, 3071, (2017)

First author: Orian, L, In Silico Stark Effect: Determination of Excited-State Polarizabilities of Squaraine Dyes,
JOURNAL OF PHYSICAL CHEMISTRY A, 121, 1588, (2017)

First author: Qu, H, Infrared Photodissociation Spectroscopy of Heterodinuclear Iron-Zinc and Cobalt-Zinc Carbonyl Cation Complexes,
JOURNAL OF PHYSICAL CHEMISTRY A, 121, 1628, (2017)

First author: Spivak, M, Quantum Chemical Characterization of Single Molecule Magnets Based on Uranium,
JOURNAL OF PHYSICAL CHEMISTRY A, 121, 1727, (2017)

First author: Becker, TM, Polarizable Force Fields for CO2 and CH4 Adsorption in M-MOF-74,
JOURNAL OF PHYSICAL CHEMISTRY C, 121, 4659, (2017)

First author: Yurenko, YP, Anion-pi Interactions in Flavoproteins Involve a Substantial Charge-Transfer Component,
CHEMISTRY-A EUROPEAN JOURNAL, 23, 3246, (2017)

First author: Hermann, M, Carbones as Ligands in Novel Main-Group Compounds E[C(NHC)(2)](2) (E=Be, B+, C2+, N3+, Mg, Al+, Si2+, P3+): A Theoretical Study,
CHEMISTRY-A EUROPEAN JOURNAL, 23, 3347, (2017)

First author: Munoz-Castro, A, Au-10(2+) and Au6X42+ clusters: Superatomic molecules bearing an SP3-hybrid Au-6 core,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 117, 3347, (2017)

First author: Melgar, D, Anions coordinating anions: analysis of the interaction between anionic Keplerate nanocapsules and their anionic ligands,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 5343, (2017)

First author: Conradie, J, Mechanistic investigation of cis and trans oxidative addition to acetylacetonato-1,5-cyclooctadieneiridium(I),
POLYHEDRON, 123, 252, (2017)

First author: Aazaad, B, Reaction of NO3 radical with benzyl alcohol – A DFT study,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1102, 51, (2017)

First author: Ortolan, AO, Metal-ligand bonding situation in ruthenophanes containing ij-xylylene-linked bis(NHC)cyclophane ligands,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 830, 100, (2017)

First author: Fetisov, EO, Thermally induced inter-ring haptotropic rearrangements in pi-complexes of molybdenum with nitrogen containing polyaromatic heterocycles: A DFT study,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 830, 212, (2017)

First author: Karpov, Y, Molecular Doping of a High Mobility Diketopyrrolopyrrole- Dithienylthieno[3,2-b]thiophene Donor-Acceptor Copolymer with F6TCNNQ,
MACROMOLECULES, 50, 914, (2017)

First author: Cortes-Arriagada, D, Adsorption/desorption process of formaldehyde onto iron doped graphene: a theoretical exploration from density functional theory calculations,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 4179, (2017)

First author: de Ruiter, JM, Introducing a closed system approach for the investigation of chemical steps involving proton and electron transfer; as illustrated by a copper-based water oxidation catalyst,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 4208, (2017)

First author: Shakourian-Fard, M, The effect of defect types on the electronic and optical properties of graphene nanoflakes physisorbed by ionic liquids,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 4383, (2017)

First author: Feng, RL, Acidity of M(VI)O-2(OH)(2) for M = Group 6, 16, and U as Central Atoms,
JOURNAL OF PHYSICAL CHEMISTRY A, 121, 1041, (2017)

First author: Liu, YX, Intersystem Crossing Rates of Isolated Fullerenes: Theoretical Calculations,
JOURNAL OF PHYSICAL CHEMISTRY A, 121, 1145, (2017)

First author: Chauhan, V, Metal Chalcogenide Clusters with Closed Electronic Shells and the Electronic Properties of Alkalis and Halogens,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 1871, (2017)

First author: Grazioli, C, Study of the electronic structure of short chain oligothiophenes,
JOURNAL OF CHEMICAL PHYSICS, 146, 1871, (2017)

First author: Ponikiewski, L, Reactions of Lithiated Diphosphanes R2P-P(SiMe3)Li (R = tBu and iPr) with [(Me)NacnacTiCl(2)center dot THF] and [(Me)NacnacTiCl(3)]. Formation and Structure of Titanium(III) and Titanium(IV) beta-Diketiminato Complexes Bearing the Side-on Phosphanylphosphido and Phosphanylphosphinidene Functionalities,
INORGANIC CHEMISTRY, 56, 1094, (2017)

First author: Joy, J, Contrasting Behavior of the Z Bonds in X-Z … Y Weak Interactions: Z = Main Group Elements Versus the Transition Metals,
INORGANIC CHEMISTRY, 56, 1132, (2017)

First author: Kahlal, S, Ag-13-Centered Cuboctahedral Architecture in Inorganic Cluster Chemistry: A DFT Investigation,
INORGANIC CHEMISTRY, 56, 1209, (2017)

First author: Kremer, AB, A Comparison of Gallium and Indium Alkoxide Complexes as Catalysts for Ring-Opening Polymerization of Lactide,
INORGANIC CHEMISTRY, 56, 1375, (2017)

First author: Safin, DA, Alternative Route Toward Nitrones: Experimental and Theoretical Findings,
JOURNAL OF ORGANIC CHEMISTRY, 82, 1666, (2017)

First author: Mandal, N, Exploring Ultrashort Hydrogen-Hydrogen Nonbonded Contacts in Constrained Molecular Cavities,
JOURNAL OF PHYSICAL CHEMISTRY B, 121, 825, (2017)

First author: Kubelka, J, Activation Strain Analysis of S(N)2 Reactions at C, N, O, and F Centers,
JOURNAL OF PHYSICAL CHEMISTRY A, 121, 885, (2017)

First author: Rocha, MVJ, Asymmetric identity S(N)2 transition states: Nucleophilic substitution at alpha-substituted carbon and silicon centers,
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 413, 85, (2017)

First author: Conradie, J, The Blue-Violet Color of Pentamethylbismuth: A Visible Spin-Orbit Effect,
CHEMISTRYOPEN, 6, 15, (2017)

First author: de Oliveira, PMC, Benchmark, DFT assessments, cooperativity, and energy decomposition analysis of the hydrogen bonds in HCN/HNC oligomeric complexes,
JOURNAL OF MOLECULAR MODELING, 23, 15, (2017)

First author: Thompson, KA, Reactivity of organoplatinum complexes containing appended alcohol functional groups: Activation of dioxygen and hydrogen peroxide,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 829, 22, (2017)

First author: Georgiou, DC, NHC-Stabilised Acetylene-How Far Can the Analogy Be Pushed?,
CHEMISTRY-A EUROPEAN JOURNAL, 23, 2926, (2017)

First author: Ribaudo, G, Mechanistic Insight into the Oxidation of Organic Phenylselenides by H2O2,
CHEMISTRY-A EUROPEAN JOURNAL, 23, 2405, (2017)

First author: Ganesamoorthy, C, Reduction of [Cp*Sb](4) with Subvalent Main-Group Metal Reductants: Syntheses and Structures of [((LMg)-Mg-1)(4)(Sb-4)] and [((LGa)-Ga-2)(2)(Sb-4)] Containing Edge-Missing Sb-4 Units,
CHEMISTRY-A EUROPEAN JOURNAL, 23, 2461, (2017)

First author: Silva, TC, Theoretical structural and electronic analyses with emphasis on the reactivity of iron oxide prototypes in methane C-H bond activation,
REACTION KINETICS MECHANISMS AND CATALYSIS, 120, 195, (2017)

First author: Cho, H, Anion conducting methylated aliphatic PBI and its calculated properties,
JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS, 55, 256, (2017)

First author: Yuan, LY, Large-Pore 3D Cubic Mesoporous (KIT-6) Hybrid Bearing a Hard-Soft Donor Combined Ligand for Enhancing U(VI) Capture: An Experimental and Theoretical Investigation,
ACS APPLIED MATERIALS & INTERFACES, 9, 3774, (2017)

First author: Conradie, J, Stacking of dicarbonylacetylacetonatorhodium(I) molecules,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1101, 30, (2017)

First author: Ogden, WA, Partial Fluorination as a Strategy for Crystal Engineering of Rubrene Derivatives,
CRYSTAL GROWTH & DESIGN, 17, 643, (2017)

First author: Schluns, D, Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 238, (2017)

First author: Bertani, R, Pt(II) nitrile complexes: New insights on old complexes from a combined experimental and theoretical study,
INORGANICA CHIMICA ACTA, 455, 489, (2017)

First author: van Niekerk, DME, A spectroscopic (stopped-flow UV-Vis and H-1 NMR Evans method) and DFT thermodynamic study of the comproportionation reaction of [(OsO4)-O-VIII(OH)(n)](n-) (n=1, 2) and [(OsO2)-O-VI(OH)(4)](2-),
INORGANICA CHIMICA ACTA, 455, 140, (2017)

First author: Ferreira, H, Electrochemical and DFT study of the reduction of substituted phenanthrolines,
POLYHEDRON, 122, 147, (2017)

First author: Bhattacharyya, K, Polymorphism Controlled Singlet Fission in TIPS-Anthracene: Role of Stacking Orientation,
JOURNAL OF PHYSICAL CHEMISTRY C, 121, 1412, (2017)

First author: Pratik, SM, Design of van der Waals Two-Dimensional Heterostructures from Facially Polarized Janus All-Cis 1,2,3,4,5,6-Hexafluorocyclohexane (C6H6F6),
JOURNAL OF PHYSICAL CHEMISTRY C, 121, 1752, (2017)

First author: Munoz-Castro, A, Toward Two-Dimensional Superatomic Honeycomb Structures. Evaluation of [Ge-9(Si(SiMe3))(3)](-) as Source of Ge-9-Cluster Building Blocks for Extended Materials,
JOURNAL OF PHYSICAL CHEMISTRY C, 121, 1934, (2017)

First author: Zhang, FY, Theoretical Studies of Photodeactivation Pathways of NHC-Chelate Pt(II) Compounds with Different Numbers of Triarylboron Units: Radiative and Nonradiative Decay Processes,
JOURNAL OF PHYSICAL CHEMISTRY A, 121, 690, (2017)

First author: Barroso, J, Structure and Bonding of Alkali-Metal Pentalenides,
ORGANOMETALLICS, 36, 310, (2017)

First author: Golze, D, Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals,
JOURNAL OF CHEMICAL PHYSICS, 146, 310, (2017)

First author: Margulies, EA, Direct Observation of a Charge-Transfer State Preceding High-Yield Singlet Fission in Terrylenediimide Thin Films,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 663, (2017)

First author: Stibr, B, Unusual Cage Rearrangements in 10-Vertex nido-5,6-Dicarbaborane Derivatives: An Interplay between Theory and Experiment,
INORGANIC CHEMISTRY, 56, 852, (2017)

First author: Anderson, JSM, Relativistic (SR-ZORA) Quantum Theory of Atoms in Molecules Properties,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 81, (2017)

First author: Reber, AC, Symmetry and magnetism in Ni9Te6 clusters ligated by CO or phosphine ligands,
JOURNAL OF CHEMICAL PHYSICS, 146, 81, (2017)

First author: Nitsch, J, Enhanced pi-Back-Donation as a Way to Higher Coordination Numbers in d(10) [M(NHC)(n)] Complexes: A DFT Study,
CHEMISTRY-A EUROPEAN JOURNAL, 23, 614, (2017)

First author: Maity, B, Computational Investigation on the Role of Disilene Substituents Toward N2O Activation,
JOURNAL OF PHYSICAL CHEMISTRY A, 121, 401, (2017)

First author: Abul-Futouh, H, [FeFe]-Hydrogenase H-Cluster Mimics with Unique Planar mu-(SCH2)(2)ER2 Linkers (E = Ge and Sn),
CHEMISTRY-A EUROPEAN JOURNAL, 23, 346, (2017)

First author: Yildirim, AO, Keto-enol tautomerism of (E)-2-[(3,4-dimethylphenylimino)methyl]-4-nitrophenol: Synthesis, X-ray, FT-IR, UV-Vis, NMR and quantum chemical characterizations,
JOURNAL OF MOLECULAR STRUCTURE, 1127, 275, (2017)

First author: Baddour, FG, Pt-Mg, Pt-Ca, and Pt-Zn Lantern Complexes and Metal-Only Donor-Acceptor Interactions,
INORGANIC CHEMISTRY, 56, 452, (2017)

First author: Dabrowski, R, Nematic compounds and mixtures with high negative dielectric anisotropy,
LIQUID CRYSTALS, 44, 1534, (2017)

First author: Gostynski, R, Significance of the electron-density of molecular fragments on the properties of manganese(III) beta-diketonato complexes: an XPS and DFT study,
RSC ADVANCES, 7, 27718, (2017)

First author: Fan, HW, Theoretical investigation on the effect of ancillary ligand modification for highly efficient phosphorescent platinum(II) complex design,
RSC ADVANCES, 7, 17368, (2017)

First author: Saha, R, The strongest CO binding and the highest C-O stretching frequency,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 2295, (2017)

First author: Munoz-Castro, A, Doping the cage. Re@Au11Pt and Ta@Au11Hg, as novel 18-ve trimetallic superatoms displaying a doped icosahedral golden cage,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 2459, (2017)

First author: Toman, P, Modelling of the charge carrier mobility in disordered linear polymer materials,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 7760, (2017)

First author: Jash, B, A metal-mediated base pair that discriminates between the canonical pyrimidine nucleobases,
CHEMICAL SCIENCE, 8, 1337, (2017)

First author: Goez, A, Including protein density relaxation effects in first-principles embedding calculations of cofactor excitation energies,
MOLECULAR PHYSICS, 115, 526, (2017)

First author: Priya, AM, Atmospheric fate of diketones and OH radical-kinetics, reaction force, ETS-NOCV analysis,
MOLECULAR PHYSICS, 115, 839, (2017)

First author: Le Vaillant, F, Room temperature decarboxylative cyanation of carboxylic acids using photoredox catalysis and cyanobenziodoxolones: a divergent mechanism compared to alkynylation,
CHEMICAL SCIENCE, 8, 1790, (2017)

First author: O’Brien, KTP, Computational study of An-X bonding (An = Th, U; X = p-block-based ligands) in pyrrolic macrocyclesupported complexes from the quantum theory of atoms in molecules and bond energy decomposition analysis,
DALTON TRANSACTIONS, 46, 760, (2017)

First author: Wu, MM, Aryl-NHC-group 13 trimethyl complexes: structural, stability and bonding insights,
DALTON TRANSACTIONS, 46, 854, (2017)

First author: Zhao, L, Effects of a highly lipophilic substituent on the environmental stability of naphthalene tetracarboxylic diimide-based n-channel thin-film transistors,
JOURNAL OF MATERIALS CHEMISTRY C, 5, 848, (2017)

First author: Chub, DS, On the Dynamics of the Spin Crossover in Cobalt Octaethylporphyrin Molecular Magnets in a Terahertz Pulsed Magnetic,
JOURNAL OF SURFACE INVESTIGATION, 11, 265, (2017)

First author: Kuwajima, S, A Bowl-Type Dodecavanadate as a Halide Receptor,
ACS OMEGA, 2, 268, (2017)

First author: Haller, LJL, Computation provides chemical insight into the diverse hydride NMR chemical shifts of [Ru(NHC)(4)-( L)H](0/+) species (NHC = N-heterocyclic carbene; L = vacant, H-2, N-2, CO, MeCN, O-2, P-4, SO2, H-, F- and Cl-) and their [Ru(R2PCH2CH2PR2)(2)(L)H](+) congeners,
DALTON TRANSACTIONS, 46, 2861, (2017)

First author: Paragi, G, The evaluation of 5-amino- and 5-hydroxyuracil derivatives as potential quadruplex-forming agents,
ORGANIC & BIOMOLECULAR CHEMISTRY, 15, 2861, (2017)

First author: Ardizzoia, GA, Interpretation of Tolman electronic parameters in the light of natural orbitals for chemical valence,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 5971, (2017)

First author: Li, QJ, Surface-enhanced Raman scattering of pyrazine on Au5Al5 bimetallic nanoclusters,
RSC ADVANCES, 7, 12170, (2017)

First author: Mahmoudi, G, Anion-driven tetrel bond-induced engineering of lead(II) architectures with N’-(1-(2-pyridyl) ethylidene) nicotinohydrazide: experimental and theoretical findings,
INORGANIC CHEMISTRY FRONTIERS, 4, 171, (2017)

First author: Papovic, S, Investigation of 1,2,3-trialkylimidazolium ionic liquids: experiment and density functional theory calculations,
NEW JOURNAL OF CHEMISTRY, 41, 650, (2017)

First author: Munoz-Castro, A, Evaluation of Hollow Golden Icosahedrons: Bonding and Spherical Aromatic Properties of [Au11E](3-) Superatoms (E=Se and Te) from Relativistic DFT calculations, Persistent Structures?,
CHEMPHYSCHEM, 18, 87, (2017)

First author: Baus, JA, Silylene-Induced Reduction of [Mn-2(CO)(10)]: Formation of a Five-Coordinate Silicon(IV) Complex with an O-Bound [(OC)(4)Mn=Mn(CO)(4)](2-)Ligand,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 18, 186, (2017)

First author: Neyts, EC, Molecular Dynamics Simulations for Plasma-Surface Interactions,
PLASMA PROCESSES AND POLYMERS, 14, 186, (2017)

First author: Gendron, D, A thiocarbonyl-containing small molecule for optoelectronics,
RSC ADVANCES, 7, 10316, (2017)

First author: Calborean, A, DFT study of Zn2+ and Ni2+ BCP8 bridled porphyrins: Theoretical correlations,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1099, 29, (2017)

First author: Purcell, W, Characterization and oxidative addition reactions for iridium cod complexes,
JOURNAL OF COORDINATION CHEMISTRY, 70, 10, (2017)

First author: Realista, S, Electrochemical studies and potential anticancer activity in ferrocene derivatives,
JOURNAL OF COORDINATION CHEMISTRY, 70, 314, (2017)

First author: Zhao, RD, Beyond the electrostatic model: the significant roles of orbital interaction and the dispersion effect in aqueous-pi systems,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 1298, (2017)

First author: Chong, DP, Computational study of the anticancer drug cisplatin,
CANADIAN JOURNAL OF CHEMISTRY, 95, 95, (2017)

First author: Kundu, S, An unprecedented 1,4-diphospha-2,3-disila butadiene (-P=Si-Si=P-) derivative and a 1,3-diphospha-2-silaallyl anion, each stabilized by the amidinate ligand,
CHEMICAL COMMUNICATIONS, 53, 192, (2017)

First author: Armakovic, S, Optoelectronic properties of curved carbon systems,
CARBON, 111, 371, (2017)

First author: Munoz-Castro, A, Evaluation of Bonding, Electron Affinity, and Optical Properties of M@C-28 (M=Zr, Hf, Th, and U): Role of d- and f-Orbitals in Endohedral Fullerenes from Relativistic DFT Calculations,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 44, (2017)

First author: Lalitha, M, Improved lithium adsorption in boron- and nitrogen-substituted graphene derivatives,
JOURNAL OF MATERIALS SCIENCE, 52, 815, (2017)

First author: Miller, DP, Electronic Structure of Iron Porphyrin Adsorbed to the Pt(111) Surface,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 29173, (2016)

First author: Martins, LSC, All-electron Gaussian basis sets of double zeta quality for the actinides,
JOURNAL OF CHEMICAL PHYSICS, 145, 29173, (2016)

First author: Senn, F, Constricted variational density functional theory for spatially clearly separated charge-transfer excitations,
JOURNAL OF CHEMICAL PHYSICS, 145, 29173, (2016)

First author: Levandowski, BJ, Hyperconjugative, Secondary Orbital, Electrostatic, and Steric Effects on the Reactivities and Endo and Exo Stereoselectivities of Cyclopropene Diels-Alder Reactions,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 16731, (2016)

First author: Einrem, RF, Synthesis and Molecular Structure of Tc-99 Corroles,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 18747, (2016)

First author: Yepes, D, Deeper Insight into the Factors Controlling H-2 Activation by Geminal Aminoborane-Based Frustrated Lewis Pairs,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 18801, (2016)

First author: Letterman, RG, Calibrating Reaction Enthalpies: Use of Density Functional Theory and the Correlation Consistent Composite Approach in the Design of Photochromic Materials,
JOURNAL OF PHYSICAL CHEMISTRY A, 120, 9982, (2016)

First author: Ghosh, A, Unprecedented Enhancement of Noble Gas-Noble Metal Bonding in NgAu(3)(+) (Ng = Ar, Kr, and Xe) Ion through Hydrogen Doping,
JOURNAL OF PHYSICAL CHEMISTRY A, 120, 9998, (2016)

First author: Kusler, K, What Is the Preferred Conformation of Phosphatidylserine-Copper(II) Complexes? A Combined Theoretical and Experimental Investigation,
JOURNAL OF PHYSICAL CHEMISTRY B, 120, 12883, (2016)

First author: Boguslawski, K, Targeting excited states in all-trans polyenes with electron-pair states,
JOURNAL OF CHEMICAL PHYSICS, 145, 12883, (2016)

First author: Wu, T, Carrier mobility in double-helix DNA and RNA: A quantum chemistry study with Marcus-Hush theory,
JOURNAL OF CHEMICAL PHYSICS, 145, 12883, (2016)

First author: Vannay, L, Visualizing and Quantifying Interactions in the Excited State,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 18442, (2016)

First author: Zhang, WT, Theoretical Investigation and Design of Highly Efficient Blue Phosphorescent Iridium(III) Complexes Bearing Fluorinated Aromatic Sulfonyl Groups,
CHEMPHYSCHEM, 17, 4149, (2016)

First author: Chakraborty, D, Sequestration and Activation of Small Gas Molecules on BN-Flakes and the Effect of Various Metal Oxide Molecules therein,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 27782, (2016)

First author: Anggara, T, Periodic DFT Characterization of NOx Adsorption in Cu-Exchanged SSZ-13 Zeolite Catalysts,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 27934, (2016)

First author: Cukrowski, I, On the Stability of Cis- and Trans-2-Butene Isomers. An Insight Based on the FAMSEC, IQA, and ETS-NOCV Schemes,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 2783, (2016)

First author: Wheaton, CA, Complexes of gold(I) with a chiral diphosphine and bis(pyridine) ligands: Isomeric macrocycles and a polymer,
POLYHEDRON, 120, 88, (2016)

First author: Heinen, J, Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 18045, (2016)

First author: Miorelli, J, Nearsightedness of Oxygen-Containing Functional Groups,
JOURNAL OF PHYSICAL CHEMISTRY A, 120, 9579, (2016)

First author: Karimova, NV, Time Dependent Density Functional Theory Study of Magnetic Circular Dichroism Spectra of Gold Clusters Au-9(PH3)(8)(3+) and Au-9(PPh3)(8)(3+),
JOURNAL OF PHYSICAL CHEMISTRY A, 120, 9625, (2016)

First author: Haindl, S, The intersection of allenylidenes and mesomeric betaines. 1-Methylpyridinium-2-acetylide and its palladium complexes,
TETRAHEDRON, 72, 7906, (2016)

First author: Kuribara, K, Solvation structure and thermodynamics for Pr(III), Nd(III) and Dy(III) complexes in ionic liquids evaluated by Raman spectroscopy and DFT calculation,
JOURNAL OF MOLECULAR STRUCTURE, 1125, 186, (2016)

First author: Kremennaya, MA, THEORETICAL AND EXPERIMENTAL STUDY OF MONONUCLEAR Cu(II) ACETATE-BIPYRIDINE COMPLEX,
JOURNAL OF STRUCTURAL CHEMISTRY, 57, 1348, (2016)

First author: Polozhentsev, OE, MOLECULAR AND ELECTRONIC STRUCTURE OF HYDROLIZED PLATINUM ANTICANCER DRUGS AS REVEALED BY X-RAY ABSORPTION, IR, UV-VIS SPECTROSCOPIES AND DFT CALCULATIONS,
JOURNAL OF STRUCTURAL CHEMISTRY, 57, 1477, (2016)

First author: Swart, M, Spinning around in Transition-Metal Chemistry,
ACCOUNTS OF CHEMICAL RESEARCH, 49, 2690, (2016)

First author: Tisato, F, Insights into the cytotoxic activity of the phosphane copper(I) complex [Cu(thp)(4)][PF6],
JOURNAL OF INORGANIC BIOCHEMISTRY, 165, 80, (2016)

First author: Lutz, JJ, Deviations from Born-Oppenheimer mass scaling in spectroscopy and ultracold molecular physics,
JOURNAL OF MOLECULAR SPECTROSCOPY, 330, 43, (2016)

First author: Wilson, RE, Structural and Electronic Properties of Fluoride Complexes of Nb-V, Ta-V, and Pa-V: The Influence of Relativistic Effects on Group V Elements,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 330, 5467, (2016)

First author: Majid, A, Controlling the electronic properties of Gd: MoS2 monolayer with perpendicular electric field,
JOURNAL OF ELECTROCERAMICS, 37, 29, (2016)

First author: Chiang, NH, Conformational Contrast of Surface-Mediated Molecular Switches Yields Angstrom-Scale Spatial Resolution in Ultrahigh Vacuum Tip-Enhanced Raman Spectroscopy,
NANO LETTERS, 16, 7774, (2016)

First author: de Cozar, A, New Insights into the Reactivity of Cisplatin with Free and Restrained Nucleophiles: Microsolvation Effects and Base Selectivity in Cisplatin-DNA Interactions,
CHEMPHYSCHEM, 17, 3932, (2016)

First author: Ajdacic, V, Decarbonylative Dibromination of 5-Phenylthiophene-2-carbaldehyde with Bromine,
SYNTHESIS-STUTTGART, 48, 4423, (2016)

First author: Chen, X, A comparative DFT study of oxygen reduction reaction on mononuclear and binuclear cobalt and iron phthalocyanines,
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 90, 2413, (2016)

First author: Huang, TT, Enhanced spin-orbit coupling driven by state mixing in organic molecules for OLED applications,
ORGANIC ELECTRONICS, 39, 311, (2016)

First author: Chatterjee, S, How different is pyrimidine as a core component of DNA base from its diazine isomers: A DFT study?,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 116, 1836, (2016)

First author: Zhao, CX, Cation-anion radical interactions between halopyridinium cations and metal dithiolene complexes [M(C2S2)(2)CN](-center dot): A theoretical study of halogen bonds in conducting or magnetic molecular materials,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 116, 1872, (2016)

First author: Bensalem, N, Coordination capabilities of anthracene ligand in binuclear sandwich complexes: DFT investigation,
STRUCTURAL CHEMISTRY, 27, 1781, (2016)

First author: Conradie, J, XPS Fe 2p peaks from iron tris(beta-diketonates): Electronic effect of the beta-diketonato ligand,
POLYHEDRON, 119, 142, (2016)

First author: Bouchouit, M, Synthesis, X-ray structure, theoretical investigation, corrosion inhibition and antimicrobial activity of benzimidazole thioether and theirs metal complexes,
POLYHEDRON, 119, 248, (2016)

First author: Gieseking, RL, Quantum Mechanical Identification of Quadrupolar Plasmonic Excited States in Silver Nanorods,
JOURNAL OF PHYSICAL CHEMISTRY A, 120, 9324, (2016)

First author: Pramudya, Y, Design Principles for High H-2 Storage Using Chelation of Abundant Transition Metals in Covalent Organic Frameworks for 0-700 bar at 298 K,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 15204, (2016)

First author: Kahlfuss, C, Electron-Triggered Metamorphism in Porphyrin-Based Self-Assembled Coordination Polymers,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 15234, (2016)

First author: van Rensburg, AJ, Electrochemical and X-ray photoelectron spectroscopic insights into Molybdenum(0) Fischer ethoxycarbene complexes,
ELECTROCHIMICA ACTA, 219, 204, (2016)

First author: Witte, K, Magnesium K-Edge NEXAFS Spectroscopy of Chlorophyll alpha in Solution,
JOURNAL OF PHYSICAL CHEMISTRY B, 120, 11619, (2016)

First author: Abella, L, Sc3O@I-h(7)-C-80: A Trimetallic Oxide Clusterfullerene Abundant in the Raw Soot,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 26159, (2016)

First author: Hu, MY, In Situ Natural Abundance O-17 and Mg-25 NMR Investigation of Aqueous Mg(OH)(2) Dissolution in the Presence of Supercritical CO2,
ENVIRONMENTAL SCIENCE & TECHNOLOGY, 50, 12373, (2016)

First author: Chaquin, P, Deformation forces in promolecules revisited: Binding of homonuclear diatomic molecules and calculation of stretching vibrational frequencies in diatomic and larger systems,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1096, 33, (2016)

First author: Stankovic, B, Theoretical study of nitrodibenzofurans: A possible relationship between molecular properties and mutagenic activity,
JOURNAL OF HAZARDOUS MATERIALS, 318, 623, (2016)

First author: Andjelkovic, L, Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 29122, (2016)

First author: Khemiri, N, Theoretical investigation on two different mechanisms of fulleropyrrolidine formation,
THEORETICAL CHEMISTRY ACCOUNTS, 135, 29122, (2016)

First author: Kaloni, TP, Band gap modulation in polythiophene and polypyrrole-based systems,
SCIENTIFIC REPORTS, 6, 29122, (2016)

First author: Hayashi, A, Encapsulation of Two Potassium Cations in Preyssler-Type Phosphotungstates: Preparation, Structural Characterization, Thermal Stability, Activity as an Acid Catalyst, and HAADF-STEM Images,
INORGANIC CHEMISTRY, 55, 11583, (2016)

First author: Decleva, P, Attosecond electronic and nuclear quantum photodynamics of ozone monitored with time and angle resolved photoelectron spectra,
SCIENTIFIC REPORTS, 6, 11583, (2016)

First author: Conradie, MM, X-ray and electronic structure of tris(benzoylacetonato-kappa O-2,O ‘)iron(III),
JOURNAL OF MOLECULAR STRUCTURE, 1123, 199, (2016)

First author: Dadsetani, M, Theoretical study of optical activity of 1:1 hydrogen bond complexes of water with S-warfarin,
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 168, 180, (2016)

First author: Iturbe, C, Design and synthesis of non-symmetric phenylpyridine type ligands. Experimental and theoretical studies of their corresponding iridium complexes,
POLYHEDRON, 118, 159, (2016)

First author: Patra, R, DFT analysis of the electronic structure of Fe(IV) species active in nitrene transfer catalysis: influence of the coordination sphere,
JOURNAL OF MOLECULAR MODELING, 22, 159, (2016)

First author: Sibbald, PA, A theoretical analysis of substituent electronic effects on phosphine-borane bonds,
JOURNAL OF MOLECULAR MODELING, 22, 159, (2016)

First author: Pande, S, Structural Evolution of Core-Shell Gold Nanoclusters: Au-n(-) (n=42-50),
ACS NANO, 10, 10013, (2016)

First author: de Ruiter, JM, Electrochemical and Spectroscopic Study of Mononuclear Ruthenium Water Oxidation Catalysts: A Combined Experimental and Theoretical Investigation,
ACS CATALYSIS, 6, 7340, (2016)

First author: Kuhn, A, Synthesis, electrochemical and DFT study of octahedral bis(beta-diketonato)-titanium(IV) complexes,
INORGANICA CHIMICA ACTA, 453, 247, (2016)

First author: Bruce, MI, Syntheses and structures of some complexes containing M-3(mu-dppm)(3) moieties (M = Cu, Ag) linking C-4{M ‘ L-x} groups [M ‘ L-x = Re(CO)(3)(Bu-2(t)-bpy), Ru(dppe)Cp*],
INORGANICA CHIMICA ACTA, 453, 654, (2016)

First author: Gendron, F, Ligand NMR Chemical Shift Calculations for Paramagnetic Metal Complexes: 5f(1) vs 5f(2) Actinides,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 5309, (2016)

First author: Park, YC, Self-Consistent Constricted Variational Theory RSCF-CV(infinity)-DFT and Its Restrictions To Obtain a Numerically Stable Delta SCF-DFT-like Method: Theory and Calculations for Triplet States,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 5438, (2016)

First author: Mrukiewicz, M, Strong modulation of electric permittivity at an isotropic-nematic phase transition in a liquid crystal mixture for optical devices based on the Kerr effect,
JOURNAL OF MOLECULAR LIQUIDS, 223, 873, (2016)

First author: Burnin, A, Direct growth by arc discharge and computational study of zinc sulfide nanotubes,
JOURNAL OF MATERIALS SCIENCE, 51, 9716, (2016)

First author: Ganji, MD, A comparative study of structural and electronic properties of formaldehyde molecule on monolayer honeycomb structures based on vdW-DF prospective,
APPLIED SURFACE SCIENCE, 384, 175, (2016)

First author: Pastore, M, Interfacial charge separation and photovoltaic efficiency in Fe(II)-carbene sensitized solar cells,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 28069, (2016)

First author: Sharma, B, Bisboronic Acids for Selective, Physiologically Relevant Direct Glucose Sensing with Surface-Enhanced Raman Spectroscopy,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 13952, (2016)

First author: Robinson, TP, On the Ambiphilic Reactivity of Geometrically Constrained Phosphorus(III) and Arsenic(III) Compounds: Insights into Their Interaction with Ionic Substrates,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 15712, (2016)

First author: Mondal, T, Exploring the Oxidative-Addition Pathways of Phenyl Chloride in the Presence of Pd-II Abnormal N-Heterocyclic Carbene Complexes: A DFT Study,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 15778, (2016)

First author: Francisco, H, Charge and Geometrical Effects on the Catalytic N2O Reduction by Rh-6(-) and Rh-6(+) Clusters,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 23648, (2016)

First author: Ferreira, H, Electronic properties of Fe charge transfer complexes – A combined experimental and theoretical approach,
ELECTROCHIMICA ACTA, 216, 339, (2016)

First author: Munoz-Castro, A, D-6h-Au-42 Isomer: A Golden Aromatic Toroid Involving Superatomic -Orbitals that Follow the Huckel (4n+2) rule,
CHEMPHYSCHEM, 17, 3204, (2016)

First author: Adams, RD, Synthesis and Reactivity of Electronically Unsaturated Dirhenium Carbonyl Compounds Containing Bridging Gold-Carbene Groups,
INORGANIC CHEMISTRY, 55, 10475, (2016)

First author: Casella, G, DFT calculation of NMR delta(Cd-113) in cadmium complexes,
POLYHEDRON, 117, 48, (2016)

First author: Pimachev, A, Large enhancement in photocurrent by Mn doping in CdSe/ZTO quantum dot sensitized solar cells,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 26771, (2016)

First author: Monti, A, A Dynamic View of Proton-Coupled Electron Transfer in Photocatalytic Water Splitting,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 23074, (2016)

First author: Segala, M, Evaluation of Electron Donation as a Mechanism for the Stabilisation of Chalcogenate-Protected Gold Nanoclusters,
CHEMPHYSCHEM, 17, 3102, (2016)

First author: Knoppe, S, Second-Order Nonlinear Optical Scattering Properties of Phosphine-Protected Au-20 Clusters,
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 55, 10500, (2016)

First author: Chen, CH, Zigzag Sc2C2 Carbide Cluster inside a [88]Fullerene Cage with One Heptagon, Sc2C2@C-s(hept)-C-88: A Kinetically Trapped Fullerene Formed by C-2 Insertion?,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 13030, (2016)

First author: Paschoal, D, Predicting Pt-195 NMR Chemical Shift Using New Relativistic All-Electron Basis Set,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 2360, (2016)

First author: Borges, CHG, Copaifera duckei Oleoresin and Its Main Nonvolatile Terpenes: In Vitro Schistosomicidal Properties,
CHEMISTRY & BIODIVERSITY, 13, 1348, (2016)

First author: Jash, B, Enantiospecific formation of a metal-mediated base pair inside a DNA duplex,
INORGANICA CHIMICA ACTA, 452, 181, (2016)

First author: Sebera, J, The effect of chemical modification of DNA base on binding of Hg-II and Ag-I in metal-mediated base pairs,
INORGANICA CHIMICA ACTA, 452, 199, (2016)

First author: Goez, A, Benchmarking Electron Densities and Electrostatic Potentials of Proteins from the Three-Partition Frozen Density Embedding Method,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 4843, (2016)

First author: Yousef, TA, Semiempirical studies, spectral analysis, in vitro antibacterial and DNA degradation studies of heterocyclic thiosemicarbazone ligand and its metal complexes,
JOURNAL OF MOLECULAR LIQUIDS, 222, 762, (2016)

First author: De Waele, V, Unraveling the Key Features of the Reactive State of Decatungstate Anion in Hydrogen Atom Transfer (HAT) Photocatalysis,
ACS CATALYSIS, 6, 7174, (2016)

First author: Luo, YH, Assembly of a high stable POM-based Cu(I) coordination polymer with visible-light-driven photocatalytic properties,
INORGANIC CHEMISTRY COMMUNICATIONS, 72, 13, (2016)

First author: Liu, XR, Theoretical Investigation of Donor-Acceptor Copolymers Based on C-, Si-, and Ge-Bridged Thieno[3,2-b]dithiophene for Organic Solar Cell Applications,
JOURNAL OF ELECTRONIC MATERIALS, 45, 5427, (2016)

First author: Li, JB, Stability of functionalized corannulene cations [R-C20H10](+): An influence of the nature of R-Group,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 2266, (2016)

First author: Gro, L, GenLocDip: A Generalized Program to Calculate and Visualize Local Electric Dipole Moments,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 2324, (2016)

First author: Fernando, A, Theoretical Investigation of Water Oxidation Catalysis by a Model Manganese Cubane Complex,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 21148, (2016)

First author: Walter, MR, Synthesis of Co-II-NO- Complexes and Their Reactivity as a Source of Nitroxyl,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 12459, (2016)

First author: Mangione, G, Electronic structure of CuTPP and CuTPP(F) complexes: a combined experimental and theoretical study II,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 24890, (2016)

First author: Zhao, RD, A new insight into pi-pi stacking involving remarkable orbital interactions,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 25452, (2016)

First author: Zhou, J, Computational understanding and experimental characterization of twice-as-smart quadruplex ligands as chemical sensors of bacterial nucleotide second messengers,
SCIENTIFIC REPORTS, 6, 25452, (2016)

First author: Lethiec, CM, Dependence of Plasmon Energies on the Acoustic Normal Modes of Ag-n (n=20, 84, and 120) Clusters,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 20572, (2016)

First author: Chulhai, DV, Simulating Ensemble-Averaged Surface-Enhanced Raman Scattering,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 20833, (2016)

First author: Turley, HK, Probing Two-Photon Molecular Properties with Surface-Enhanced Hyper-Raman Scattering: A Combined Experimental and Theoretical Study of Crystal Violet,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 20936, (2016)

First author: Mondal, S, Why CpAl-Cr(CO)(5) is linear while CpIn-Cr(CO)(5) is not? Understanding the structure and bonding of the CpE-Cr(CO)(5) (E = Group 13 element) complexes,
THEORETICAL CHEMISTRY ACCOUNTS, 135, 20936, (2016)

First author: Hjertenaes, E, Potential Energy Surfaces and Charge Transfer of PAH-Sodium-PAH Complexes,
CHEMPHYSCHEM, 17, 2908, (2016)

First author: Stankovic, B, Substituted naphthalenes: Stability, conformational flexibility and description of bonding based on ETS-NOCV method,
CHEMICAL PHYSICS LETTERS, 661, 136, (2016)

First author: Wang, PP, Role of the electronic excited-state hydrogen bonding in the nitro explosives detection by [Zn-2(oba)(2)(bpy)],
CHEMICAL PHYSICS LETTERS, 661, 257, (2016)

First author: Jiang, B, The Anion Effect on Li+ Ion Coordination Structure in Ethylene Carbonate Solutions,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 3554, (2016)

First author: Lv, JY, Thiocyanate-Free Ruthenium(II) Tetrabenzoporphyrin Sensitizers for Photoelectrochemical Cell: A DFT/TD-DFT Probe for Stability of Axial Donor Ligands,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 116, 1342, (2016)

First author: Zhou, YC, Phonon-electron coupling and tunneling effect on charge transport in organic semi-conductor crystals of C-n-BTBT,
JOURNAL OF CHEMICAL PHYSICS, 145, 1342, (2016)

First author: Mauck, CM, Singlet Fission via an Excimer-Like Intermediate in 3,6-Bis(thiophen-2-yl)diketopyrrolopyrrole Derivatives,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 11749, (2016)

First author: Arcisauskaite, V, Biradical character in the ground state of [Mn@Si-12](+): a DFT and CASPT2 study,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 24006, (2016)

First author: Huerta, E, Molecular Basis for the Recognition of Higher Fullerenes into Ureidopyrimidinone-Cyclotriveratrylene Self-Assembled Capsules,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 13496, (2016)

First author: Dimuthu, KL, Theoretical Insights into the Origin of Photoluminescence of Au-25(SR)(18)(-) Nanoparticles,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 11202, (2016)

First author: Azam, M, Structural elucidation and physicochemical properties of mononuclear Uranyl(VI) complexes incorporating dianionic units,
SCIENTIFIC REPORTS, 6, 11202, (2016)

First author: Rimal, G, Giant photocurrent enhancement by transition metal doping in quantum dot sensitized solar cells,
APPLIED PHYSICS LETTERS, 109, 242, (2016)

First author: Nodling, AR, Lewis Acids as Activators in CBS-Catalysed Diels-Alder Reactions: Distortion Induced Lewis Acidity Enhancement of SnCl4,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 13171, (2016)

First author: Wong, VHL, Synthesis, Structure and Catalytic Activity of NHC-Ag-I Carboxylate Complexes,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 13320, (2016)

First author: Jablonska, A, Comparison of the coordination geometries of Zn(II) and Cd(II) ions in complexes with water, methanol and bulky aryloxysilanethiolate ligands,
POLYHEDRON, 115, 219, (2016)

First author: Luo, L, Mechanistic insights into regioselective polymerization of 1,3-Dienes catalyzed by a bipyridine-ligated iron complex: A DFT study,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 116, 1274, (2016)

First author: Gostynski, R, Jahn-Teller distortion in tris[4,4,4-trifluoro-1-(2-thieny1)-1,3-butanedionato]manganese(III) isomers: An X-ray and computational study,
JOURNAL OF MOLECULAR STRUCTURE, 1119, 48, (2016)

First author: Akbari, A, Theoretical study of ht-[(ph)Pt(mu-PN)(mu-NP)PtMe2]-(CF3CO2) structure as a heavy dimer complex and comparison of results with experimental X-ray data,
ARABIAN JOURNAL OF CHEMISTRY, 9, S259, (2016)

First author: Ruzankin, SP, Analysis of spin-polarized solutions in the basis set of paired orbitals,
JOURNAL OF STRUCTURAL CHEMISTRY, 57, 997, (2016)

First author: Gayfulin, YM, Reversible Redox Transformations of Bridging Sulfide Ligands within Bioctahedral Rhenium Cluster Anions,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 57, 4066, (2016)

First author: Huidobro-Meezs, IL, The Role of Bulkiness in Haptotropic Shifts of Metal-Cumulene Complexes,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 57, 4226, (2016)

First author: Ponikiewski, L, Reactions of the Lithiated Diphosphine tBu(2)P-P(SiMe3)Li with [(eta(6)-C6H6)RuCl2](2) in the Presence of Tertiary Phosphines,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 57, 4241, (2016)

First author: Terrett, R, What computational chemistry and magnetic resonance reveal concerning the oxygen evolving centre in Photosystem II,
JOURNAL OF INORGANIC BIOCHEMISTRY, 162, 178, (2016)

First author: Kolesnikov, IV, Metal-polymer tribosystems: Basic recommendations for creating composites,
JOURNAL OF FRICTION AND WEAR, 37, 507, (2016)

First author: Makowski, M, Assessing Accuracy of Exchange-Correlation Functionals for the Description of Atomic Excited States,
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH, 230, 1425, (2016)

First author: Sahoo, S, Effect of location and filling of d-states on methane activation in single site Fe-based catalysts,
CHEMICAL PHYSICS LETTERS, 660, 48, (2016)

First author: Chen, ZQ, How Do Distance and Solvent Affect Halogen Bonding Involving Negatively Charged Donors?,
JOURNAL OF PHYSICAL CHEMISTRY B, 120, 8784, (2016)

First author: Yang, LH, Water exit pathways and proton pumping mechanism in B-type cytochrome c oxidase from molecular dynamics simulations,
BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS, 1857, 1594, (2016)

First author: Park, K, Resonance Raman spectroscopic study of the interaction between Co(II)rrinoids and the ATP:corrinoid adenosyltransferase PduO from Lactobacillus reuteri,
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, 21, 669, (2016)

First author: Soma, S, Distorted tetrahedral nickel-nitrosyl complexes: spectroscopic characterization and electronic structure,
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, 21, 757, (2016)

First author: van Leeuwen, R, Editorial for PCCP themed issue “Developments in Density Functional Theory”,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 20864, (2016)

First author: Zaccaria, F, The role of alkali metal cations in the stabilization of guanine quadruplexes: why K+ is the best,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 20895, (2016)

First author: Kovyrshin, A, Analytical gradients for excitation energies from frozen-density embedding,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 20955, (2016)

First author: Unsleber, JP, No need for external orthogonality in subsystem density-functional theory,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 21001, (2016)

First author: Chulhai, DV, External orthogonality in subsystem time-dependent density functional theory,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 21032, (2016)

First author: El Bakouri, O, Planar vs. three-dimensional X-6(2-), X2Y42-, and X3Y32- (X, Y = B, Al, Ga) metal clusters: an analysis of their relative energies through the turn-upside-down approach,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 21102, (2016)

First author: Hernandez-Fernandez, F, Effect of metallation, substituents and inter/intra-molecular polarization on electronic couplings for hole transport in stacked porphyrin dyads,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 21122, (2016)

First author: Du, WGH, A broken-symmetry density functional study of structures, energies, and protonation states along the catalytic O-O bond cleavage pathway in ba(3) cytochrome c oxidase from Thermus thermophilus,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 21162, (2016)

First author: Ramos, P, Constrained subsystem density functional theory,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 21172, (2016)

First author: Nicu, VP, Revisiting an old concept: the coupled oscillator model for VCD. Part 1: the generalised coupled oscillator mechanism and its intrinsic connection to the strength of VCD signals,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 21202, (2016)

First author: Nicu, VP, Revisiting an old concept: the coupled oscillator model for VCD. Part 2: implications of the generalised coupled oscillator mechanism for the VCD robustness concept,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 21213, (2016)

First author: Romanczyk, PP, Dissociative electron transfer in polychlorinated aromatics. Reduction potentials from convolution analysis and quantum chemical calculations,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 22573, (2016)

First author: Etcheverry-Berrios, A, Multiscale Approach to the Study of the Electronic Properties of Two Thiophene Curcuminoid Molecules,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 12808, (2016)

First author: Mohapatra, C, The Structure of the Carbene Stabilized Si2H2 May Be Equally Well Described with Coordinate Bonds as with Classical Double Bonds,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 10429, (2016)

First author: Behnia, A, Selective Oxygen Atom Insertion into an Aryl-Palladium Bond,
ORGANOMETALLICS, 35, 2645, (2016)

First author: Adhikary, J, Unique mononuclear Mn-II complexes of an end-off compartmental Schiff base ligand: experimental and theoretical studies on their bio-relevant catalytic promiscuity,
DALTON TRANSACTIONS, 45, 12409, (2016)

First author: Peng, BQ, Adsorption of Antibiotics on Graphene and Biochar in Aqueous Solutions Induced by pi-pi Interactions,
SCIENTIFIC REPORTS, 6, 12409, (2016)

First author: Morseth, ZA, Role of Macromolecular Structure in the Ultrafast Energy and Electron Transfer Dynamics of a Light-Harvesting Polymer,
JOURNAL OF PHYSICAL CHEMISTRY B, 120, 7937, (2016)

First author: Belferdi, F, Regioselective demethylation of quinoline derivatives. A DFT rationalization,
JOURNAL OF MOLECULAR STRUCTURE, 1118, 10, (2016)

First author: Shi, YA, Synthesis, crystal structure, electrochemistry and third-order nonlinear optical properties of two novel ferrocene derivatives,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 817, 36, (2016)

First author: Garbacz, P, Nuclear relaxation in an electric field enables the determination of isotropic magnetic shielding,
JOURNAL OF CHEMICAL PHYSICS, 145, 36, (2016)

First author: Singh, SK, An ab Initio Study of the Effect of Substituents on the n -> pi* Interactions between 7-Azaindole and 2,6-Difluorosubstituted Pyridines,
JOURNAL OF PHYSICAL CHEMISTRY A, 120, 6258, (2016)

First author: Papai, M, Effect of tert-Butyl Functionalization on the Photoexcited Decay of a Fe(II)-N-Heterocyclic Carbene Complex,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 17234, (2016)

First author: Tang, Y, On the Nature of Support Effects of Metal Dioxides MO2 (M = Ti, Zr, Hf, Ce, Th) in Single-Atom Gold Catalysts: Importance of Quantum Primogenic Effect,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 17514, (2016)

First author: Seegerer, A, Remote-Stereocontrol in Dienamine Catalysis: Z-Dienamine Preferences and Electrophile-Catalyst Interaction Revealed by NMR and Computational Studies,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 9864, (2016)

First author: Zhao, LL, Reaction Mechanism of the Hydrogermylation/Hydrostannylation of Unactivated Alkenes with Two-Coordinate E-II Hydrides (E=Ge, Sn): A Theoretical Study,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 11728, (2016)

First author: Braunschweig, H, Interactions of Isonitriles with Metal-Boron Bonds: Insertions, Coupling, Ring Formation, and Liberation of Monovalent Boron,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 11736, (2016)

First author: Hamieh, A, Investigation of Surface Alkylation Strategy in SOMC: In Situ Generation of a Silica-Supported Tungsten Methyl Catalyst for Cyclooctane Metathesis,
ORGANOMETALLICS, 35, 2524, (2016)

First author: Grimme, S, Ultra-fast computation of electronic spectra for large systems by tight-binding based simplified Tamm-Dancoff approximation (sTDA-xTB),
JOURNAL OF CHEMICAL PHYSICS, 145, 2524, (2016)

First author: Buter, J, Stereoselective Synthesis of 1-Tuberculosinyl Adenosine; a Virulence Factor of Mycobacterium tuberculosis,
JOURNAL OF ORGANIC CHEMISTRY, 81, 6686, (2016)

First author: Pratik, SM, Janus all-cis-1,2,3,4,5,6-Hexafluorocyclohexane: A Molecular Motif for Aggregation-Induced Enhanced Polarization,
CHEMPHYSCHEM, 17, 2373, (2016)

First author: York, JT, Determining the Impact of Ligand and Alkene Substituents on Bonding in Gold(I)-Alkene Complexes Supported by N-Heterocyclic Carbenes: A Computational Study,
JOURNAL OF PHYSICAL CHEMISTRY A, 120, 6064, (2016)

First author: Zhang, SZ, The Interactions between Imidazolium-Based Ionic Liquids and Stable Nitroxide Radical Species: A Theoretical Study,
JOURNAL OF PHYSICAL CHEMISTRY A, 120, 6089, (2016)

First author: Melendez, FJ, Analysis of the topology of the electron density and the reactivity descriptors of biomolecules with insecticide activity,
THEORETICAL CHEMISTRY ACCOUNTS, 135, 6089, (2016)

First author: Ito, S, Exploration of 1-Arylmethyl-1,3-diphosphacyclobutane-2,4-diyls as Hole Transfer Materials,
CHEMISTRYSELECT, 1, 3310, (2016)

First author: Ciancaleoni, G, Bonding Analysis in Homo- and Hetero-Trihalide Species: A Charge Displacement Study,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 1, 3804, (2016)

First author: Ardizzoia, GA, A Quantitative Description of the sigma-Donor and pi-Acceptor Properties of Substituted Phenanthrolines,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 1, 3829, (2016)

First author: Munzer, JE, Difluoroborenium Cation Stabilized by Hexaphenyl-Carbodiphosphorane: A Concise Study on the Molecular and Electronic Structure of [(Ph3P)(2)C(sic)BF2][BF4],
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 1, 3852, (2016)

First author: Prokes, L, Laser Ablation Synthesis of Gold Selenides by using a Mass Spectrometer as a Synthesizer: Laser Desorption Ionization Timeof- Flight Mass Spectrometry,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 11261, (2016)

First author: Grabowski, SJ, Comparison of Hydrogen and Gold Bonding in [XHX](-), [XAuX](-), and Isoelectronic [NgHNg](+), [NgAuNg](+) (X=Halogen, Ng=Noble Gas),
CHEMISTRY-A EUROPEAN JOURNAL, 22, 11317, (2016)

First author: Mei, L, An Unprecedented Two-Fold Nested Super-Polyrotaxane: SulfateDirected Hierarchical Polythreading Assembly of Uranyl Polyrotaxane Moieties,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 11329, (2016)

First author: Cortese, AJ, Oxygen Anion Solubility as a Factor in Molten Flux Crystal Growth, Synthesis, and Characterization of Four New Reduced Lanthanide Molybdenum Oxides: Ce4.918(3)Mo3O16, Pr4.880(3)Mo3O16, Nd4.910(3)Mo3O16, and Sm4.952(3)Mo3O16,
CRYSTAL GROWTH & DESIGN, 16, 4225, (2016)

First author: Boereboom, JM, Toward Hamiltonian Adaptive QM/MM: Accurate Solvent Structures Using Many-Body Potentials,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 3441, (2016)

First author: Novak, M, Modulating Electron Sharing in Ion-pi-Receptors via Substitution and External Electric Field: A Route toward Bond Strengthening,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 3788, (2016)

First author: Peeples, CA, Implementation of the SM12 Solvation Model into ADF and Comparison with COSMO,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 4033, (2016)

First author: Su, DM, A relativistic DFT probe of polypyrrolic macrocyclic diuranium(III) complexes with terminal solvents and iodines,
JOURNAL OF MOLECULAR MODELING, 22, 4033, (2016)

First author: Manzetti, S, The accurate wavefunction of the active space of the rhenium dimer resolved using the ab initio Brueckner coupled-cluster method,
STRUCTURAL CHEMISTRY, 27, 1071, (2016)

First author: Pandey, KK, Relativistic DFT calculations of structure and Sn-119 NMR chemical shifts for bent M-Sn-C bonding in Power’s metallostannylenes of chromium, molybdenum, tungsten and iron and diaryl stannylenes,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 815-816, 23, (2016)

First author: Makarewicz, E, On the nature of interactions in the (F2OXeNCCH3)-N-… complex: Is there the Xe(IV)N bond?,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 1876, (2016)

First author: Shen, J, DFT Study on the Mechanism of the Electrochemical Reduction of CO2 Catalyzed by Cobalt Porphyrins,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 15714, (2016)

First author: Visser, BR, First spectroscopic observation of gold(I) butadiynylide: Photodetachment velocity map imaging of the AuC4H anion,
JOURNAL OF CHEMICAL PHYSICS, 145, 15714, (2016)

First author: Chakraborty, D, Optical response and gas sequestration properties of metal cluster supported graphene nanoflakes,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 18811, (2016)

First author: Rauhalahti, M, Magnetic response properties of gaudiene – a cavernous and aromatic carbocage,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 18880, (2016)

First author: Alkan, F, Spin-orbit effects on the Sn-119 magnetic-shielding tensor in solids: a ZORA/DFT investigation,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 18914, (2016)

First author: Ramanantoanina, H, Core electron excitations in U4+: modelling of the nd(10)5f(2) -> nd(9)5f(3) transitions with n=3, 4 and 5 by ligand field tools and density functional theory,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 19020, (2016)

First author: Ramanathan, N, PCl3-C6H6 heterodimers: evidence for P center dot center dot center dot pi phosphorus bonding at low temperatures,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 19350, (2016)

First author: Novotny, J, Lone-pair-pi interactions: analysis of the physical origin and biological implications,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 19472, (2016)

First author: Calegari, F, Charge migration induced by attosecond pulses in bio-relevant molecules,
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 49, 19472, (2016)

First author: Qu, N, A computational investigation of polypyrrolic macrocyclic actinyl complexes: effects of explicit solvent coordination on structure, vibrational spectra and redox property,
THEORETICAL CHEMISTRY ACCOUNTS, 135, 19472, (2016)

First author: Durec, M, Modified Guanines as Constituents of Smart Ligands for Nucleic Acid Quadruplexes,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 10912, (2016)

First author: Nagurniak, GR, Shedding Light on the Nature of Host-Guest Interactions in PAHs-ExBox(4+) Complexes,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 15480, (2016)

First author: Liu, L, The importance of dynamics studies on the design of sandwich structures: a CrB24 case,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 18336, (2016)

First author: Zanetti-Polzi, L, Extending the essential dynamics analysis to investigate molecular properties: application to the redox potential of proteins,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 18450, (2016)

First author: Zhang, DW, Effects of p-(Trifluoromethoxy)benzyl and p-(Trifluoromethoxy)phenyl Molecular Architecture on the Performance of Naphthalene Tetracarboxylic Diimide-Based Air Stable n-Type Semiconductors,
ACS APPLIED MATERIALS & INTERFACES, 8, 18277, (2016)

First author: Shelby, ML, Ultrafast Excited State Relaxation of a Metalloporphyrin Revealed by Femtosecond X-ray Absorption Spectroscopy,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 8752, (2016)

First author: Cameron, JM, Investigating the Transformations of Polyoxoanions Using Mass Spectrometry and Molecular Dynamics,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 8765, (2016)

First author: Vengut-Climent, E, Glucose-Nucleobase Pseudo Base Pairs: Biomolecular Interactions within DNA,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 55, 8643, (2016)

First author: Martin-Rodriguez, A, DFT approaches to transport calculations in magnetic single-molecule devices,
THEORETICAL CHEMISTRY ACCOUNTS, 135, 8643, (2016)

First author: Plasser, F, Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps,
JOURNAL OF CHEMICAL PHYSICS, 145, 8643, (2016)

First author: de Gier, HD, Promising Strategy To Improve Charge Separation in Organic Photovoltaics: Installing Permanent Dipoles in PCBM Analogues,
JOURNAL OF PHYSICAL CHEMISTRY A, 120, 4664, (2016)

First author: Bistoni, G, pi Activation of Alkynes in Homogeneous and Heterogeneous Gold Catalysis,
JOURNAL OF PHYSICAL CHEMISTRY A, 120, 5239, (2016)

First author: Fernando, A, Deciphering the Ligand Exchange Process on Thiolate Monolayer Protected Au-38(SR)(24) Nanoclusters,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 14948, (2016)

First author: Xu, WH, Is the chemistry of lawrencium peculiar?,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 17351, (2016)

First author: Novotny, J, Interpreting the Paramagnetic NMR Spectra of Potential Ru(III) Metallodrugs: Synergy between Experiment and Relativistic DFT Calculations,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 8432, (2016)

First author: Olavarria-Contreras, IJ, C-Au Covalently Bonded Molecular Junctions Using Nonprotected Alkynyl Anchoring Groups,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 8465, (2016)

First author: Hamdaoui, M, Evidence of a Donor-Acceptor (Ir-H)-> SiR3 Interaction in a Trapped Ir(III) Silane Catalytic Intermediate,
ORGANOMETALLICS, 35, 2207, (2016)

First author: Gaggioli, CA, Strong Electron-Donating Ligands Accelerate the Protodeauration Step in Gold(I)-Catalyzed Reactions: A Quantitative Understanding of the Ligand Effect,
ORGANOMETALLICS, 35, 2275, (2016)

First author: Gieseldng, RL, Semiempirical Modeling of Ag Nanoclusters: New Parameters for Optical Property Studies Enable Determination of Double Excitation Contributions to Plasmonic Excitation,
JOURNAL OF PHYSICAL CHEMISTRY A, 120, 4542, (2016)

First author: Nechay, MR, Histone Deacetylase 8: Characterization of Physiological Divalent Metal Catalysis,
JOURNAL OF PHYSICAL CHEMISTRY B, 120, 5884, (2016)

First author: Kiawi, DM, Water Dissociation upon Adsorption onto Free Iron Clusters Is Size Dependent,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 2381, (2016)

First author: Lu, SI, Application of discrete solvent reaction field to second-order susceptibility of organic molecular crystal,
THEORETICAL CHEMISTRY ACCOUNTS, 135, 2381, (2016)

First author: Zaccaria, F, Insights on Selenium and Tellurium Diaryldichalcogenides: A Benchmark DFT Study,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 1672, (2016)

First author: Boes, JR, Neural Network and ReaxFF Comparison for Au Properties,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 116, 979, (2016)

First author: Pan, S, A Noble Interaction: An Assessment of Noble Gas Binding Ability of Metal Oxides (Metal=Cu, Ag, Au),
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 116, 1016, (2016)

First author: Gowda, V, Structure Elucidation of an Yttrium Diethyldithiocarbamato-Phenanthroline Complex by X-ray Crystallography, Solid-State NMR, and ab-initio Quantum Chemical Calculations,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 116, 3278, (2016)

First author: Wolf, P, Correlating Synthetic Methods, Morphology, Atomic-Level Structure, and Catalytic Activity of Sn-beta Catalysts,
ACS CATALYSIS, 6, 4047, (2016)

First author: Raimbault, N, Gauge-Invariant Formulation of Circular Dichroism,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 3278, (2016)

First author: Conradie, J, Bond stretch isomers of d(4) tris(benzoylacetonato-kappa O-2,O ‘)Mn(III),
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1087, 1, (2016)

First author: Pandey, KK, The nature of M-PNR2 bonds in the electrophilic phosphinidene complexes [(L)(CO)(3)M{PNR2}](+) (L = PMe3, PPh3; M = Co, Rh, Ir; R = Me, Pr-i): Structure, bonding and P-31 NMR study,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 813, 84, (2016)

First author: Couce-Rios, A, The Origin of Anti-Markovnikov Regioselectivity in Alkene Hydroamination Reactions Catalyzed by [Rh(DPEphos)](+),
CHEMISTRY-A EUROPEAN JOURNAL, 22, 9311, (2016)

First author: Roue, S, Double Insertion of Thiophene Rings in Polyynediyl Chains to Stabilize Nanoscaled Molecular Wires with [Cp*(dppe)Fe] Termini,
ORGANOMETALLICS, 35, 2057, (2016)

First author: Pathak, AD, Reactive force field development for magnesium chloride hydrates and its application for seasonal heat storage,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 15838, (2016)

First author: van Rooyen, PH, Orientation of trimethylolethane cyclic phosphite in rhodium complexes: Structure of [Rh(CH3COCHCOCH3)(CO)(P(OCH2)(3)CCH3)],
POLYHEDRON, 111, 161, (2016)

First author: Garcia-Lastra, JM, Electronic Structure of Low-Dimensional Carbon pi-Systems,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 12362, (2016)

First author: Mahmoodinia, M, Influence of Carbon Support on Electronic Structure and Catalytic Activity of Pt Catalysts: Binding to the CO Molecule,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 12452, (2016)

First author: Kuncheria, J, Oxidation of a binuclear ruthenium carbonyl complex,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 812, 183, (2016)

First author: Petz, W, Proton Affinities of Cationic Carbone Adducts [AC(PPh3)(2)](+) (A = Halogen, Hydrogen, Methyl) and Unusual Electronic Structures of the Cations and Dications [AC(H)(PPh3)(2)](2+),
CHEMISTRY-A EUROPEAN JOURNAL, 22, 8536, (2016)

First author: Miro, P, Self-Assembly of Uranyl-Peroxide Nanocapsules in Basic Peroxidic Environments,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 8571, (2016)

First author: Schnee, G, Deprotonation of Al2Me6 by Sterically Bulky NHCs: Scope, Rationale through DFT Studies, and Application in the Methylenation of Carbonyl Substrates,
ORGANOMETALLICS, 35, 1726, (2016)

First author: Conradie, J, Metalloporphyrin-Nitroxyl Interactions: The Low-Energy States of Reduced Manganese, Iron, and Cobalt Porphyrin Nitrosyls,
JOURNAL OF PHYSICAL CHEMISTRY B, 120, 4972, (2016)

First author: Kanno, S, Design of spin-forbidden transitions for polypyridyl metal complexes by time-dependent density functional theory including spin-orbit interaction,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 14466, (2016)

First author: Liu, C, Entangled Uranyl Organic Frameworks with (10,3)-b Topology and Polythreading Network: Structure, Luminescence, and Computational Investigation,
INORGANIC CHEMISTRY, 55, 5540, (2016)

First author: El-Hamdi, M, Complexes of Adamantane-Based Group 13 Lewis Acids and Superacids: Bonding Analysis and Thermodynamics of Hydrogen Splitting,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 1355, (2016)

First author: Koval, P, Optical response of silver clusters and their hollow shells from linear-response TDDFT,
JOURNAL OF PHYSICS-CONDENSED MATTER, 28, 1355, (2016)

First author: Mastrorilli, P, Uncovering Intramolecular pi-Type Hydrogen Bonds in Solution by NMR Spectroscopy and DFT Calculations,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 7964, (2016)

First author: Boughlala, Z, Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism,
CHEMISTRYOPEN, 5, 247, (2016)

First author: Ghosh, A, The Valence States of Copernicium and Flerovium,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 5, 2989, (2016)

First author: Celedon, S, Side-Chain Metallopolymers Containing Second-Order NLO-Active Bimetallic Ni-II and Pd-II Schiff-Base Complexes: Syntheses, Structures, Electrochemical and Computational Studies,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 5, 3012, (2016)

First author: Chen, X, The role of chelating ligands and central metals in the oxygen reduction reaction activity: a DFT study,
RUSSIAN JOURNAL OF ELECTROCHEMISTRY, 52, 555, (2016)

First author: Kruse, CP, Variable Borohydride Hapticity in Nickel(II) Scorpionate Complexes [(TpR,Me)Ni(n-BH4)]: TpR,Me = hydrotris{3-R-5-methyl-1-pyrazolyl}borate; R = Ph, n=3 vs. R = Me, n=4,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 52, 2474, (2016)

First author: Bortoli, M, Addition-Elimination or Nucleophilic Substitution? Understanding the Energy Profiles for the Reaction of Chalcogenolates with Dichalcogenides,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 2752, (2016)

First author: Goesten, MG, Evidence for a chemical clock in oscillatory formation of UiO-66,
NATURE COMMUNICATIONS, 7, 2752, (2016)

First author: Wei, HL, A theoretical study of charge-transport parameters for a hydrogen-bonded organic semiconductor: the indigo and s-indaceno [1,2-b:5,6-b ‘] dithiophene-4,9-dione derivatives,
SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 31, 2752, (2016)

First author: Matthiesen, JE, Electrochemical Conversion of Muconic Acid to Biobased Diacid Monomers,
ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 4, 3575, (2016)

First author: Tidey, JP, High-pressure studies of three polymorphs of a palladium(II) oxathioether macrocyclic complex,
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING, 72, 357, (2016)

First author: Babashkina, MG, CdS Nanoparticles Fabricated from the Single-Source Precursor [Cd{Et2NC(S)NP(S)(OiPr)(2)}(2)]: In Depth Experimental and Theoretical Studies,
CRYSTAL GROWTH & DESIGN, 16, 3287, (2016)

First author: Jiang, N, Nanoscale Chemical Imaging of a Dynamic Molecular Phase Boundary with Ultrahigh Vacuum Tip-Enhanced Raman Spectroscopy,
NANO LETTERS, 16, 3898, (2016)

First author: Vorobyev, V, Synthesis and crystal structure of mer-nitroaquatriamminenitrosylruthenium(II) nitrate [RuNO(NH3)(3)(NO2)(H2O)](NO3)(2),
INORGANIC CHEMISTRY COMMUNICATIONS, 68, 1, (2016)

First author: Liu, RY, Geometrical isomers of tris(beta-diketonato)metal(III) complexes for M = Cr or Co: Synthesis, X-ray structures and DFT study,
INORGANICA CHIMICA ACTA, 447, 59, (2016)

First author: Smith, ARG, Exact exchange and the density functional theory of metal-to-ligand charge-transfer in fac-Ir(ppy)(3),
ORGANIC ELECTRONICS, 33, 110, (2016)

First author: Zhang, LY, Density functional study on the effect of aromatic rings flanked by bithiophene of novel electron donors in small-molecule organic solar cells,
MATERIALS CHEMISTRY AND PHYSICS, 175, 13, (2016)

First author: Fihey, A, How Metals Can Help Multiphotochromism: An Ab Initio Study,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 11140, (2016)

First author: Szell, PMJ, Cl-35 Solid-State NMR and Computational Study of Chlorine Halogen Bond Donors in Single-Component Crystalline Chloronitriles,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 11121, (2016)

First author: Zlatar, M, Excited States of Pt(PF3)(4) and Their Role in Focused Electron Beam Nanofabrication,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 10667, (2016)

First author: Majid, A, A density functional theory study of electronic properties of substitutional alloying of monolayer MoS2 and CeS2 surface models,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1084, 98, (2016)

First author: Adonin, SA, Binuclear bromide complex of Bi(III): Thermally induced changes in optical properties,
JOURNAL OF MOLECULAR STRUCTURE, 1112, 21, (2016)

First author: Ruger, R, Tight-binding approximations to time-dependent density functional theory – A fast approach for the calculation of electronically excited states,
JOURNAL OF CHEMICAL PHYSICS, 144, 21, (2016)

First author: Alemayehu, AB, Tungsten Biscorroles: New Chiral Sandwich Compounds,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 6914, (2016)

First author: Hong, S, Atomistic-Scale Analysis of Carbon Coating and Its Effect on the Oxidation of Aluminum Nanoparticles by ReaxFF-Molecular Dynamics Simulations,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 9464, (2016)

First author: Melendez, FJ, Theoretical study of global and local reactivities of coumarin and its hydroxylated derivatives,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 116, 663, (2016)

First author: Arras, J, Intermolecular Sn-119,P-31 Through-Space Spin-Spin Coupling in a Solid Bivalent Tin Phosphido Complex,
INORGANIC CHEMISTRY, 55, 4669, (2016)

First author: Stasyuk, OA, How amino and nitro substituents direct electrophilic aromatic substitution in benzene: an explanation with Kohn-Sham molecular orbital theory and Voronoi deformation density analysis,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 11624, (2016)

First author: Pan, S, sigma-Aromatic cyclic M-3(+) (M = Cu, Ag, Au) clusters and their complexation with dimethyl imidazol-2-ylidene, pyridine, isoxazole, furan, noble gases and carbon monoxide,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 11661, (2016)

First author: Szatylowicz, H, Towards physical interpretation of substituent effects: the case of meta- and para-substituted anilines,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 11711, (2016)

First author: Mandal, S, Viability of aromatic all-pnictogen anions,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 11738, (2016)

First author: Mondal, S, 10-pi-Electron arenes a la carte: structure and bonding of the [E-(CnHn)-E](n-6) (E = Ca, Sr, Ba; n=6-8) complexes,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 11909, (2016)

First author: Kravtsova, AN, In silico study of the atomic and electronic structure of quantum dots of the CdTe family doped with atoms of rare earth elements,
JOURNAL OF STRUCTURAL CHEMISTRY, 57, 491, (2016)

First author: Lacerda, LCT, Oxidative dehydration reaction of glycerol into acrylic acid: A first-principles prediction of structural and thermodynamic parameters of a bifunctional catalyst,
CHEMICAL PHYSICS LETTERS, 651, 161, (2016)

First author: Xie, J, Size and Promoter Effects in Supported Iron Fischer-Tropsch Catalysts: Insights from Experiment and Theory,
ACS CATALYSIS, 6, 3147, (2016)

First author: Nguyen, TAN, Structures and Bonding Situation of Iron Complexes of Group-13 Half-Sandwich ECp* (E = B to TI) Based on DFT Calculations,
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 642, 609, (2016)

First author: Barrera, M, On the performance of ruthenium dyes in dye sensitized solar cells: a free cluster approach based on theoretical indexes,
JOURNAL OF MOLECULAR MODELING, 22, 609, (2016)

First author: Shah, SAA, Synthesis, modeling and photovoltaic properties of a benzothiadiazole based molecule for dye-sensitized solar cells,
JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, 27, 4501, (2016)

First author: Xu, HT, Selectively catalytic activity of metal-organic frameworks depending on the N-position within the pyridine ring of their building blocks,
JOURNAL OF SOLID STATE CHEMISTRY, 237, 323, (2016)

First author: Viveka, S, Structural, spectral, and theoretical investigations of 5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid,
RESEARCH ON CHEMICAL INTERMEDIATES, 42, 4497, (2016)

First author: Farberovich, OV, Ultrafast quantum spin-state switching in the Co-octaethylporphyrin molecular magnet with a terahertz pulsed magnetic field,
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 405, 169, (2016)

First author: Yue, NLS, Chemistry of palladium(II) with bis(3-amidopyridine) ligands,
INORGANICA CHIMICA ACTA, 445, 37, (2016)

First author: Jian, T, Manganese-centered tubular boron cluster-MnB16-: A new class of transition-metal molecules,
JOURNAL OF CHEMICAL PHYSICS, 144, 37, (2016)

First author: Fan, JX, Theoretical Study on Charge Transport Properties of Intra- and Extra-Ring Substituted Pentacene Derivatives,
JOURNAL OF PHYSICAL CHEMISTRY A, 120, 2390, (2016)

First author: Fernando, A, Theoretical Investigation of Water Oxidation on Fully Saturated Mn2O3 and Mn2O4 Complexes,
JOURNAL OF PHYSICAL CHEMISTRY A, 120, 2480, (2016)

First author: Dimuthu, KL, Effect of Aliphatic versus Aromatic Ligands on the Structure and Optical Absorption of Au-20(SR)(16),
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 8354, (2016)

First author: Pathak, AD, A DFT-based comparative equilibrium study of thermal dehydration and hydrolysis of CaCl2 hydrates and MgCl2 hydrates for seasonal heat storage,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 10059, (2016)

First author: Izzet, G, Hierarchical Self-Assembly of Polyoxometalate-Based Hybrids Driven by Metal Coordination and Electrostatic Interactions: From Discrete Supramolecular Species to Dense Monodisperse Nanoparticles,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 5093, (2016)

First author: Kondinski, A, Rotational Isomerism, Electronic Structures, and Basicity Properties of “Fully-Reduced” V-14-type Heteropolyoxovanadates,
INORGANIC CHEMISTRY, 55, 3777, (2016)

First author: Martinez, JP, Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C-2v-C-82,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 5953, (2016)

First author: Lamine, W, Ill-advised self-interaction contribution in modelling anionic attack along a reaction path,
MOLECULAR PHYSICS, 114, 1066, (2016)

First author: Kohout, M, Atomic shell structure determined by the curvature of the electron position uncertainty,
MOLECULAR PHYSICS, 114, 1297, (2016)

First author: Zendaoui, SM, Ten-Electron Donor Indenyl Anion in Binuclear Transition-Metal Sandwich Complexes: Electronic Structure and Bonding Analysis,
CHEMISTRYSELECT, 1, 940, (2016)

First author: Guo, YR, A theoretical probe for pentavalent bis-imido uranium complexes containing diverse axial substituents and equatorial donors: U-N multiple bond and structural/electronic properties,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1082, 21, (2016)

First author: Kang, S, Update to ACE-molecule: Projector augmented wave method on lagrange-sinc basis set,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 116, 644, (2016)

First author: Ali, SM, Complexation thermodynamics of diglycolamide with f-elements: solvent extraction and density functional theory analysis,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 9816, (2016)

First author: Lin, ZG, Platinum-Containing Polyoxometalates: syn- and anti-[Pt-2(II)(-PW11O39)(2)](10-) and Formation of the Metal-Metal-Bonded di-Pt-III Derivatives,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 5514, (2016)

First author: Munoz-Castro, A, Surface on Surface. Survey of the Monolayer Gold-Graphene Interaction from Au-12 and PAH via Relativistic DFT Calculations,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 7358, (2016)

First author: Protchenko, AV, Enabling and Probing Oxidative Addition and Reductive Elimination at a Group 14 Metal Center: Cleavage and Functionalization of E-H Bonds by a Bis(boryl)stannylene,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 4555, (2016)

First author: Gorgannezhad, L, Complex of manganese (II) with curcumin: Spectroscopic characterization, DFT study, model-based analysis and antiradical activity,
JOURNAL OF MOLECULAR STRUCTURE, 1109, 139, (2016)

First author: Chen, X, How the Substituents in Corannulene and Sumanene Derivatives Alter Their Molecular Assemblings and Charge Transport Properties?-A Theoretical Study with a Dimer Model,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 813, (2016)

First author: Pandey, KK, Theoretical insights into the relative bonding of normal and abnormal N-heterocyclic carbenes in [PdCl2(NHCR)(2)] and [PdCl2(NHCR)(aNHC(R))] (R=H, Ph, Mes),
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 116, 537, (2016)

First author: Kroutil, O, Pt center dot center dot center dot H Nonclassical Interaction in Water-Dissolved Pt(II) Complexes: Coaction of Electronic Effects with Solvent-Assisted Stabilization,
INORGANIC CHEMISTRY, 55, 3252, (2016)

First author: Abella, L, La3N@C-92: An Endohedral Metallofullerene Governed by Kinetic Factors?,
INORGANIC CHEMISTRY, 55, 3302, (2016)

First author: Era, M, PbBr-Based Layered Perovskite Organic-Inorganic Superlattice Having Carbazole Chromophore; Hole-Mobility and Quantum Mechanical Calculation,
JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 16, 3159, (2016)

First author: Pietra, F, Tuning the Lattice Parameter of InxZnyP for Highly Luminescent Lattice-Matched Core/Shell Quantum Dots,
ACS NANO, 10, 4754, (2016)

First author: Zhang, J, Force Field Benchmark of Organic Liquids. 2. Gibbs Energy of Solvation (vol 55, pg 1192, 2015),
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 56, 819, (2016)

First author: Ehbets, J, Synthesis and Hydrolysis of Alkoxy(aminoalkyl)diorganylsilanes of the Formula Type R-2(RO)Si(CH2)(n)NH2 (R = Alkyl, n=1-3): A Systematic Experimental and Computational Study,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 56, 1641, (2016)

First author: Majerz, I, Proton Transfer Influence on Geometry and Electron Density in Benzoic Acid-Pyridine Complexes,
HELVETICA CHIMICA ACTA, 99, 286, (2016)

First author: Sedlak, R, New Insight into the Nature of Bonding in the Dimers of Lappert’s Stannylene and Its Ge Analogs: A Quantum Mechanical Study,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 1696, (2016)

First author: Su, J, On the oxidation states of metal elements in MO3 (-) (M=V, Nb, Ta, Db, Pr, Gd, Pa) anions,
SCIENCE CHINA-CHEMISTRY, 59, 442, (2016)

First author: Cao, HY, Electronic structures and solvent effects of unsymmetrical neo-confused porphyrin: DFT and TDDFT-IEFPCM investigations,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1081, 18, (2016)

First author: Ding, XL, Theoretical study on the neutral and ionic Cu(I) phosphorescent complexes with 2-(2 ‘-quinolyl)benzimidazole and phosphine mixed,
ORGANIC ELECTRONICS, 31, 111, (2016)

First author: Qu, H, Infrared Photodissociation Spectroscopy and Density Functional Theory Study of Carbon Suboxide Complexes [M(CO)(4)(C3O2)](+) (M = Fe, Co, Ni),
JOURNAL OF PHYSICAL CHEMISTRY A, 120, 1978, (2016)

First author: Simpson, S, Modulating Bond Lengths via Backdonation: A First-Principles Investigation of a Quinonoid Zwitterion Adsorbed to Coinage Metal Surfaces,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 6633, (2016)

First author: Yue, NLS, Palladium(II) macrocycles and lanterns,
POLYHEDRON, 108, 67, (2016)

First author: Lichtenberg, C, Aminotroponiminates: Alkali Metal Compounds Reveal Unprecedented Coordination Modes,
ORGANOMETALLICS, 35, 894, (2016)

First author: Murphy, CJ, Charge-Transfer-Induced Magic Cluster Formation of Azaborine Heterocycles on Noble Metal Surfaces,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 6020, (2016)

First author: Kozlova, SG, Lability of lone electron pairs at Bi(III) and polymorphism of TBA(4)[Mo8O26(BiI3)(2)]: Theoretical study,
INORGANICA CHIMICA ACTA, 443, 1, (2016)

First author: Teyar, B, Electronic Structure and Magnetic Properties of Dioxo-Bridged Diuranium Complexes with Diamond-Core Structural Motifs: A Relativistic DFT Study,
INORGANIC CHEMISTRY, 55, 2870, (2016)

First author: Azarias, C, Modeling the photosensitizing properties of thiolate-protected gold nanoclusters,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 7737, (2016)

First author: Muniz, J, Bond formation, electronic structure, and energy storage properties on polyoxometalate-carbon nanocomposites,
THEORETICAL CHEMISTRY ACCOUNTS, 135, 7737, (2016)

First author: Servis, MJ, A Molecular Dynamics Study of Tributyl Phosphate and Diamyl Amyl Phosphonate Self-Aggregation in Dodecane and Octane,
JOURNAL OF PHYSICAL CHEMISTRY B, 120, 2796, (2016)

First author: Hlina, JA, Metal-Metal Bonding in Uranium-Group 10 Complexes,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 3333, (2016)

First author: Karakas, A, Computational studies on linear, second and third-order nonlinear optical properties of novel styrylquinolinium dyes,
CHEMICAL PHYSICS LETTERS, 648, 3333, (2016)

First author: Artemova, S, Automatic Molecular Structure Perception for the Universal Force Field,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 1191, (2016)

First author: Tykarska, M, The inversion phenomenon of the helical twist sense in antiferroelectric liquid crystal phase from electronic and vibrational circular dichroism,
LIQUID CRYSTALS, 43, 462, (2016)

First author: Ramanathan, N, Non-covalent C-Cl center dot center dot center dot pi interaction in acetylene-carbon tetrachloride adducts: Matrix isolation infrared and ab initio computational studies,
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 157, 69, (2016)

First author: Gorczak, N, Computational design of donor-bridge-acceptor systems exhibiting pronounced quantum interference effects,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 6773, (2016)

First author: Zhang, J, Efficient Simulation of Large Materials Clusters Using the Jaguar Quantum Chemistry Program: Parallelization and Wavefunction Initialization,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 116, 357, (2016)

First author: Bushnell, EAC, Identifying Similarities and Differences Between Analogous Bisdithiolene and Bisdiselenolene Complexes: A Computational Study,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 116, 369, (2016)

First author: Milewska, K, Highly tilted liquid crystalline materials possessing a direct phase transition from antiferroelectric to isotropic phase,
MATERIALS CHEMISTRY AND PHYSICS, 171, 33, (2016)

First author: Lashgari, A, NEW PHOSPHORUS COMPOUNDS K[PCL3(X)] (X= SCN, CN): PREPARATION AND DFT AND SPECTROSCOPIC STUDIES,
JOURNAL OF THE CHILEAN CHEMICAL SOCIETY, 61, 2821, (2016)

First author: Khlebopros, RG, On the possibility of phase transitions with the formation of SiO2 peroxide forms in the earth mantle and their effect on mantle convection,
JOURNAL OF STRUCTURAL CHEMISTRY, 57, 417, (2016)

First author: Sagan, F, Non-Covalent Interactions in Hydrogen Storage Materials LiN(CH3)(2)BH3 and KN(CH3)(2)BH3,
CRYSTALS, 6, 417, (2016)

First author: Szatylowicz, H, Effect of Intra- and Intermolecular Interactions on the Properties of para-Substituted Nitrobenzene Derivatives,
CRYSTALS, 6, 417, (2016)

First author: Xu, CQ, Periodicity and Covalency of [MX2](-) (M = Cu, Ag, Au, Rg; X = H, Cl, CN) Complexes,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 6, 1395, (2016)

First author: Nhung, NTA, Structural variations and chemical bonding in platinum complexes of Group 14 heavier tetrylene homologues (germylene to plumbylene),
INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL, 55, 269, (2016)

First author: Petrov, PA, Cluster [Re3S5(Dppe)(3)](+) and its oxidation to [Re3S4(SO2)(Dppe)(3)](+),
RUSSIAN JOURNAL OF COORDINATION CHEMISTRY, 42, 196, (2016)

First author: Plasser, F, Efficient and Flexible Computation of Many-Electron Wave Function Overlaps,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 1207, (2016)

First author: Bistoni, G, Advances in Charge Displacement Analysis,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 1236, (2016)

First author: Hu, ZW, Simulating Third-Order Nonlinear Optical Properties Using Damped Cubic Response Theory within Time-Dependent Density Functional Theory,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 12, 1294, (2016)

First author: Matsumiya, M, Analysis of coordination states for Dy(II) and Dy(III) complexes in ionic liquids by Raman spectroscopy and DFT calculation,
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First author: Gao, Y, Actinide-embedded gold superatom models: Electronic structure, spectroscopic properties, and applications in surface-enhanced Raman scattering,
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First author: Cheng, J, Guanidimidazole-quanternized and cross-linked alkaline polymer electrolyte membrane for fuel cell application,
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First author: Bowen, AM, Exploiting orientation-selective DEER: determining molecular structure in systems containing Cu(II) centres,
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First author: Ponzi, A, Photoionization of furan from the ground and excited electronic states,
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First author: Roy, SK, A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO-,
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First author: Ogawa, J, Structural Effects of the Donor Moiety on Reduction Kinetics of Oxidized Dye in Dye-Sensitized Solar Cells,
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First author: Halbert, S, Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d(0) Olefin Metathesis Catalysts,
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First author: Hamzaoui, B, Solid-State NMR and DFT Studies on the Formation of Well-Defined Silica-Supported Tantallaaziridines: From Synthesis to Catalytic Application,
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First author: Blass, BL, Structural, Computational, and Spectroscopic Investigation of [Pd(kappa(3)-1,1 ‘-bis(di-tert-butylphosphino)ferrocenediyl)X](+) (X = Cl, Br, I) Compounds,
ORGANOMETALLICS, 35, 462, (2016)

First author: Biasiolo, L, Cyclization of 2-Alkynyldimethylaniline on Gold(I) Cationic and Neutral Complexes,
ORGANOMETALLICS, 35, 595, (2016)

First author: Morgenstern, A, The influence of zero-flux surface motion on chemical reactivity,
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First author: Monasterio, Z, Cationic 1,2,3-Triazolium Alkynes: Components To Enhance 1,4-Regioselective Azide-Alkyne Cycloaddition Reactions,
ORGANIC LETTERS, 18, 788, (2016)

First author: Luo, YF, Theoretical Insights into the Phosphorescence Quantum Yields of Cyclometalated (C boolean AND C*) Platinum(II) NHC Complexes: pi-Conjugation Controls the Radiative and Nonradiative Decay Processes,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 3462, (2016)

First author: Chauhan, V, Ni9Te6(PEt3)(8)C-60 Is a Superatomic Superalkali Superparamagnetic Cluster Assembled Material (S-3-CAM),
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 1916, (2016)

First author: Dominikowska, J, Source of Cooperativity in Halogen-Bonded Haloamine Tetramers,
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First author: Zhong, YX, A theoretical probe of high-valence uranium and transuranium silylamides: Structural and redox properties,
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First author: Alfurayj, IA, Structural Characterization of Thermochromic and Spin Equilibria in Solid-State Ni(detu)(4)Cl-2 (detu = N,N ‘-Diethylthiourea),
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First author: Tang, QQ, Sc2O@C-3v(8)-C-82: A Missing Isomer of Sc2O@C-82,
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First author: Jian, JW, Observation of Main-Group Tricarbonyls [B(CO)(3)] and [C(CO)(3)](+) Featuring a Tilted One-Electron Donor Carbonyl Ligand,
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First author: Tainter, CJ, Reactive Force Field Modeling of Zinc Oxide Nanoparticle Formation,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 2950, (2016)

First author: Dong, HF, Fluorescent MoS2 Quantum Dots: Ultrasonic Preparation, Up-Conversion and Down-Conversion Bioimaging, and Photodynamic Therapy,
ACS APPLIED MATERIALS & INTERFACES, 8, 3107, (2016)

First author: Yang, YF, Diels-Alder Reactivities of Benzene, Pyridine, and Di-, Tri-, and Tetrazines: The Roles of Geometrical Distortions and Orbital Interactions,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 1660, (2016)

First author: Schober, C, Critical analysis of fragment-orbital DFT schemes for the calculation of electronic coupling values,
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First author: Jin, JY, The [B-3(NN)(3)](+) and [B-3(CO)(3)](+) Complexes Featuring the Smallest -Aromatic Species B-3(+),
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First author: Jankowska, M, Spin-Orbit ZORA and Four-Component Dirac-Coulomb Estimation of Relativistic Corrections to Isotropic Nuclear Shieldings and Chemical Shifts of Noble Gas Dimers,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 395, (2016)

First author: Day, PN, Linear and Nonlinear Optical Response in Silver Nanoclusters: Insight from a Computational Investigation,
JOURNAL OF PHYSICAL CHEMISTRY A, 120, 507, (2016)

First author: Niu, XH, Anomalous Size Dependence of Optical Properties in Black Phosphorus Quantum Dots,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 370, (2016)

First author: Kunkel, DA, 2D Cocrystallization from H-Bonded Organic Ferroelectrics,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 435, (2016)

First author: Wang, YL, Relativistic Effects Break Periodicity in Group 6 Diatomic Molecules,
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First author: Su, J, Probing the Electronic Structure and Chemical Bonding of Mono-Uranium Oxides with Different Oxidation States: UOx- and UOx (x=3-5),
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First author: Jacobsen, H, Coordination chemistry of oxygen difluoride – an ETS-NOCV analysis,
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First author: Jin, JY, Infrared Photodisssociation Spectroscopy of Boron Carbonyl Cation Cornplexes,
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First author: Groh, MF, Controlled Synthesis of Pnicogen-Chalcogen Polycations in Ionic Liquids,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 29, 880, (2016)

First author: Thornley, WA, Photolysis of Isoelectronic Ruthenium Nitrosyl and Diazonium Complexes in Frozen PVC Matrices: Retention of Dinitrogen on Ruthenium Following Photochemical Phenyl Radical Loss,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 29, 464, (2016)

First author: Wilson, AV, A Matrix Isolation and Computational Study of Molecular Palladium Fluorides: Does PdF6 Exist?,
INORGANIC CHEMISTRY, 55, 1108, (2016)

First author: Zlatar, M, Origin of the Zero-Field Splitting in Mononuclear Octahedral Mn-IV Complexes: A Combined Experimental and Theoretical Investigation,
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First author: Makarewicz, E, How many electrons form chemical bonds in the NgBeS (Ng = Ar, Kr, Xe) molecules? Topological study using the electron localisation function (ELF) and electron localisability indicator (ELI-D),
STRUCTURAL CHEMISTRY, 27, 57, (2016)

First author: Terrett, R, Effect of concomitant oxidation and deprotonation of hydrated Mn centres in rationalising the FTIR difference silence of D1-Asp170 in Photosystem II,
JOURNAL OF INORGANIC BIOCHEMISTRY, 155, 101, (2016)

First author: Coppens, P, Can we deconvolute electron density changes from the dominant influence of the atomic rearrangement on molecular excitation in time-resolved diffraction studies?,
PHYSICA SCRIPTA, 91, 101, (2016)

First author: Morgenstern, A, Bond dissociation energies from the topology of the charge density using gradient bundle analysis,
PHYSICA SCRIPTA, 91, 101, (2016)

First author: Pandey, KK, The nature of M-B and B-N bonding in iminoboryl complexes of rhodium and iridium cis,mer-[(L)(3)(Br)(2)M(B NSiMe3)] (L = PMe3, CO): Dispersion corrected DFT study,
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First author: Yue, NLS, Dimerization of an organoplatinum complex triggered by oxidative addition: A model for dynamic ring-opening polymerization,
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First author: Moura, RT, On the calculation and interpretation of covalency in the intensity parameters of 4f-4f transitions in Eu3+ complexes based on the chemical bond overlap polarizability,
JOURNAL OF LUMINESCENCE, 170, 420, (2016)

First author: Shyichuk, A, Energy transfer upconversion dynamics in YVO4:Yb3+,Er3+,
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First author: Ferreira, LO, Degradation of organic compounds in a fenton system based on chitosan/Fe-0/Fe2O3 composites: a theoretical and experimental study,
JOURNAL OF THE IRANIAN CHEMICAL SOCIETY, 13, 377, (2016)

First author: Chatterjee, S, How similar is the electronic structures of beta-lactam and alanine?,
RADIATION PHYSICS AND CHEMISTRY, 119, 1, (2016)

First author: Ray, A, A Comparison of Four Different Conformations Adopted by Human Telomeric G-Quadruplex Using Computer Simulations,
BIOPOLYMERS, 105, 83, (2016)

First author: Keypour, H, Synthesis and characterization of new Mn(II) and Cd(II) Schiff base complexes containing homopiperazine moiety: Spectral, X-ray crystal structural and theoretical studies,
INORGANICA CHIMICA ACTA, 440, 139, (2016)

First author: Cazaux, S, The sequence to hydrogenate coronene cations: A journey guided by magic numbers,
SCIENTIFIC REPORTS, 6, 139, (2016)

First author: Armakovic, S, Influence of sumanene modifications with boron and nitrogen atoms to its hydrogen adsorption properties,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 2859, (2016)

First author: Dumas, T, The nature of chemical bonding in actinide and lanthanide ferrocyanides determined by X-ray absorption spectroscopy and density functional theory,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 2887, (2016)

First author: Johnson, PS, Multitechnique Approach for Determining Energy Levels and Exciton Binding Energies of Molecules for Organic Electronics,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 1366, (2016)

First author: Martinez, JP, (4+2) and (2+2) Cycloadditions of Benzyne to C-60 and Zig-Zag Single-Walled Carbon Nanotubes: The Effect of the Curvature,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 1716, (2016)

First author: Smiles, DE, Use of Se-77 and Te-125 NMR Spectroscopy to Probe Covalency of the Actinide-Chalcogen Bonding in [Th(E-n){N(SiMe3)(2)}(3)](-) (E = Se, Te; n=1, 2) and Their Oxo-Uranium(VI) Congeners,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 814, (2016)

First author: Zhang, QN, Carbon Dioxide Activation by Scandium Atoms and Scandium Monoxide Molecules: Formation and Spectroscopic Characterization of ScCO3 and OCScCO3 in Solid Neon,
JOURNAL OF PHYSICAL CHEMISTRY A, 120, 425, (2016)

First author: Molina, B, Thiolated Au-18 cluster: preferred Ag sites for doping, structures, and optical and chiroptical properties,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 1397, (2016)

First author: Lage-Estebanez, I, Self-interaction error in DFT-based modelling of ionic liquids,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 2175, (2016)

First author: Koshevoy, EI, Electron Paramagnetic Resonance Study of the Interaction of Surface Titanium Species with AIR(3) Cocatalyst in Supported Ziegler-Natta Catalysts with a Low Titanium Content,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 1121, (2016)

First author: Sadhu, B, Efficient Separation of Europium Over Americium Using Cucurbit-[5]-uril Supramolecule: A Relativistic DFT Based Investigation,
INORGANIC CHEMISTRY, 55, 598, (2016)

First author: Rodriguez, JI, A QTAIM topological analysis of the P3HT-PCBM dimer,
CHEMICAL PHYSICS LETTERS, 644, 157, (2016)

First author: Pandey, KK, Theoretical insights into the nature of bonding in group 13-group 15 compounds [RE=E ‘ R] (E = B-Tl; E ‘ = N-Bi; R = Me, Ph, Ar): Bonding energy analysis,
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First author: Mulder, JR, Substituent Effects on the Optical Properties of Naphthalenediimides: A Frontier Orbital Analysis Across the Periodic Table,
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First author: de Almeida, KJ, Methane C-H bond activation by niobium oxides: Theoretical analyses of the bonding and reactivity properties of Nbo(m)(n+) (m=1, 2; n=0, 1, 2),
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First author: Zanuy, D, Fmoc-RGDS based fibrils: atomistic details of their hierarchical assembly,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 1265, (2016)

First author: van der Lit, J, Modeling the Self-Assembly of Organic Molecules in 2D Molecular Layers with Different Structures,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 318, (2016)

First author: Alkan, F, Effect of Co-Ordination Chemistry and Oxidation State on the Pb-207 Magnetic-Shielding Tensor: A DFT/ZORA Investigation,
JOURNAL OF PHYSICAL CHEMISTRY A, 120, 161, (2016)

First author: Nicu, VP, Interplay of Exciton Coupling and Large-Amplitude Motions in the Vibrational Circular Dichroism Spectrum of Dehydroquinidine,
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First author: Eriksson, SK, Geometrical and energetical structural changes in organic dyes for dye-sensitized solar cells probed using photoelectron spectroscopy and DFT,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 252, (2016)

First author: Mudedla, SK, Interaction of nucleobases with silicon doped and defective silicon doped graphene and optical properties,
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First author: Vargas-Caamal, A, How strong are the metallocene-metallocene interactions? Cases of ferrocene, ruthenocene, and osmocene,
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First author: de Oteyza, DG, Decacyclene Trianhydride at Functional Interfaces: An Ideal Electron Acceptor Material for Organic Electronics,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 7, 90, (2016)

First author: Anand, M, Hydrogen Bond-Aromaticity Cooperativity in Self-Assembling 4-Pyridone Chains,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 59, (2016)

First author: Petraglia, R, Beyond Static Structures: Putting Forth REMD as a Tool to Solve Problems in Computational Organic Chemistry,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 83, (2016)

First author: Luo, YF, Exploring the Photodeactivation Pathways of Pt[ONCN] Complexes: A Theoretical Perspective,
CHEMPHYSCHEM, 17, 69, (2016)

First author: DiLabio, GA, NONCOVALENT INTERACTIONS IN DENSITY FUNCTIONAL THEORY,
REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 29, 29, 1, (2016)

First author: Gostynski, R, Electronic Influence of Different beta-Diketonato Ligands on the Electrochemical Behaviour of Tris(beta-Diketonato)M(III) Complexes, M = Cr, Mn and Fe,
JOURNAL OF NANO RESEARCH, 44, 252, (2016)

First author: Izakmehri, Z, Organic pollutant adsorption on pristine, defected and al-doped carbon nanotube: a dispersion corrected DFT study,
BULGARIAN CHEMICAL COMMUNICATIONS, 48, 119, (2016)

First author: Lara-Astiaso, M, Decoherence, control and attosecond probing of XUV-induced charge migration in biomolecules. A theoretical outlook,
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First author: Chen, LX, Imaging ultrafast excited state pathways in transition metal complexes by X-ray transient absorption and scattering using X-ray free electron laser source,
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First author: Gaggioli, CA, Dioxygen insertion into the gold(I)-hydride bond: spin orbit coupling effects in the spotlight for oxidative addition,
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First author: Zabardasti, A, A new approach on diminutive effects for non-covalent interactions: fused bicyclic hydrogen-bonded complexes of hypohalous acids with fluoromethanol,
MOLECULAR PHYSICS, 114, 3341, (2016)

First author: Gowda, V, DFT calculations in the assignment of solid-state NMR and crystal structure elucidation of a lanthanum(III) complex with dithiocarbamate and phenanthroline,
DALTON TRANSACTIONS, 45, 19473, (2016)

First author: Kelly, CHW, Choosing the right precursor for thermal decomposition solution-phase synthesis of iron nanoparticles: tunable dissociation energies of ferrocene derivatives,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 32448, (2016)

First author: Niu, XH, Revealing the underlying absorption and emission mechanism of nitrogen doped graphene quantum dots,
NANOSCALE, 8, 19376, (2016)

First author: Valdez, CE, Predictive methods for computational metalloenzyme redesign – a test case with carboxypeptidase A,
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First author: Cheng, ZP, The redox mechanism of Np-VI with hydrazine: a DFT study,
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First author: Luo, YF, A cyclometalated ((CC)-C-boolean AND*) platinum(II) NHC complex decorated via different carboranes to tune the photodeactivation mechanism: a theoretical investigation,
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First author: Tang, XQ, Theoretical investigations of the small molecular acceptor materials based on oligothiophene – naphthalene diimide in organic solar cells,
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First author: Wang, X, DFT/TD-DFT study on the spectroscopic properties of zinc(II), nickel(II), and palladium(II) metal complexes with a thiourea derivative,
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First author: Elder, PJW, Te-125 NMR provides evidence of autoassociation of organo-ditellurides in solution,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 30740, (2016)

First author: Safin, DA, An intermolecular pyrene excimer in the pyrene-labeled N-thiophosphorylated thiourea and its nickel(II) complex,
INORGANIC CHEMISTRY FRONTIERS, 3, 1419, (2016)

First author: Zheng, XJ, Relativistic DFT and experimental studies of mono- and bis-actinyl complexes of an expanded Schiff-base polypyrrole macrocycle,
DALTON TRANSACTIONS, 45, 15910, (2016)

First author: Bao, Z, Theoretical investigation of low-valent uranium and transuranium complexes of a flexible small-cavity macrocycle: structural, formation reaction and redox properties,
DALTON TRANSACTIONS, 45, 15970, (2016)

First author: Mirzaeva, IV, Theoretical study of host-guest interactions in complexes of cucurbit[7]uril with protonated amino acids,
SUPRAMOLECULAR CHEMISTRY, 28, 857, (2016)

First author: Safin, DA, Polymorphism driven optical properties of an anil dye,
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First author: Pan, S, Noble gas bound beryllium chromate and beryllium hydrogen phosphate: a comparison with noble gas bound beryllium oxide,
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First author: Gil, A, A theoretical study of methylation and CH/pi interactions in DNA intercalation: methylated 1,10-phenanthroline in adenine-thymine base pairs,
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First author: Pires, MD, Experimental and theoretical study on the reactivity of maghemite doped with Cu2+ in oxidation reactions: structural and thermodynamic properties towards a Fenton catalyst,
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First author: Weinhold, F, What is NBO analysis and how is it useful?,
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First author: Xu, YY, Theoretical study and design of cyclometalated platinum complexes bearing innovatively a highly-rigid terdentate ligand with carboranyl as a chelating unit,
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First author: Saha, R, Noble gas supported B-3(+) cluster: formation of strong covalent noble gas-boron bonds,
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First author: Wodrich, MD, Accessing and predicting the kinetic profiles of homogeneous catalysts from volcano plots,
CHEMICAL SCIENCE, 7, 5723, (2016)

First author: Li, WL, Theoretical studies on the bonding and electron structures of a [Au3Sb6](3-) complex and its oligomers,
DALTON TRANSACTIONS, 45, 11657, (2016)

First author: Nguyen, TAN, A Comparison of Donor-acceptor Interactions in Borane Complexes of Divalent Tetrylenes(II) and Divalent Tetrylones(0) using Energy Decomposition Analysis Method with Natural Orbital for Chemical Valence Theory,
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First author: Lukens, WW, The roles of 4f-and 5f-orbitals in bonding: a magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study,
DALTON TRANSACTIONS, 45, 11508, (2016)

First author: Cao, GJ, Structures and electronic properties of B2Si6-/0/+:anion photoelectron spectroscopy and theoretical calculations,
RSC ADVANCES, 6, 62165, (2016)

First author: Shi, YR, Research on charge-transport properties of TTF-TTP derivatives and organic interfaces,
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First author: Ruzie, C, Design, synthesis, chemical stability, packing, cyclic voltammetry, ionisation potential, and charge transport of [1]benzothieno[3,2-b][1]benzothiophene derivatives,
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First author: Sun, WF, Reverse saturable absorbing cationic iridium(III) complexes bearing the 2-(2-quinolinyl)quinoxaline ligand: effects of different cyclometalating ligands on linear and nonlinear absorption,
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First author: Sturzbecher-Hoehne, M, Intramolecular sensitization of americium luminescence in solution: shining light on short-lived forbidden 5f transitions,
DALTON TRANSACTIONS, 45, 9912, (2016)

First author: Ren, LB, Isomeric indacenedibenzothiophenes: synthesis, photoelectric properties and ambipolar semiconductivity,
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First author: Viveka, S, Synthesis, characterization, single crystal X-ray diffraction and DFT studies of ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate,
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First author: Rusakova, IL, Theoretical grounds of relativistic methods for calculation of spin – spin coupling constants in nuclear magnetic resonance spectra,
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First author: Wolters, LP, d(10)-ML2 Complexes: Structure, Bonding, and Catalytic Activity,
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First author: Du, JH, Tuning the electronic and photophysical properties of platinum(II) complexes through ancillary ligand modification: a theoretical study,
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First author: Wielandt, JW, Self-Assembly of Square-Planar Halide Complexes of Trimethylphosphine-Stabilized Diphenyl-Arsenium, -Stibenium, and -Bismuthenium Hexafluorophosphates,
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First author: Luo, ZX, What determines if a ligand activates or passivates a superatom cluster?,
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First author: Gregson, M, Emergence of comparable covalency in isostructural cerium(IV)- and uranium(IV)-carbon multiple bonds,
CHEMICAL SCIENCE, 7, 3286, (2016)

First author: Jacobsen, H, Theoretical Inorganic Chemistry: In Reminiscence of Tom Ziegler,
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First author: Umadevi, P, Metal-interacted histidine dimer: an ETS-NOCV and XANES study,
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First author: van Niekerk, DME, A DFT study to unravel the ligand exchange kinetics and thermodynamics of Os-VIII oxo/hydroxido/aqua complexes in aqueous matrices,
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First author: Kosnik, SC, A zwitterionic triphosphenium compound as a tunable multifunctional donor,
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First author: Lei, YY, High stability of the He atom confined in a U@C-60 fullerene,
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First author: Herman, A, Propeller-Like Chirality of Methyl-Tris (2,6-diisopropylphenoxy)Silylsulfide,
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First author: Chiweshe, TT, Synthesis and structure of dithizonato complexes of copper(II), antimony(III) and tin(IV),
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First author: Cabaleiro-Lago, EM, Comment on “Theoretical studies on a carbonaceous molecular bearing: association thermodynamics and dual-mode rolling dynamics” by H. Isobe, K. Nakamura, S. Hitosugi, S. Sato, H. Tokoyama, H. Yamakado, K. Ohno and H. Kono, Chem. Sci., 2015, 6, 2746,
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First author: Zendaoui, SM, Coordination chemistry of mixed M(benzene)(cyclopendadienyl) sandwich complexes: electronic properties and bonding analysis,
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First author: Nishiki, K, Preparation of alpha(1)- and alpha(2)-isomers of mono-Ru-substituted Dawson-type phosphotungstates with an aqua ligand and comparison of their redox potentials, catalytic activities, and thermal stabilities with Keggin-type derivatives,
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First author: Liu, L, Structure and bonding of IrB12-: converting a rigid boron B-12 platelet to a Wankel motor,
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First author: Mamada, M, Crystal structure and modeled charge carrier mobility of benzobis(thiadiazole) derivatives,
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First author: Lee, LM, Synthetic, structural, and computational investigations of N-alkyl benzo-2,1,3-selenadiazolium iodides and their supramolecular aggregates,
DALTON TRANSACTIONS, 45, 3285, (2016)

First author: Correa, S, Synthesis, Structural Characterization, and Thermal Properties of the Poly(methylmethacrylate)/delta-FeOOH Hybrid Material: An Experimental and Theoretical Study,
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First author: Rocha, MVJ, Structural Characterization, Thermal Properties, and Density Functional Theory Studies of PMMA-Maghemite Hybrid Material,
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First author: Izarova, NV, The polyoxo-22-palladate(II), [(Na2Pd22O12)-O-II((AsO4)-O-V)(15)((AsO3OH)-O-V)](25-),
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First author: Liu, R, Comparison of X-ray photoelectron spectroscopy multiplet splitting of Cr 2p peaks from chromium tris(beta-diketonates) with chemical effects,
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First author: Liu, XR, Theoretical investigations on enhancing the performance of terminally diketopyrrolopyrrole-based small-molecular donors in organic solar cell applications,
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First author: Miranda-Rojas, S, Theoretical exploration of seleno and tellurophenols as promising alternatives to sulfur ligands for anchoring to gold (111) materials,
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First author: Bistoni, G, How pi back-donation quantitatively controls the CO stretching response in classical and non-classical metal carbonyl complexes,
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First author: Dubrulle, L, A Push-Pull Pd-II Complex with a Ternary Pd-P-C+ Accepting End and a Key N-Heterocyclic Carbene-Imidazoliophosphine Ligand,
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First author: Chong, DP, Theoretical Study of Structures and Spectra of Small Anticancer Drugs: Fluorouracil, Hydroxyurea, and Tirapazamine,
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First author: Chen, X, Oxygen reduction reaction on cobalt-(n)pyrrole clusters from DFT studies,
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First author: Jorge, FE, All-electron double zeta basis sets for the lanthanides: Application in atomic and molecular property calculations,
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First author: Weglowska, D, High birefringence bistolane liquid crystals: synthesis and properties,
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First author: Durango-Garcia, CJ, Back to basics: identification of reaction intermediates in the mechanism of a classic ligand substitution reaction on Vaska’s complex,
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First author: Werle, C, New Pd(II) hemichelates devoid of incipient bridging CO center dot center dot center dot Pd interactions,
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First author: Norheim, HK, Ligand noninnocence in FeNO corroles: insights from beta-octabromocorrole complexes,
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First author: Altarawneh, M, Decomposition of ethylamine through bimolecular reactions,
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First author: Rezvani, M, Structural and electronic properties of metalloporphyrin (MP, M = Fe, Co and Zn) adsorbed on single walled BNNT and SiCNT,
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First author: Janicki, MJ, STRUCTURE AND SURFACE ENERGY OF BOTH FLUORITE HALVES AFTER CLEAVING ALONG SELECTED CRYSTALLOGRAPHIC PLANES,
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First author: Migal, YF, Impurity and alloying elements on grain surface in iron: Periodic dependence of binding energy on atomic number and influence on wear resistance,
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First author: Banerjee, S, Understanding the ring-opening, chelation and non-chelation reactionsg between nedaplatin and thiosulfate: a DFT study based on NBO, ETS-NOCVg and QTAIM,
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First author: Palacios, A, Theoretical methods for attosecond electron and nuclear dynamics:g applications to the H-2 molecule,
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First author: Sahoo, S, Conceptual Basis for Understanding C-C Bond Activation in Ethane byg Second Row Transition Metal Carbides,
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First author: Andrada, DM, Direct estimate of the internal Pi-donation to the carbene centre withing N-heterocyclic carbenes and related molecules,
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First author: Smith, CE, Length-Dependent Nanotransport and Charge Hopping Bottlenecks in Longg Thiophene-Containing pi-Conjugated Molecular Wires,
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First author: Vishnevskiy, YV, Influence of Antipodally Coupled Iodine and Carbon Atoms on the Cageg Structure of 9,12-I-2-closo-1,2-C2B10H10: An Electron Diffraction andg Computational Study,
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First author: Alain, AE, B-11 Solid-State NMR Interaction Tensors of Linear Two-Coordinate Boron:g The Dimesitylborinium Cation,
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First author: Binding, SC, Synthesis, Structure, and Bonding for Bis(permethylpentalene)diiron,
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First author: Caramori, GF, Ruthenium nitrosyl complexes containing pyridine-functionalized carbenesg – A theoretical insight,
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First author: Casella, G, Four-Component Relativistic DFT Calculations of C-13 Chemical Shifts ofg Halogenated Natural Substances,
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First author: Liu, RY, Tris(beta-diketonato)chromium(III) complexes: Effect of theg beta-diketonate ligand on the redox properties,
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First author: Faucher, A, Solid-State Sr-87 NMR Spectroscopy at Natural Abundance and Highg Magnetic Field Strength,
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 11847, (2015)

First author: Lai, CT, Light-Driven Ca2+ Ion Pump: How Does It Work?,
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First author: Knoppe, S, Nonlinear Optical Properties of Thiolate-Protected Gold Clusters: Ag Theoretical Survey of the First Hyperpolarizabilities,
JOURNAL OF PHYSICAL CHEMISTRY C, 119, 27676, (2015)

First author: Zhang, WW, ReaxFF Reactive Molecular Dynamics Simulation of Functionalizedg Poly(phenylene oxide) Anion Exchange Membrane,
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First author: Pinter, B, Cyclo-P-3 Complexes of Vanadium: Redox Properties and Origin of the P-31g NMR Chemical Shift,
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First author: Thornley, WA, Intramolecular C-H Activation and Metallacycle Aromaticity in theg Photochemistry of [FeFe]-Hydrogenase Model Compounds in Low-Temperatureg Frozen Matrices,
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First author: Li, WL, Periodicity, Electronic Structures, and Bonding of Gold Tetrahalidesg [AuX4](-) (X = F, CI, Br, I, At, Uus),
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First author: Thomassen, IK, Octaiodoporphyrin,
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First author: Erbay, TG, How substitution tunes the electronic and transport properties ofg oligothiophenes, oligoselenophenes and oligotellurophenes,
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First author: Nizovtsev, AS, Li4E8 (E = P, As, Sb, Bi) Clusters: The Quest for Realgar-Type [E-8](4-)g Zintl Anions,
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First author: Wadepohl, H, Structures and bonding of homoleptic bis(2,3-dihydro-1,3-diborole)g complexes of nickel and platinum,
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First author: Pandey, KK, Structure and bonding analysis of germanones [(Eind)(2)Ge=O], [((Tbt))g (Tip)Ge=O] and [R2Ge=O] (R = Me, Ph): Significance of the dispersiong interactions,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1073, 20, (2015)

First author: Bleda, EA, Studies on spin state preferences in Fe(II) complexes,
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First author: Donald, KJ, Structure, bonding, relativistic effects, and dispersion in the group 12g dihalide (MX2)(3) clusters, with lessons from the extended solids,
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First author: Baiardi, A, Vibrationally resolved NEXAFS at C and N K-edges of pyridine,g 2-fluoropyridine and 2,6-difluoropyridine: A combined experimental andg theoretical assessment,
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First author: Pandey, KK, Theoretical insights into M-SO bonds in transition metal-sulfur monoxide,
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First author: Hewage, JW, Metal-Metal Bonding in Trinuclear, Mixed-Valence [Ti3X12](4-) (X = F,g Cl, Br, I) Face-Shared Complexes,
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First author: Mei, L, Silver Ion-Mediated Heterometallic Three-Fold Interpenetrating Uranylg Organic Framework,
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First author: van Dijkman, TF, Bright Cyan Phosphorescence of a (Phosphane)copper(I) Complex of theg Trihydridopyrazolylborate Ligand H3B(3,5-Ph(2)Pz)(-),
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First author: Tyminska, N, DFT-D Investigation of Active and Dormant Methylaluminoxane (MAO)g Species Grafted onto a Magnesium Dichloride Cluster: A Model Study ofg Supported MAO,
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First author: Oliveira, AF, DFTB Parameters for the Periodic Table, Part 2: Energies and Energyg Gradients from Hydrogen to Calcium,
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First author: Goez, A, A Local Variant of the Conductor-Like Screening Model for Fragment-Basedg Electronic-Structure Methods,
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First author: Crawford, TD, Frozen-Density Embedding Potentials and Chiroptical Properties,
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First author: Cazares-Larios, UE, Computational study of the structure, bonding and reactivity of selectedg helical metallocenes,
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First author: Ahmadnezhad, M, Theoretical studies on the geometrical and electronic structures ofg supramolecule bis(2,2 ‘-bipyridine)-5-amino-1,10-phenanthrolineg ruthenium(II)/functionalized SWCNT dyads,
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JOURNAL OF PHYSICAL CHEMISTRY C, 119, 24238, (2015)

First author: Mahmoodinia, M, Chemical Bonding and Electronic Properties of the Co Adatom and Dimerg Interacting with Polyaromatic Hydrocarbons,
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First author: Luy, JN, Rhodium(I) and Iridium(I) Complexes of the Conformationally Rigidg IBioxMe(4) Ligand: Computational and Experimental Studies of Unusuallyg Tilted NHC Coordination Geometries,
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First author: Yoneya, M, Origin of the High Carrier Mobilities of Nonperipheral Octahexylg Substituted Phthalocyanine,
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First author: Tang, QQ, Sc2O@C-2v(5)-C-80: Dimetallic Oxide Cluster Inside a C-80 Fullerene Cage,
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First author: Leblanc, C, Vanadium haloperoxidases: From the discovery 30 years ago to X-rayg crystallographic and V K-edge absorption spectroscopic studies,
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First author: Bae, GT, Time-Dependent Density Functional Theory Studies of Optical Propertiesg of Au Nanoparticles: Octahedra, Truncated Octahedra, and Icosahedra,
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First author: Liu, L, A Fluorescent 1,5-Naphthalenedisulfonate Anion-Linked Cucurbit[6]urilg Framework,
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First author: Wolters, LP, Selective C-H and C-C Bond Activation: Electronic Regimes as a Tool forg Designing d(10) MLn Catalysts,
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First author: Wolters, LP, Role of Steric Attraction and Bite-Angle Flexibility in Metal-Mediatedg C-H Bond Activation,
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First author: Saiad, A, Electronic structure and bonding analysis of transition metal sandwichg and half-sandwich complexes of the triphenylene ligand,
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First author: Chai, S, Impact of the halogenated substituent on electronic and charge transportg properties of organic semiconductors: A theoretical study,
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First author: Muck, FM, Stable Four-Coordinate Guanidinatosilicon(IV) Complexes with SiN(3)Elg Skeletons (El=S, Se, Te) and Si=El Double Bonds,
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First author: Donoli, A, Charge Transfer Properties of Benzo[b]thiophene Ferrocenyl Complexes,
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First author: Ceron, MR, Bis-1,3-dipolar Cycloadditions on Endohedral Fullerenes M3N@I-h-C-80 (Mg = Sc, Lu): Remarkable Endohedral-Cluster Regiochemical Control,
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First author: Loginov, DA, Cationic iridacarboranes [3-(arene)-3,1,2-IrC2B9H11](+) andg [3-(MeCN)(3)-3,1,2-IrC2B9H11](+): Synthesis, reactivity, and bonding.g Catalysis of oxidative coupling of benzoic acid with alkynes,
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First author: Thenraj, M, Contrasting Electronic Requirements for C-H Binding and C-H Activationg in d(6) Half-Sandwich Complexes of Rhenium and Tungsten,
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First author: Lee, C, Water Splitting Processes on Mn4O4 and CaMn3O4 Model Cubane Systems,
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First author: Holzmann, N, Bonding situation in silicon complexes [(L)(2)(Si-2)] and [(L)(2)(Si)]g with NHC and cAAC ligands,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 792, 139, (2015)

First author: Jin, X, Structure and bonding in a bimetallic endohedral cage, [Co-2@Ge-16](z-),
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First author: Goncalves, IS, Comparing spectroscopic and electrochemical properties of complexes ofg type Cp’M(eta(3)-C3H5)(CO)(2) (Cp’ = Cp, Ind, Flu): A complementaryg experimental and DFT study,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 792, 154, (2015)

First author: Cardoso, BD, Preference for sulfoxide S- or O-bonding to 3d transition metals – DFTg insights,
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First author: Bharathi, K, Structural, electronic and magnetic properties of some early vs lateg transition dimetallaborane clusters – A theoretical investigation,
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First author: Shi, YR, A theoretical study about three organic semiconductor based ong oligothiophenes,
JOURNAL OF ATOMIC AND MOLECULAR SCIENCES, 6, 179, (2015)

First author: Francisco, H, Dissociation of N2O promoted by Rh-6 clusters. A ZORA/DFT/PBE study,
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 406, 238, (2015)

First author: Zhang, SF, Rational design of bio-inspired high-performance ambipolar organicg semiconductor materials based on indigo and its derivatives,
ORGANIC ELECTRONICS, 24, 12, (2015)

First author: Mehmood, U, Hybrid TiO2-multiwall carbon nanotube (MWCNTs) photoanodes for efficientg dye sensitized solar cells (DSSCs),
SOLAR ENERGY MATERIALS AND SOLAR CELLS, 140, 174, (2015)

First author: Fernando, A, Ligand Exchange Mechanism on Thiolate Monolayer Protected Au-25(SR)(18)g Nanoclusters,
JOURNAL OF PHYSICAL CHEMISTRY C, 119, 20179, (2015)

First author: Smalley, AP, Mechanistic Insights into the Palladium-Catalyzed Aziridination ofg Aliphatic Amines by C-H Activation,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137, 10632, (2015)

First author: Zhao, LL, Reaction Mechanism of the Symmetry-Forbidden [2+2] Addition of Ethyleneg and Acetylene to Amido-Substituted Digermynes and Distannynesg Ph2N-EE-NPh2, (E=Ge, Sn): A Theoretical Study,
CHEMISTRY-A EUROPEAN JOURNAL, 21, 12405, (2015)

First author: Luo, YF, Exploration of phosphorescent platinum(II) complexes functionalized byg distinct main-group units to search for highly efficient blue emittersg applied in organic light-emitting diodes: A theoretical study,
INORGANICA CHIMICA ACTA, 435, 109, (2015)

First author: Abreu, MB, Making sense of the conflicting magic numbers in WSin clusters,
JOURNAL OF CHEMICAL PHYSICS, 143, 109, (2015)

First author: Nguyen, TT, Evaluation of Mo-95 Nuclear Shielding and Chemical Shift of [Mo6X14](2-)g Clusters in the Liquid Phase,
INORGANIC CHEMISTRY, 54, 7673, (2015)

First author: Rohrmuller, M, The Cu2O2 torture track for a real-life system: [Cu-2(btmgp)(2)O-2](2+)g oxo and peroxo species in density functional calculations(dagger),
JOURNAL OF COMPUTATIONAL CHEMISTRY, 36, 1672, (2015)

First author: Landman, M, E versus Z isomers of Fischer aminocarbene complexg [Mo(CO)(4)(PPh3){C(NHCy)(2-furyl)}]: N-H center dot center dot centerg dot O versus C-H center dot center dot center dot O intramolecularg hydrogen bonds,
JOURNAL OF MOLECULAR STRUCTURE, 1094, 36, (2015)

First author: Stojanovic, M, The effect of steric repulsion on the torsional potential of n-butane: ag theoretical study,
TETRAHEDRON, 71, 5119, (2015)

First author: Plessow, PN, Selective Carbon-Carbon Bond Activation of Oxirane by a Bisphosphineg Pt(0) Complex-A Theoretical Study,
ORGANOMETALLICS, 34, 3764, (2015)

First author: Oeschger, RJ, Gas-Phase Investigations on the Transmetalation Step in Sonogashirag Reactions,
ORGANOMETALLICS, 34, 3888, (2015)

First author: Ponzi, A, Photoionization of endohedral atoms: Molecular and interchannel-couplingg effects,
PHYSICAL REVIEW A, 92, 3888, (2015)

First author: Mehmood, U, Co-sensitization of TiO2-MWCNTs hybrid anode for efficientg dye-sensitized solar cells,
ELECTROCHIMICA ACTA, 173, 607, (2015)

First author: Nowak, P, Determination of acid dissociation constants of warfarin andg hydroxywarfarins by capillary electrophoresis,
JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS, 112, 89, (2015)

First author: Breton, GW, \ Substituted 2-(Dimethylamino)biphenyl-2 ‘-carboxaldehydes asg Substrates for Studying n ->pi* Interactions and as a Promisingg Framework for Tracing the Burgi-Dunitz Trajectory,
JOURNAL OF ORGANIC CHEMISTRY, 80, 7375, (2015)

First author: Fihey, A, Toward an Enhancement of the Photoactivity of Multiphotochromic Dimersg Using Plasmon Resonance: A Theoretical Study,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 6, 3067, (2015)

First author: Jiang, N, Theoretical Studies on Hexanuclear Oxometalates [M6L19](q-) (M = Cr, Mo,g W, Sg, Nd, U). Electronic Structures, Oxidation States, Aromaticity, andg Stability,
INORGANIC CHEMISTRY, 54, 7171, (2015)

First author: Du, WGH, Broken Symmetry DFT Calculations/Analysis for Oxidized and Reducedg Dinuclear Center in Cytochrome c Oxidase: Relating Structures,g Protonation States, Energies, and Mossbauer Properties in ba(3) Thermusg thermophilus,
INORGANIC CHEMISTRY, 54, 7272, (2015)

First author: Alegret, N, Different Factors Govern Chlorination and Encapsulation in Fullerenes:g The Case of C-66,
INORGANIC CHEMISTRY, 54, 7562, (2015)

First author: Brovarets, OO, The significant role of the intermolecular CHMIDLINE HORIZONTALg ELLIPSISO/N hydrogen bonds in governing the biologically important pairsg of the DNA and RNA modified bases: a comprehensive theoreticalg investigation,
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 33, 1624, (2015)

First author: Radunsky, C, Dioxygen Activation by an in situ Reduced Cu-II Hydrazone Complex,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 33, 4006, (2015)

First author: Conradie, J, Mechanisms of Oxygen Atom Transfer between Main-Group Elements,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 33, 4138, (2015)

First author: Christe, KO, Are DTTO and iso-DTTO Worthwhile Targets for Synthesis?,
PROPELLANTS EXPLOSIVES PYROTECHNICS, 40, 463, (2015)

First author: Chiriki, S, Structural evolution of nucleobase clusters using force field models andg density functional theory,
CHEMICAL PHYSICS LETTERS, 634, 166, (2015)

First author: Stevenson, JM, Solvation of nitrogen compounds in Titan’s seas, precipitates, andg atmosphere,
ICARUS, 256, 1, (2015)

First author: Stasyuk, OA, Theoretical study of electron-attracting ability of the nitro group:g classical and reverse substituent effects,
STRUCTURAL CHEMISTRY, 26, 905, (2015)

First author: Baranac-Stojanovic, M, Theoretical analysis of the rotational barrier in ethane: cause andg consequences,
STRUCTURAL CHEMISTRY, 26, 989, (2015)

First author: Chen, L, Strong Core@Shell Dependence in Surface-Enhanced Raman Scattering ofg Pyridine on Stable 13-Atom Silver-Caged Bimetallic Clusters,
JOURNAL OF PHYSICAL CHEMISTRY C, 119, 17429, (2015)

First author: Frisenda, R, Single-Molecule Break Junctions Based on a Perylene-Diimideg Cyano-Functionalized (PDI8-CN2) Derivative,
NANOSCALE RESEARCH LETTERS, 10, 17429, (2015)

First author: Yang, T, Sc2O@T-d(19151)-C-76: Hindered Cluster Motion inside a Tetrahedralg Carbon Cage Probed by Crystallographic and Computational Studies,
CHEMISTRY-A EUROPEAN JOURNAL, 21, 11110, (2015)

First author: Dresselhaus, T, Part and whole in wavefunction/DFT embedding,
THEORETICAL CHEMISTRY ACCOUNTS, 134, 11110, (2015)

First author: Lu, JS, Solid-State O-17 NMR of Oxygen-Nitrogen Singly Bonded Compounds:g Hydroxylammonium Chloride and Sodium Trioxodinitrate (Angeli’s Salt),
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 8133, (2015)

First author: Karimova, NV, Time-Dependent Density Functional Theory Investigation of the Electronicg Structure and Chiroptical Properties of Curved and Helical Silverg Nanowires,
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 8163, (2015)

First author: Wachtler, E, Metallophilic Contacts in 2-C6F4PPh2 Bridged Heterobinuclear Complexes:g A Crystallographic and Computational Study,
INORGANIC CHEMISTRY, 54, 6947, (2015)

First author: Park, YC, On the relation between adiabatic time dependent density functionalg theory (TDDFT) and the Delta SCF-DFT method. Introducing a numericallyg stable Delta SCF-DFT scheme for local functionals based on constrictedg variational DFT,
MOLECULAR PHYSICS, 113, 1636, (2015)

First author: Cimpoesu, F, On exchange coupling and bonding in the Gd-2@C-80 and Gd-2@C79Ng endohedral dimetallo-fullerenes,
MOLECULAR PHYSICS, 113, 1712, (2015)

First author: Frisenda, R, Electrical properties and mechanical stability of anchoring groups forg single-molecule electronics,
BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 6, 1558, (2015)

First author: Ding, WJ, Performance of Twelve Density Functional Theory Methods in theg Characterization of Three Trivalent Uranium Complexes,
ACTA PHYSICO-CHIMICA SINICA, 31, 1283, (2015)

First author: Zhao, YX, Understanding the Effect of Monomeric Iridium(III/IV) Aquo Complexes ong the Photoelectrochemistry of IrOx center dot nH(2)O-Catalyzedg Water-Splitting Systems,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137, 8749, (2015)

First author: Rampino, S, Gold-superheavy-element interaction in diatomics and cluster adducts: Ag combined four-component Dirac-Kohn-Sham/charge-displacement study,
JOURNAL OF CHEMICAL PHYSICS, 143, 8749, (2015)

First author: van Weerdenburg, BJA, Computational (DFT) and Experimental (EXAFS) Study of the Interaction ofg [Ir(IMes)(H)(2)(L)(3)] with Substrates and Co-substrates Relevant forg SABRE in Dilute Systems,
CHEMISTRY-A EUROPEAN JOURNAL, 21, 10482, (2015)

First author: Faucher, A, Spin-Spin Coupling between Quadrupolar Nuclei in Solids: B-11-As-75 Sping Pairs in Lewis Acid-Base Adducts,
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 6949, (2015)

First author: Blachly, PG, Broken-Symmetry DFT Computations for the Reaction Pathway of IspH, ang Iron-Sulfur Enzyme in Pathogenic Bacteria,
INORGANIC CHEMISTRY, 54, 6439, (2015)

First author: Matsumoto, A, Tetrabenzoperipentacene: Stable Five-Electron Donating Ability and ag Discrete Triple-Layered -Graphite Form in the Solid State,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 54, 8175, (2015)

First author: Rogachev, AY, Molecular CsF5 and CsF2+,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 54, 8275, (2015)

First author: Wang, B, Correlation between electron delocalization and structural planarizationg in small water rings,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 115, 817, (2015)

First author: Yildirim, MH, Synthesis, structural and computational characterization ofg 2-amino-3,5-diiodobenzoic acid and 2-amino-3,5-dibromobenzoic acid,
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 146, 50, (2015)

First author: Nasiri, R, The effects of internal molecular dynamics on theg evaporation/condensation of n-dodecane,
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First author: Alvarado-Soto, L, A Theoretical Study of the Binding of [Re6Se8(OH)(2)(H2O)(4)] Rheniumg Clusters to DNA Purine Base Guanine,
MATERIALS, 8, 3938, (2015)

First author: Dicks, JP, Synthesis, Structure and Redox Properties of Asymmetricg (Cyclopentadienyl)(ene-1,2-dithiolate)cobalt(III) Complexes Containingg Phenyl, Pyridyl and Pyrazinyl Units,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 8, 3550, (2015)

First author: Chulhai, DV, Frozen Density Embedding with External Orthogonality in De localizedg Covalent Systems,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 3080, (2015)

First author: Hu, JZ, Investigation of the Structure and Active Sites of TiO2 Nanorodg Supported VOx Catalysts by High-Field and Fast-Spinning V-51 MAS NMR,
ACS CATALYSIS, 5, 3945, (2015)

First author: Ciborska, A, The Syntheses and Crystal Structures of the First Disiloxane-1,3-dithiolg and Its Cadmium Complex,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 5, 3059, (2015)

First author: Wolters, LP, The activation strain model and molecular orbital theory,
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 5, 324, (2015)

First author: Powell, BJ, Theories of phosphorescence in organo-transition metal complexes – Fromg relativistic effects to simple models and design principles for organicg light-emitting diodes,
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First author: Mehmood, U, Theoretical study of benzene/thiophene based photosensitizers for dyeg sensitized solar cells (DSSCs),
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First author: Feldmann, KO, [P3Se4](+): A Binary Phosphorus-Selenium Cation,
CHEMISTRY-A EUROPEAN JOURNAL, 21, 9697, (2015)

First author: Saha, R, Comparative Study on the Noble-Gas Binding Ability of BeX Clusters (X =g SO4, CO3, O),
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 6746, (2015)

First author: Jakobsen, HJ, High-Field O-17 MAS NMR Reveals (1)J(O-17-I-127) with its Sign and theg NMR Crystallography of the Scheelite Structures for NaIO4 and KIO4,
JOURNAL OF PHYSICAL CHEMISTRY C, 119, 14434, (2015)

First author: D’Elia, V, Cooperative Effect of Monopodal Silica-Supported Niobium Complex Pairsg Enhancing Catalytic Cyclic Carbonate Production,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137, 7728, (2015)

First author: Kilina, S, Light-Driven and Phonon-Assisted Dynamics in Organic and Semiconductorg Nanostructures,
CHEMICAL REVIEWS, 115, 5929, (2015)

First author: Werle, C, Stabilization of an Electron-Unsaturated Pd(I)-Pd(I) Unit by Doubleg Hemichelation,
ORGANOMETALLICS, 34, 3055, (2015)

First author: Bazzi, S, Designing a New Class of Bases for Nucleic Acid Quadruplexes andg Quadruplex-Active Ligands,
CHEMISTRY-A EUROPEAN JOURNAL, 21, 9414, (2015)

First author: Artiukhin, DG, Excitation energies from frozen-density embedding with accurateg embedding potentials,
JOURNAL OF CHEMICAL PHYSICS, 142, 9414, (2015)

First author: Alvarez, JR, DNA/RNA transverse current sequencing: intrinsic structural noise fromg neighboring bases,
FRONTIERS IN GENETICS, 6, 9414, (2015)

First author: Noguchi, Y, Pressure Modulation of Backbone Conformation and Intermolecular Distanceg of Conjugated Polymers Toward Understanding the Dynamism ofg pi-Figuration of their Conjugated System,
JOURNAL OF PHYSICAL CHEMISTRY B, 119, 7219, (2015)

First author: Ramos, P, Performance of Frozen Density Embedding for Modeling Hole Transferg Reactions,
JOURNAL OF PHYSICAL CHEMISTRY B, 119, 7541, (2015)

First author: Koldemir, U, Molecular Design for Tuning Work Functions of Transparent Conductingg Electrodes,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 6, 2269, (2015)

First author: Mastrorilli, P, Multinuclear Solid-State NMR and DFT Studies on PhosphanidoBridgedg Diplatinum Complexes,
INORGANIC CHEMISTRY, 54, 5855, (2015)

First author: Suresh, D, Luminescent Di- and Trinuclear Boron Complexes Based on Aromaticg Iminopyrrolyl Spacer Ligands: Synthesis, Characterization, andg Application in OLEDs,
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First author: Mingos, DMP, A theoretical analysis of ambivalent and ambiphilic Lewis acid/basesg with symmetry signatures,
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First author: Sundberg, J, Accessing iron amides from dimesityliron,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 786, 40, (2015)

First author: McCready, MS, The Platinum Center is a Stronger Nucleophile than the Free Nitrogeng Donors in a Dimethylplatinum Complex with a Dipyridylpyridazine Ligand,
ORGANOMETALLICS, 34, 2261, (2015)

First author: Evans, DA, Aggregation-Induced Emission of Bis(imino)acenaphthene Zinc Complexes:g Photophysical Tuning via Methylation of the Flanking Aryl Substituents,
ORGANOMETALLICS, 34, 2422, (2015)

First author: Taylor, MJ, beta-Diketiminato Organolead Complexes: Structures, Pb-207 NMR, andg Hammett Correlations,
ORGANOMETALLICS, 34, 2515, (2015)

First author: Vlahovic, F, Assessment of TD-DFT and LF-DFT for study of d – d transitions in firstg row transition metal hexaaqua complexes,
JOURNAL OF CHEMICAL PHYSICS, 142, 2515, (2015)

First author: Priyanka, B, Toward Designing Efficient Multifunctional Bipolar Molecules: DFT Studyg of Hole and Electron Mobilities of 1,3,4-Oxadiazole Derivatives,
JOURNAL OF PHYSICAL CHEMISTRY C, 119, 12251, (2015)

First author: Azpiroz, JM, First-Principles Modeling of Core/Shell Quantum Dot Sensitized Solarg Cells,
JOURNAL OF PHYSICAL CHEMISTRY C, 119, 12739, (2015)

First author: Kravtsova, AN, Atomic and electronic structure of CdS-based quantum dots,
JOURNAL OF STRUCTURAL CHEMISTRY, 56, 517, (2015)

First author: Guillaumes, L, The Role of Aromaticity, Hybridization, Electrostatics, and Covalency ing Resonance-Assisted Hydrogen Bonds of Adenine-Thymine (AT) Base Pairs andg Their Mimics,
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First author: Gavara, R, Thermodynamic Aspects of Aurophilic Hydrogelators,
INORGANIC CHEMISTRY, 54, 5195, (2015)

First author: Yao, J, Highly Valence-Diversified Binuclear Uranium Complexes of a Schiff-Baseg Polypyrrolic Macrocycle: Prediction of Unusual Structures, Electronicg Properties, and Formation Reactions,
INORGANIC CHEMISTRY, 54, 5438, (2015)

First author: Morrison, G, Flux Synthesis, Structure, Properties, and Theoretical Magnetic Study ofg Uranium(IV)-Containing A(2)USi(6)O(15) (A = K, Rb) with an Intriguingg Green-to-Purple, Crystal-to-Crystal Structural Transition in the Kg Analogue,
INORGANIC CHEMISTRY, 54, 5504, (2015)

First author: Gil, A, How the Intercalation of Phenanthroline Affects the Structure,g Energetics, and Bond Properties of DNA Base Pairs: Theoretical Studyg Applied to Adenine-hymine and Guanine-ytosine Tetramers,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 2714, (2015)

First author: Cominetti, A, Polymer solar cells based on poly(3-hexylthiophene) and fullerene:g Pyrene acceptor systems,
MATERIALS CHEMISTRY AND PHYSICS, 159, 46, (2015)

First author: Vent-Schmidt, T, Investigation of thorium hydride fluorides by matrix-isolationg spectroscopy,
JOURNAL OF FLUORINE CHEMISTRY, 174, 2, (2015)

First author: Chistyakov, VA, Physical consequences of the mitochondrial targeting of single-walledg carbon nanotubes probed computationally,
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 70, 198, (2015)

First author: Seidu, I, Applications of Time-Dependent and Time-Independent Density Functionalg Theory to Rydberg Transitions,
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 5107, (2015)

First author: Chulhai, DV, Plasmonic Circular Dichroism of 310-and alpha-Helix Using a Discreteg Interaction Model/Quantum Mechanics Method,
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 5218, (2015)

First author: Chen, X, Why Do Boron and Nitrogen Doped alpha- and gamma-Graphyne Exhibitg Different Oxygen Reduction Mechanism? A First-Principles Study,
JOURNAL OF PHYSICAL CHEMISTRY C, 119, 11493, (2015)

First author: Biasiolo, L, Diffusion NMR measurements on cationic linear gold(I) complexes,
POLYHEDRON, 92, 52, (2015)

First author: Jupp, AR, Exploiting the Bronsted Acidity of Phosphinecarboxamides for theg Synthesis of New Phosphides and Phosphines,
CHEMISTRY-A EUROPEAN JOURNAL, 21, 8015, (2015)

First author: Raupach, M, A periodic energy decomposition analysis method for the investigation ofg chemical bonding in extended systems,
JOURNAL OF CHEMICAL PHYSICS, 142, 8015, (2015)

First author: Schweicher, G, Bulky End-Capped [1]Benzothieno[3,2-b]benzothiophenes: Reachingg High-Mobility Organic Semiconductors by Fine Tuning of the Crystallineg Solid-State Order,
ADVANCED MATERIALS, 27, 3066, (2015)

First author: Steenbock, T, Photoswitching Behavior of a Cyclohexene-Bridged versus ag Cyclopentene-Bridged Dithienylethene System,
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First author: Cheng, Y, First-principle study of the structural, electronic and opticalg properties of defected amorphous silica,
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First author: Nasser, N, Quadruple cyclometalation of a diphosphine-dicarboxamide ligand atg platinum(II),
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 784, 88, (2015)

First author: Luo, HF, Synthesis and Characterization of Gallium-Doped CdSe Quantum Dots,
JOURNAL OF PHYSICAL CHEMISTRY C, 119, 10749, (2015)

First author: Benhamada, N, Molecular structure, bonding analysis and redox properties of transitiong metal-Hapca [bis(3-aminopyrazine-2-carboxylic acid)] complexes: Ag theoretical study,
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JOURNAL OF PHYSICAL CHEMISTRY C, 119, 9899, (2015)

First author: Fihey, A, Plasmon-Excitation Coupling for Dithienylethene/Gold Nanoparticle Hybridg Systems: A Theoretical Study,
JOURNAL OF PHYSICAL CHEMISTRY C, 119, 9995, (2015)

First author: Pastore, M, First-Principles Modeling of a Dye-Sensitized TiO2/IrO2 Photoanode forg Water Oxidation,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137, 5798, (2015)

First author: Dillen, J, The Topology of the Ehrenfest Force Density Revisited. A Differentg Perspective Based On Slater-Type Orbitals,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 36, 883, (2015)

First author: Kolesnikov, VI, Properties of Puma and Buksol lubricants modified by inorganic additivesg of binary polyphosphates,
JOURNAL OF FRICTION AND WEAR, 36, 205, (2015)

First author: El Osta, R, Supramolecular Frameworks Built up from Red-Phosphorescent trans-Re-6g Cluster Building Blocks: One Pot Synthesis, Crystal Structures, and DFTg Investigations,
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 641, 1156, (2015)

First author: Raju, M, Reactive Force Field Study of Li/C Systems for Electrical Energy Storage,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 2156, (2015)

First author: Groppo, E, XAS and XES Techniques Shed Light on the Dark Side of Ziegler-Nattag Catalysts: Active-Site Generation,
CHEMCATCHEM, 7, 1432, (2015)

First author: Germer, W, Phase Separated Methylated Polybenzimidazole (O-PBI) Based Aniong Exchange Membranes,
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First author: Mansouri, L, Substitution effects and electronic properties of the azo dyeg (1-phenylazo-2-naphthol) species: a TD-DFT electronic spectrag investigation,
CANADIAN JOURNAL OF CHEMISTRY, 93, 509, (2015)

First author: Mirzadeh, N, Formation of heterobinuclear Pt-Au complexes by chelate ring-opening ofg cis-[Pt(kappa(2)-C6R4PPh2)(2)] (R = H, F),
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First author: Li, P, Mechanistic aspects of the reaction of uranium atom with H2O in the gasg phase,
JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY, 304, 489, (2015)

First author: Petrie, S, Rationalising the Geometric Variation between the A and B Monomers ing the 1.9 angstrom Crystal Structure of Photosystem II,
CHEMISTRY-A EUROPEAN JOURNAL, 21, 6780, (2015)

First author: Yao, SA, Electronic Structure of Ni2E2 Complexes (E = S, Se, Te) and a Globalg Analysis of M2E2 Compounds: A Case for Quantized E-2(n-) Oxidationg Levels with n=2, 3, or 4,
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First author: Zheng, T, Probing the Influence of Phosphonate Bonding Modes to Uranium(VI) ong Structural Topology and Stability: A Complementary Experimental andg Computational Investigation,
INORGANIC CHEMISTRY, 54, 3864, (2015)

First author: Hu, HX, A series of novel sandwich complexes: MQ(eta(4)-E-4)(2) (M = Be or Mg; Qg = C or Si; E = P, As, Sb or Bi) with donor-acceptor bonds,
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First author: Huang, JD, Electronic Structure and Microscopic Charge-Transport Properties of ag New-Type Diketopyrrolopyrrole-Based Material,
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First author: Romao, CP, Zero Thermal Expansion in ZrMgMo3O12: NMR Crystallography Revealsg Origins of Thermoelastic Properties,
CHEMISTRY OF MATERIALS, 27, 2633, (2015)

First author: Zhugralin, AR, Experimental Gas-Phase and in Silico Investigation of beta-Methylg Elimination from Cationic Palladium Alkyl Species,
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First author: Guidez, EB, Time-Dependent Density Functional Theory Study of the Luminescenceg Properties of Gold Phosphine Thiolate Complexes,
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First author: Gibson, JK, Infrared Multiphoton Dissociation Spectroscopy of a Gas-Phase Complex ofg Uranyl and 3-Oxa-Glutaramide: An Extreme Red-Shift of the [O=U=O](2+)g Asymmetric Stretch,
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 3366, (2015)

First author: Chen, MY, Structures and Energetics of (MgCO3)(n) Clusters (n <= 16),
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First author: Robinson, TP, Synthesis of Anionic Phosphorus-Containing Heterocycles byg Intramolecular Cyclizations Involving N-Functionalizedg Phosphinecarboxamides,
CHEMISTRY-A EUROPEAN JOURNAL, 21, 5727, (2015)

First author: McKemmish, LK, Efficient calculation of integrals in mixed ramp-Gaussian basis sets,
JOURNAL OF CHEMICAL PHYSICS, 142, 5727, (2015)

First author: Su, J, Photoelectron spectroscopy and theoretical studies of gaseous uraniumg hexachlorides in different oxidation states: UCl6q- (q=0-2),
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First author: Reineke, MH, Synthesis and Structural Studies of Nickel(0) Tetracarbene Complexesg with the Introduction of a New Four-Coordinate Geometric Index,g tau(delta),
INORGANIC CHEMISTRY, 54, 3211, (2015)

First author: Thornley, WA, Photochemistry of the Permanganate Ion in Low-Temperature Frozeng Matrices,
INORGANIC CHEMISTRY, 54, 3370, (2015)

First author: Zalis, S, Spin-Orbit TDDFT Electronic Structure of Diplatinum(II,II) Complexes,
INORGANIC CHEMISTRY, 54, 3491, (2015)

First author: Cao, GJ, An 18-Electron System Containing a Superheavy Element: Theoreticalg Studies of Sg@Au-12,
INORGANIC CHEMISTRY, 54, 3695, (2015)

First author: Trnka, T, Stepwise Catalytic Mechanism via Short-Lived Intermediate Inferred fromg Combined QM/MM MERP and PES Calculations on Retainingg Glycosyltransferase ppGalNAcT2,
PLOS COMPUTATIONAL BIOLOGY, 11, 3695, (2015)

First author: Vicha, J, Understanding the Electronic Factors Responsible for Ligand Spin-Orbitg NMR Shielding in Transition-Metal Complexes,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 1509, (2015)

First author: Thornley, WA, Evidence for Photochemical Linkage Isomerism of the Phenylazo Ligand ing M(CO)(2)(N2Ph)(PPh3)(2) Cations (M = Fe and Ru),
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 11, 1946, (2015)

First author: Hamieh, A, Well-Defined Surface Species [( Si-O)W(=O)Me-3) Prepared by Directg Methylation of [( Si-O-)W(=O)Cl-3), a Catalyst for Cycloalkaneg Metathesis and Transformation of Ethylene to Propylene,
ACS CATALYSIS, 5, 2164, (2015)

First author: Wang, YX, Theoretical investigation of the mechanism of ethylene polymerizationg with salicylaldiminato vanadium(III) complexes,
CHINESE JOURNAL OF CATALYSIS, 36, 657, (2015)

First author: Fagiani, MR, Opening of an icosahedral boron framework: A combined infraredg spectroscopic and computational study,
CHEMICAL PHYSICS LETTERS, 625, 48, (2015)

First author: Deng, WQ, Quantitative prediction of charge mobilities of pi-stacked systems byg first-principles simulation,
NATURE PROTOCOLS, 10, 632, (2015)

First author: Cysewski, P, Pressure-imposed changes of benzoic acid crystals,
JOURNAL OF MOLECULAR MODELING, 21, 632, (2015)

First author: Olvera-Neria, O, The N2O activation by Rh-5 clusters. A quantum chemistry study,
JOURNAL OF MOLECULAR MODELING, 21, 632, (2015)

First author: Rezabal, E, Estimating pi Binding Energy of N-Heterocyclic Carbenes: The Role ofg Polarization,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 36, 564, (2015)

First author: de Oliveira, M, Solid-state EPR strategies for the structural characterization ofg paramagnetic NO adducts of frustrated Lewis pairs (FLPs),
JOURNAL OF CHEMICAL PHYSICS, 142, 564, (2015)

First author: Skara, G, Conceptual Quantum Chemical Analysis of Bonding and Noncovalentg Interactions in the Formation of Frustrated Lewis Pairs,
CHEMISTRY-A EUROPEAN JOURNAL, 21, 5510, (2015)

First author: Chakraborty, D, In Quest of a Superhalogen Supported Covalent Bond Involving a Noble Gasg Atom,
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 3064, (2015)

First author: Borocci, S, Complexes of XeHXe+ with Simple Ligands: A Theoretical Investigation ong (XeHXe+) (L = N-2, CO, H2O, NH3),
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 2383, (2015)

First author: Makarewicz, E, Nature of the Bonding in the AuNgX (Ng = Ar, Kr, Xe; X = F, Cl, Br, I)g Molecules. Topological Study on Electron Density and the Electrong Localization Function (ELF),
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 2401, (2015)

First author: Geboes, Y, Competition of C(sp(2)) X center dot center dot center dot O Halogeng Bonding and Lone Pair center dot center dot center dot pi Interactions:g Cryospectroscopic Study of the Complexes of C2F3X (X = F, Cl, Br, and I)g and Dimethyl Ether,
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 2502, (2015)

First author: Zhang, QN, Experimental and Theoretical Studies of the Infrared Spectra and Bondingg Properties of NgBeCO(3) and a Comparison with NgBeO (Ng = He, Ne, Ar,g Kr, Xe),
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 2543, (2015)

First author: Vanko, G, Detailed Characterization of a Nanosecond-Lived Excited State: X-ray andg Theoretical Investigation of the Quintet State in Photoexcitedg [Fe(terpy)(2)](2+),
JOURNAL OF PHYSICAL CHEMISTRY C, 119, 5888, (2015)

First author: Sinha, I, A Highly Stabilizing Silver(I)-Mediated Base Pair in Parallel-Strandedg DNA,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 54, 3603, (2015)

First author: Zurek, E, Theoretical Predictions of Novel Superconducting Phases of BaGe3 Stableg at Atmospheric and High Pressures,
INORGANIC CHEMISTRY, 54, 2875, (2015)

First author: Lepetit, C, The Missing Entry in the Agostic-Anagostic Series: Rh(I)-eta(1)-Cg Interactions in P(CH)P Pincer Complexes,
INORGANIC CHEMISTRY, 54, 2960, (2015)

First author: Miller, DP, Benzene derivatives adsorbed to the Ag(111) surface: Binding sites andg electronic structure,
JOURNAL OF CHEMICAL PHYSICS, 142, 2960, (2015)

First author: Pahan, S, Density functional theoretical analysis of structure, bonding,g interaction and thermodynamic selectivity of hexavalent uranium (UO22+)g and tetravalent plutonium (Pu4+) ion complexes of tetramethylg diglycolamide (TMDGA),
THEORETICAL CHEMISTRY ACCOUNTS, 134, 2960, (2015)

First author: Perrin, ML, Single-Molecule Resonant Tunneling Diode,
JOURNAL OF PHYSICAL CHEMISTRY C, 119, 5697, (2015)

First author: Freitag, R, Electrochemical and Computational Chemistry Study ofg Mn(beta-diketonato)(3) complexes,
ELECTROCHIMICA ACTA, 158, 418, (2015)

First author: Ashley, DC, How a Redox-Innocent Metal Promotes the Formal Reductive Elimination ofg Biphenyl Using Redox-Active Ligands,
CHEMISTRY-A EUROPEAN JOURNAL, 21, 4308, (2015)

First author: Choi, S, Accuracy of Lagrange-sinc functions as a basis set for electronicg structure calculations of atoms and molecules,
JOURNAL OF CHEMICAL PHYSICS, 142, 4308, (2015)

First author: Skarmoutsos, I, Li+ Solvation in Pure, Binary, and Ternary Mixtures of Organic Carbonateg Electrolytes,
JOURNAL OF PHYSICAL CHEMISTRY C, 119, 4502, (2015)

First author: Murray, KA, Toward Functional Type III [Fe]-Hydrogenase Biomimics for H-2g Activation: Insights from Computation,
CHEMISTRY-A EUROPEAN JOURNAL, 21, 3987, (2015)

First author: Chatterjee, S, Electronic structures of hexane isomers studied using quantum mechanicsg and graph theory,
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 14, 3987, (2015)

First author: Alvarado-Soto, L, Tryptophan-[Re6Se8I6](3-) Cluster Interaction: A Computational Study,
JOURNAL OF CLUSTER SCIENCE, 26, 623, (2015)

First author: Kelterer, AM, Rational design of long-wavelength absorbing and emitting carbostyrilsg aided by time-dependent density functional calculations,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1055, 25, (2015)

First author: Bistoni, G, Charge-displacement analysis via natural orbitals for chemical valence:g Charge transfer effects in coordination chemistry,
JOURNAL OF CHEMICAL PHYSICS, 142, 25, (2015)

First author: Kaloni, TP, Structural and Electronic Properties of Pristine and Dopedg Polythiophene: Periodic versus Molecular Calculations,
JOURNAL OF PHYSICAL CHEMISTRY C, 119, 3979, (2015)

First author: Szatylowicz, H, Why 1,2-quinone derivatives are more stable than their 2,3-analogues?,
THEORETICAL CHEMISTRY ACCOUNTS, 134, 3979, (2015)

First author: Kovacs, A, Quantum Chemical Calculations and Experimental Investigations ofg Molecular Actinide Oxides,
CHEMICAL REVIEWS, 115, 1725, (2015)

First author: Gutierrez-Sevillano, JJ, COSMO-3D: Incorporating Three-Dimensional Contact Information into theg COSMO-SAC Model,
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 54, 2214, (2015)

First author: Frenking, G, No Need for a Re-examination of the Electrostatic Notation of theg Hydrogen Bonding: A Comment,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 54, 2596, (2015)

First author: Send, R, Coupled-Cluster Studies of Extensive Green Fluorescent Protein Modelsg Using the Reduced Virtual Space Approach,
JOURNAL OF PHYSICAL CHEMISTRY B, 119, 2933, (2015)

First author: Georgiou, DC, The Fate of NHC-Stabilized Dicarbon,
CHEMISTRY-A EUROPEAN JOURNAL, 21, 3377, (2015)

First author: Raimbault, N, Gauge-Invariant Calculation of Static and Dynamical Magnetic Propertiesg from the Current Density,
PHYSICAL REVIEW LETTERS, 114, 3377, (2015)

First author: Kumpulainen, T, Synthesis and Spectroscopic Characterization of 1,8-Naphthalimideg Derived “Super” Photoacids,
JOURNAL OF PHYSICAL CHEMISTRY B, 119, 2515, (2015)

First author: Zhang, X, Dynamic Jahn-Teller Effect in the Metastable High-Spin State of Solvatedg [Fe(terpy)(2)](2+),
JOURNAL OF PHYSICAL CHEMISTRY C, 119, 3312, (2015)

First author: Canton, SE, Mapping the Ultrafast Changes of Continuous Shape Measures ing Photoexcited Spin Crossover Complexes without Long-Range Order,
JOURNAL OF PHYSICAL CHEMISTRY C, 119, 3322, (2015)

First author: Dumont, E, Insights into the Structure of Intrastrand Cross-Link DNAg Lesion-Containing Oligonucleotides: G[8-5m]T and G[8-5]C from Molecularg Dynamics Simulations,
BIOCHEMISTRY, 54, 1259, (2015)

First author: Antipas, GSE, Quantum chemical calculations predict biological function: the case of Tg cell receptor interaction with a peptide/MHC class I,
FRONTIERS IN CHEMISTRY, 3, 1259, (2015)

First author: Thornley, WA, Photochemically Induced Intramolecular Six-Electron Reductiveg Elimination and Oxidative Addition of Nitric Oxide by theg Nitridoosmate(VIII) Anion,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 54, 2068, (2015)

First author: Reber, AC, Electronic structure, stability, and oxidation of boron-magnesiumg clusters and cluster solids,
JOURNAL OF CHEMICAL PHYSICS, 142, 2068, (2015)

First author: Barngrover, BM, Prediction of Nonradical Au(0)-Containing Precursors in Nanoparticleg Growth Processes,
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 889, (2015)

First author: Wu, QY, Terminal U E (E = N, P, As, Sb, and Bi) Bonds in Uranium Complexes: Ag Theoretical Perspective,
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 922, (2015)

First author: Tao, JC, Hydrogen-release mechanisms in LiNH2BH3 center dot NH3BH3: A theoreticalg study,
JOURNAL OF MOLECULAR STRUCTURE, 1081, 437, (2015)

First author: Chakraborty, D, Confinement induced binding in noble gas atoms within a BN-doped carbong nanotube,
CHEMICAL PHYSICS LETTERS, 621, 29, (2015)

First author: Duperrouzel, C, A quantum informational approach for dissecting chemical reactions,
CHEMICAL PHYSICS LETTERS, 621, 160, (2015)

First author: Monakhov, KY, Supramolecular Recognition Influences Magnetism ing [X@(HV8V14O54)-V-IV-O-V](6-) Self-Assemblies with Symmetry-Breakingg Guest Anions,
CHEMISTRY-A EUROPEAN JOURNAL, 21, 2387, (2015)

First author: Frei, R, General and Practical Formation of Thiocyanates from Thiols,
CHEMISTRY-A EUROPEAN JOURNAL, 21, 2662, (2015)

First author: Suaud, N, Accuracy of Embedded Fragment Calculation for Evaluating Electrong Interactions in Mixed Valence Magnetic Systems: Study of 2e-Reducedg Lindqvist Polyoxometalates,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 550, (2015)

First author: Li, B, Ambipolar zinc-polyiodide electrolyte for a high-energy density aqueousg redox flow battery,
NATURE COMMUNICATIONS, 6, 550, (2015)

First author: Wiegand, T, Structural Characterization of Frustrated Lewis Pairs and Their Reactiong Products Using Modern Solid-State NMR Spectroscopy Techniques,
ISRAEL JOURNAL OF CHEMISTRY, 55, 150, (2015)

First author: Devarajan, D, Is There a Need to Discuss Atomic Orbital Overlap When Teachingg Hydrogen-Halide Bond Strength and Acidity Trends in Organic Chemistry?,
JOURNAL OF CHEMICAL EDUCATION, 92, 286, (2015)

First author: Ciancaleoni, G, Counterion Effect in the Reaction Mechanism of NHC Gold(I)-Catalyzedg Alkoxylation of Alkynes: Computational Insight into Experiment,
ACS CATALYSIS, 5, 803, (2015)

First author: Vijayakumar, M, Understanding Aqueous Electrolyte Stability through Combinedg Computational and Magnetic Resonance Spectroscopy: A Case Study ong Vanadium Redox Flow Battery Electrolytes,
CHEMPLUSCHEM, 80, 428, (2015)

First author: Morgenstern, A, In search of an intrinsic chemical bond,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1053, 31, (2015)

First author: Alonso, M, Scrutinizing ion-pi and ion-sigma interactions using the noncovalentg index and energy decomposition analysis,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1053, 150, (2015)

First author: Muratov, DV, Dicationic mu-Diborolyl Arene Triple-Decker Complexesg [CpCo(mu-1,3-C3B2Me5)M(arene)](2+) (M = Rh, Ir; Cp = Cyclopentadienyl):g Synthesis, Structures, Electrochemistry and Bonding,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 1053, 804, (2015)

First author: Roszak, R, s-Block metallabenzene: aromaticity and hydrogen adsorption,
JOURNAL OF MOLECULAR MODELING, 21, 804, (2015)

First author: Gupta, KSV, Effect of the anchoring group in the performance ofg carbazole-phenothiazine dyads for dye-sensitized solar cells,
DYES AND PIGMENTS, 113, 536, (2015)

First author: Mitoraj, MP, Nature of the Water/Aromatic Parallel Alignment Interactions,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 36, 171, (2015)

First author: Dresselhaus, T, Self-consistent embedding of density-matrix renormalization groupg wavefunctions in a density functional environment,
JOURNAL OF CHEMICAL PHYSICS, 142, 171, (2015)

First author: Novoa, N, Doubly phenoxide-bridged binuclear copper(II) complexes with onog tridentate schiff base ligand: Synthesis, structural, magnetic andg theoretical studies,
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First author: Meyer, GJ, Through space interaction between ferrocenes mediated by a thioether,
POLYHEDRON, 86, 125, (2015)

First author: Fusaro, L, Direct Detection of O-17 in [Gd(DOTA)](-) by NMR Spectroscopy,
CHEMISTRY-A EUROPEAN JOURNAL, 21, 1955, (2015)

First author: Alegret, N, Cubane oxides inside middle-size fullerenes: the next endohedrals to beg detected?,
THEORETICAL CHEMISTRY ACCOUNTS, 134, 1955, (2015)

First author: Walen, H, Cu2S3 complex on Cu(111) as a candidate for mass transport enhancement,
PHYSICAL REVIEW B, 91, 1955, (2015)

First author: Herden, B, Photon cascade emission in Pr3+ doped fluorides with CaF2 structure:g Application of a model for its prediction,
CHEMICAL PHYSICS LETTERS, 620, 34, (2015)

First author: Shao, YH, Advances in molecular quantum chemistry contained in the Q-Chem 4g program package,
MOLECULAR PHYSICS, 113, 184, (2015)

First author: Buda, S, Application of 2-Substituted Benzyl Groups in Stereoselectiveg Glycosylation,
JOURNAL OF ORGANIC CHEMISTRY, 80, 770, (2015)

First author: Nowak, P, Analytical aspects of achiral and cyclodextrin-mediated capillaryg electrophoresis of warfarin and its two main derivatives assisted byg theoretical modeling,
JOURNAL OF CHROMATOGRAPHY A, 1377, 106, (2015)

First author: Dumont, E, Interaction of Palmatine with DNA: An Environmentally Controlledg Phototherapy Drug,
JOURNAL OF PHYSICAL CHEMISTRY B, 119, 410, (2015)

First author: Ospadov, E, A pure-sampling quantum Monte Carlo algorithm,
JOURNAL OF CHEMICAL PHYSICS, 142, 410, (2015)

First author: Wei, HL, Theoretical investigation on electron mobility properties ofg anthracenedicarboximide derivatives based n-type organic semiconductors,
JOURNAL OF PHYSICS D-APPLIED PHYSICS, 48, 410, (2015)

First author: Song, XD, Effect of CH3OH on the luminescent properties of theg [Zn(sfdb)(bpy)(H2O)](n) center dot 0.5nCH(3)OH metal-organic framework,
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First author: Dobkowski, J, Substituent and Solvent Effects on the Excited State Deactivationg Channels in Anils and Boranils,
CHEMISTRY-A EUROPEAN JOURNAL, 21, 1312, (2015)

First author: Fustier, M, Scandium Carbene Complexes: Synthesis of Mixed Alkyl, Amido, andg Phosphido Derivatives,
ORGANOMETALLICS, 34, 63, (2015)

First author: Bauer, G, Iron Pincer Complexes as Catalysts and Intermediates in Alkyl Arylg Kumada Coupling Reactions,
ORGANOMETALLICS, 34, 289, (2015)

First author: Caldwell, LM, Thioxoethenylidene (CCS) as a Bridging Ligand,
ORGANOMETALLICS, 34, 328, (2015)

First author: Miorelli, J, A Full Topological Analysis of Unstable and Metastable Bond Criticalg Points,
CHEMPHYSCHEM, 16, 152, (2015)

First author: Conradie, MM, Electrochemical behaviour of Tris(beta-diketonato)iron(III) complexes: Ag DFT and experimental study,
ELECTROCHIMICA ACTA, 152, 512, (2015)

First author: Huang, JD, Impact of Edge-Core Structures and Substituent Effects on the Electronicg and Charge-Transport Properties of Heteroaromatic Ring-Fused Oligomers,
JOURNAL OF PHYSICAL CHEMISTRY C, 119, 33, (2015)

First author: Asaduzzaman, A, Substitution Effects on the Water Oxidation of Ruthenium Catalysts: Ag Quantum-Chemical Look,
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First author: Vitova, T, Polarization Dependent High Energy Resolution X-ray Absorption Study ofg Dicesium Uranyl Tetrachloride,
INORGANIC CHEMISTRY, 54, 174, (2015)

First author: Garcia-Fernandez, P, Origin of the Exotic Blue Color of Copper-Containing Historical Pigments,
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First author: Niu, WX, Gas-Phase Ammonia Activation by Th, Th+, and Th2+ : Reaction Mechanisms,g Bonding Analysis, and Rate Constant Calculations,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 115, 6, (2015)

First author: Haruta, N, Reactivity of Endohedral Metallofullerene La-2@C-80 in Nucleophilic andg Electrophilic Attacks: Vibronic Coupling Density Approach,
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First author: Talbot, A, Activation-Strain Analysis Reveals Unexpected Origin of Fast Reactivityg in Heteroaromatic Azadiene Inverse-Electron-Demand Diels-Alderg Cycloadditions,
JOURNAL OF ORGANIC CHEMISTRY, 80, 548, (2015)

First author: Roos, G, How the disulfide conformation determines the disulfide/thiol redoxg potential,
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First author: Szatylowicz, H, Substituent Effects in Heterocyclic Systems,
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First author: Kato, S, Diversity-oriented synthesis of tetrathia[8]circulenes by sequential C-Hg borylation and annulation,
CHEMICAL COMMUNICATIONS, 51, 16944, (2015)

First author: Mandal, S, A smart rhodamine-pyridine conjugate for bioimaging of thiocyanate ing living cells,
RSC ADVANCES, 5, 103350, (2015)

First author: Gruden, M, Spin state relaxation of iron complexes: The case for OPBE and S12g,
JOURNAL OF THE SERBIAN CHEMICAL SOCIETY, 80, 1399, (2015)

First author: Mathivathanan, L, A trigonal prismatic Cu-6-pyrazolato complex containing a mu(6)-F ligand,
DALTON TRANSACTIONS, 44, 20685, (2015)

First author: Mehmood, U, New 1,3,4-Oxadiazole Based Photosensitizers for Dye Sensitized Solarg Cells,
INTERNATIONAL JOURNAL OF PHOTOENERGY, 44, 20685, (2015)

First author: Du, W, Rational modifications on ruthenium terpyridine sensitizers with largeg J(sc) for dye-sensitized solar cells: combined DFT and relativisticg TDDFT studies,
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First author: Busch, M, Linear scaling relationships and volcano plots in homogeneous catalysisg – revisiting the Suzuki reaction,
CHEMICAL SCIENCE, 6, 6754, (2015)

First author: Gendron, F, Single-ion 4f element magnetism: an ab-initio look at Ln(COT)(2)(-),
DALTON TRANSACTIONS, 44, 19886, (2015)

First author: Chadwick, FM, Group 9 bimetallic carbonyl permethylpentalene complexes,
DALTON TRANSACTIONS, 44, 20147, (2015)

First author: Ciancaleoni, G, Charge-displacement analysis as a tool to study chalcogen bonded adductsg and predict their association constants in solution,
DALTON TRANSACTIONS, 44, 20168, (2015)

First author: Borocci, S, Complexes of the noble gases with H3O+: a theoretical investigation ofg Ng(H3O+) (Ng = He-Xe),
EUROPEAN JOURNAL OF MASS SPECTROMETRY, 21, 171, (2015)

First author: Ortolan, AO, Role of the cation formal charge in cation-pi interaction. A surveyg involving the [2.2.2]paracyclophane host from relativistic DFTg calculations,
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First author: Antoniou, P, Vibrational control of electron-transfer reactions: a feasibility studyg for the fast coherent transfer regime,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 30854, (2015)

First author: Novkovic, L, Synthesis of endoperoxides by domino reactions of ketones and molecularg oxygen,
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First author: George, A, Atom precise platinum-thiol crowns,
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First author: Zanetti-Polzi, L, A few key residues determine the high redox potential shift in azuring mutants,
ORGANIC & BIOMOLECULAR CHEMISTRY, 13, 11003, (2015)

First author: Gao, X, Impacts of terminal modification of [Ru(phen)(2)dppz](2+) on theg luminescence properties: a theoretical study,
DALTON TRANSACTIONS, 44, 19264, (2015)

First author: Costuas, K, Combined theoretical and time-resolved photoluminescence investigationsg of [(Mo6Br8Br6a)-Br-i](2-) metal cluster units: evidence of dualg emission,
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First author: Yi, WJ, Isomers of organic semiconductors based on dithienothiophenes: theg effect of sulphur atoms positions on the intermolecular interactions andg field-effect performances,
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First author: Majid, A, Ti-Ga-V-N complexes in GaN: a new prospect of carrier mediatedg ferromagnetism,
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First author: Novoa, N, Four-coordinate nickel(II) and copper(II) complex based ONO tridentateg Schiff base ligands: synthesis, molecular structure, electrochemical,g linear and nonlinear properties, and computational study,
DALTON TRANSACTIONS, 44, 18019, (2015)

First author: Zhang, WT, The electronic structures and photophysical properties of platinumg complexes with (CNN)-N-Lambda-N-Lambda ligands: the influence of theg carborane substituent,
DALTON TRANSACTIONS, 44, 18130, (2015)

First author: Kerber, RN, Grafting trimethylaluminum and its halogen derivatives on silica:g general trends for Al-27 SS-NMR response from first principlesg calculations,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 26937, (2015)

First author: Stuart, D, The effect of nitrido, azide, and nitrosyl ligands on magnetizationg densities and magnetic properties of iridium PNP pincer-type complexes,
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First author: Wang, CZ, Actinide (An = Th-Pu) dimetallocenes: promising candidates forg metal-metal multiple bonds,
DALTON TRANSACTIONS, 44, 17045, (2015)

First author: Jagadeesan, R, The nature of Pd-carbene and Pd-halogen bonds in (bisNHC)PdX2 typeg catalysts: insights from density functional theory,
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First author: Filippi, A, Electronic structure and conformational flexibility of D-cycloserine,
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First author: Mendizabal, F, Theoretical study on interactions of fluorinated organomercurials withg arene and gold fragments,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 26417, (2015)

First author: Deb, AKS, Unanticipated favoured adsorption affinity of Th(IV) ions towardsg bidentate carboxylate functionalized carbon nanotubes (CNT-COOH) overg tridentate diglycolamic acid functionalized CNT: density functionalg theoretical investigation,
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First author: Safin, DA, Luminescent mononuclear mixed ligand complexes of copper(I) withg 5-phenyl-2,2 ‘-bipyridine and triphenylphosphine,
DALTON TRANSACTIONS, 44, 16824, (2015)

First author: Bulloni, C, Effect of Ca2+ codoping on the Eu2+ luminescence properties in theg Sr2Si5N8 host lattice: a theoretical approach,
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First author: Alkan, F, Chemical-shift tensors of heavy nuclei in network solids: a DFT/ZORAg investigation of Pb-207 chemical-shift tensors using the bond-valenceg method,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 25014, (2015)

First author: Zhang, XY, Anisotropic electron-transfer mobilities ing diethynyl-indenofluorene-dione crystals as high-performance n-typeg organic semiconductor materials: remarkable enhancement by varyingg substituents,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 25463, (2015)

First author: Stojanovic, M, A theoretical study on borenium ion affinities toward ammonia,g formaldehyde and chloride anions,
RSC ADVANCES, 5, 75895, (2015)

First author: Manzetti, S, Intriguing properties of unusual silicon nanocrystals,
RSC ADVANCES, 5, 78192, (2015)

First author: Sahnoune, H, Fe(dppe)(eta(5)-C5Me5)-Based Phenylalkynyl Complexes Featuring an NO2g End Group: A Theoretical Analysis,
AUSTRALIAN JOURNAL OF CHEMISTRY, 68, 1352, (2015)

First author: Pan, S, On the stability of noble gas bound 1-tris(pyrazolyl)borate berylliumg and magnesium complexes,
NEW JOURNAL OF CHEMISTRY, 39, 6778, (2015)

First author: Dai, X, U@C-28: the electronic structure induced by the 32-electron principle,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 23308, (2015)

First author: Majid, A, Experimental and computational analysis of transition metal ion-dopedg AlInN/GaN thin films,
RSC ADVANCES, 5, 72592, (2015)

First author: Yang, TF, Pyromellitic dithioimides: thionation improves air-stability andg electron mobility of N-type organic field-effect transistors,
CHEMICAL COMMUNICATIONS, 51, 13772, (2015)

First author: Sadhu, B, Elucidating the structures and cooperative binding mechanism of cesiumg salts to the multitopic ion-pair receptor through density functionalg theory calculations,
DALTON TRANSACTIONS, 44, 15450, (2015)

First author: Andriani, KF, The influence of L ligands on the {RuNO}(6/7) bonding situation ing cis-[Ru(NO)(NO2)L1-4](q) complexes: a theoretical insight,
RSC ADVANCES, 5, 69057, (2015)

First author: Azzopardi, KM, Quantitative assessment of the carbocation/carbene character of theg gold-carbene bond,
DALTON TRANSACTIONS, 44, 13999, (2015)

First author: Safin, DA, Metal ion influences distortion of the ligand in the structure ofg [M{2-MeO(O)CC6H4NHC(S) NP(S)-(OiPr)(2)}(2)] (M = Zn-II, Cd-II)g complexes: a driving force for intermolecular aggregation,
DALTON TRANSACTIONS, 44, 14101, (2015)

First author: Patel, D, Synthesis and characterisation of halide, separated ion pair, andg hydride cyclopentadienyl iron bis(diphenylphosphino)ethane derivatives,
DALTON TRANSACTIONS, 44, 14159, (2015)

First author: Andjelkovic, L, Nucleus-independent chemical shift profiles along the intrinsicg distortion path for Jahn-Teller active molecules. Study on theg cyclopentadienyl radical and cobaltocene,
JOURNAL OF THE SERBIAN CHEMICAL SOCIETY, 80, 877, (2015)

First author: Kumpulainen, T, Complexes of a naphthalimide photoacid with organic bases, and theirg excited-state dynamics in polar aprotic organic solvents,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 20715, (2015)

First author: Jin, R, Distortion-interaction analysis along the reaction pathway to reveal theg reactivity of the Alder-ene reaction of enes,
RSC ADVANCES, 5, 61426, (2015)

First author: Klinger, M, UV photoexcitation of a dissolved metalloid Ge-9 cluster compound andg its extensive ultrafast response,
CHEMICAL COMMUNICATIONS, 51, 12278, (2015)

First author: Ghosh, R, The effect of cluster size on the optical band gap energy of Zn-basedg metal-organic frameworks,
DALTON TRANSACTIONS, 44, 13464, (2015)

First author: Remya, K, Intermolecular carbon-carbon, nitrogen-nitrogen and oxygen-oxygeng non-covalent bonding in dipolar molecules,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 18380, (2015)

First author: Ramanantoanina, H, Development and applications of the LFDFT: the non-empirical account ofg ligand field and the simulation of the f-d transitions by densityg functional theory,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 18547, (2015)

First author: Viesser, RV, Effects of stereoelectronic interactions on the relativistic spin-orbitg and paramagnetic components of the C-13 NMR shielding tensors ofg dihaloethenes,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 19315, (2015)

First author: Mandal, S, An anion induced multisignaling probe for Hg2+ and its application forg fish kidney and liver tissue imaging studies,
DALTON TRANSACTIONS, 44, 13186, (2015)

First author: Landman, M, Fischer aminocarbene conformers containing a 2-thienyl or 2-furyl ring:g a crystallographic, NMR, and DFT study,
JOURNAL OF COORDINATION CHEMISTRY, 68, 2388, (2015)

First author: Mehmood, U, Density Functional Theory Study on the Electronic Structures ofg Oxadiazole Based Dyes as Photosensitizer for Dye Sensitized Solar Cells,
ADVANCES IN MATERIALS SCIENCE AND ENGINEERING, 68, 2388, (2015)

First author: Joly, D, Metal-free organic sensitizers with narrow absorption in the visible forg solar cells exceeding 10% efficiency,
ENERGY & ENVIRONMENTAL SCIENCE, 8, 2010, (2015)

First author: Navamani, K, Forth-back oscillated charge carrier motion in dynamically disorderedg hexathienocoronene molecules: a theoretical study,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 17729, (2015)

First author: Henkensmeier, D, Tetrazole substituted polymers for high temperature polymer electrolyteg fuel cells,
JOURNAL OF MATERIALS CHEMISTRY A, 3, 14389, (2015)

First author: Vats, B, Synthesis, structural and theoretical studies of dithiodiglycolamideg compounds of palladium(II),
DALTON TRANSACTIONS, 44, 11867, (2015)

First author: Evans, DA, Photophysical tuning of the aggregation-induced emission of a series ofg para-substituted aryl bis (imino)acenaphthene zinc complexes,
DALTON TRANSACTIONS, 44, 11984, (2015)

First author: Skara, G, Revealing the thermodynamic driving force for ligand-based reductions ing quinoids; conceptual rules for designing redox active and non-innocentg ligands,
CHEMICAL SCIENCE, 6, 4109, (2015)

First author: Gorczak, N, Charge transfer versus molecular conductance: molecular orbital symmetryg turns quantum interference rules upside down,
CHEMICAL SCIENCE, 6, 4196, (2015)

First author: Lankelma, M, A novel one-dimensional chain built of vanadyl ions andg pyrazine-2,5-dicarboxylate,
DALTON TRANSACTIONS, 44, 11380, (2015)

First author: Chauhan, V, Geometry controls the stability of FeSi14,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 15718, (2015)

First author: Momeni, MR, Interplay of donor-acceptor interactions in stabilizing boron nitrideg compounds: insights from theory,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 16525, (2015)

First author: Pedrosa, S, Imido-pyridine Ti(IV) compounds: synthesis of unusual imido-amidog heterobimetallic derivatives,
DALTON TRANSACTIONS, 44, 11119, (2015)

First author: Izakmehri, Z, Removal of dioxane pollutants from water by using Al-doped single walledg carbon nanotubes,
RSC ADVANCES, 5, 48124, (2015)

First author: Zhao, ZY, A sensor for formaldehyde detection: luminescent metal-organic frameworkg [Zn-2(H2L)(2,2 ‘-bpy)(2)(H2O)](n),
RSC ADVANCES, 5, 49752, (2015)

First author: Schluns, D, Subsystem-DFT potential-energy curves for weakly interacting systems,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 14323, (2015)

First author: Kubas, A, Electronic couplings for molecular charge transfer: benchmarking CDFT,g FODFT and FODFTB against high-level ab initio calculations. II,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 14342, (2015)

First author: Prlj, A, Excited state dynamics of thiophene and bithiophene: new insights intog theoretically challenging systems,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 14719, (2015)

First author: Vazquez-Lima, H, Cryptic noninnocence: FeNO corroles in a new light,
DALTON TRANSACTIONS, 44, 10146, (2015)

First author: Akbari, A, A quest for stable 2,5-bis(halobora)cyclopentenylidene and its Si, Ge,g Sn and Pb analogs at theoretical levels,
RSC ADVANCES, 5, 43319, (2015)

First author: Dairaku, T, Direct detection of the mercury-nitrogen bond in theg thymine-Hg-II-thymine base-pair with Hg-199 NMR spectroscopy,
CHEMICAL COMMUNICATIONS, 51, 8488, (2015)

First author: Lohar, S, Ratiometric sensing of lysine through the formation of the pyreneg excimer: experimental and computational studies,
CHEMICAL COMMUNICATIONS, 51, 8536, (2015)

First author: Atkins, AJ, High-resolution X-ray absorption spectroscopy of iron carbonyl complexes,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 13937, (2015)

First author: Poggio, S, Properties of transition metal substituted zinc sulfide hexamers andg dodecamers,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 14208, (2015)

First author: Thornley, WA, Rotameric transformations in the photochemistry ofg TpM(CO)(2)(eta(3)-C3H4R), where Tp = tris(pyrazolyl)borate, M = Mo or W,g and R = H or Me,
DALTON TRANSACTIONS, 44, 8007, (2015)

First author: Mishima, K, Theoretical studies on the absorption spectra of cis-[Ru(4,4 ‘-COO-2,2g ‘-bpy)(2)(X)(2)](4-), (X = NCS, Cl) and panchromatic trans-terpyridyl Rug complexes including strong spin-orbit coupling,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 12317, (2015)

First author: Navamani, K, Effect of dynamic disorder on charge carrier dynamics in Ph4DP andg Ph4DTP molecules,
RSC ADVANCES, 5, 38722, (2015)

First author: Ornso, KB, Design of two-photon molecular tandem architectures for solar cells byg ab initio theory,
CHEMICAL SCIENCE, 6, 3018, (2015)

First author: Hao, JY, Dynamic motion of an Lu pair inside a C-76(T-d) cage,
RSC ADVANCES, 5, 34383, (2015)

First author: Joy, J, Negative hyperconjugation and red-, blue- or zero-shift in X-Z centerg dot center dot center dot Y complexes,
FARADAY DISCUSSIONS, 177, 33, (2015)

First author: Sadr-Arani, L, Fragmentation mechanisms of cytosine, adenine and guanine ionized bases,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 11813, (2015)

First author: Davari, N, Local electric field factors by a combined charge-transfer andg point-dipole interaction model,
RSC ADVANCES, 5, 31594, (2015)

First author: Gao, Y, A strong charge-transfer effect in surface-enhanced Raman scatteringg induced by valence electrons of actinide elements,
RSC ADVANCES, 5, 32198, (2015)

First author: Goicoechea, JM, On the structural landscape in endohedral silicon and germaniumg clusters, M@Si-12 and M@Ge-12,
DALTON TRANSACTIONS, 44, 6755, (2015)

First author: Spinney, HA, The titanium tris-anilide cation [Ti(N[Bu-t]Ar)(3)](+) stabilized as itsg perfluoro-tetra-phenylborate salt: structural characterization andg synthesis in connection with redox activity of 4,4 ‘-bipyridineg dititanium complexes,
DALTON TRANSACTIONS, 44, 6784, (2015)

First author: Mishra, S, A convenient and quantitative route to Sn(IV)-M [M = Ti(IV), Nb(V),g Ta(V)] heterobimetallic precursors for dense mixed-metal oxide ceramics,
DALTON TRANSACTIONS, 44, 6848, (2015)

First author: Widdifield, CM, Solid-state Re-185/187 NMR and GIPAW DFT study of perrhenates andg Re-2(CO)(10): chemical shift anisotropy, NMR crystallography, and ag metal-metal bond,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 10118, (2015)

First author: Li, SB, Theoretical design and characterization of pyridalthiadiazole-basedg chromophores with fast charge transfer at donor/acceptor interfaceg toward small molecule organic photovoltaics,
RSC ADVANCES, 5, 29401, (2015)

First author: Jastrzebski, R, Sustainable production of dimethyl adipate by non-heme iron(III)g catalysed oxidative cleavage of catechol,
CATALYSIS SCIENCE & TECHNOLOGY, 5, 2103, (2015)

First author: Kather, R, Lewis-acid induced disaggregation of dimeric arylantimony oxides,
CHEMICAL COMMUNICATIONS, 51, 5932, (2015)

First author: Xiong, XG, On the gold-ligand covalency in linear [AuX2](-) complexes,
DALTON TRANSACTIONS, 44, 5535, (2015)

First author: Sterenberg, BT, Binuclear platinum-iridium complexes: synthesis, reactivity andg luminescence,
DALTON TRANSACTIONS, 44, 5555, (2015)

First author: Behzadi, S, Determination of nanoparticles using UV-Vis spectra,
NANOSCALE, 7, 5134, (2015)

First author: Soto, JR, Reexamination of the origin of the pseudo Jahn-Teller puckeringg instability in silicene,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 7624, (2015)

First author: Neidhart, SM, Theoretical examination of solvent and R group dependence in goldg thiolate nanoparticle synthesis,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 7676, (2015)

First author: Moura, RT, Features of chemical bonds based on the overlap polarizabilities:g diatomic and solid-state systems with the frozen-density embeddingg approach,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 7731, (2015)

First author: Pascual-Borras, M, Accurate calculation of P-31 NMR chemical shifts in polyoxometalates,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 8723, (2015)

First author: Ramanantoanina, H, Tailoring the optical properties of lanthanide phosphors: prediction andg characterization of the luminescence of Pr3+-doped LiYF4,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 9116, (2015)

First author: Kolesnikov, VI, Compatibility of chemical elements on grain boundaries in steel and itsg influence on wear resistance of steel,
JOURNAL OF FRICTION AND WEAR, 36, 1, (2015)

First author: Kaczmarzyk, T, Mossbauer study of a tetrakis (pentafluorophenyl) porphyrin iron (III)g chloride in comparison with the fluorine unsubstituted analogue,
NUKLEONIKA, 60, 57, (2015)

First author: Novak, M, Asymmetric bifurcated halogen bonds,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 6440, (2015)

First author: Morales-Verdejo, CA, Photophysics of tungsten-benzylidyne complexes derived from s-indacene:g synthesis, characterization and DFT studies,
RSC ADVANCES, 5, 25594, (2015)

First author: Nijesh, K, 2-Adamantylidene and its heavier analogues: hyperconjugation versus loneg pair stability and electrophilicity versus nucleophilicity,
DALTON TRANSACTIONS, 44, 4693, (2015)

First author: Ferrari, AC, Science and technology roadmap for graphene, related two-dimensionalg crystals, and hybrid systems,
NANOSCALE, 7, 4598, (2015)

First author: Baranac-Stojanovic, M, Energy decomposition analysis of gauche preference in 2-haloethanol,g 2-haloethylamine (halogen = F, Cl), their protonated forms and antig preference in 1-chloro-2-fluoroethane,
RSC ADVANCES, 5, 22980, (2015)

First author: Kuhn, A, Observed hydrolysis of fluorine substitutedg bis(beta-diketonato)-dichlorotitanium(IV) complexes,
DALTON TRANSACTIONS, 44, 5106, (2015)

First author: Moniodis, JJ, Competitive formation of DNA linkage isomers by a trinuclear platinumg complex and the influence of pre-association,
DALTON TRANSACTIONS, 44, 3583, (2015)

First author: Saleh, N, Effect of Molecular-Level Insulation on the Performance of ag Dye-Sensitized Solar Cell: Fluorescence Studies in Solid State,
JOURNAL OF FLUORESCENCE, 25, 59, (2015)

First author: Mallesham, G, Phosphine oxide functionalized pyrenes as efficient blue light emittingg multifunctional materials for organic light emitting diodes,
JOURNAL OF MATERIALS CHEMISTRY C, 3, 1208, (2015)

First author: Hancock, AN, The effect of leaving radical on the formation of tetrahydroselenopheneg by S(H)i ring closure: an experimental and computational study,
ORGANIC & BIOMOLECULAR CHEMISTRY, 13, 2310, (2015)

First author: Azpiroz, JM, The effect of TiO2 surface on the electron injection efficiency in PbSg quantum dot solar cells: a first-principles study,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 6076, (2015)

First author: Vummaleti, SVC, What can NMR spectroscopy of selenoureas and phosphinidenes teach usg about the pi-accepting abilities of N-heterocyclic carbenes?,
CHEMICAL SCIENCE, 6, 1895, (2015)

First author: Witwicki, M, Understanding natural semiquinone radicals – Multifrequency EPR andg relativistic DFT studies of the structure of Hg(II) complexes,
CHEMOSPHERE, 119, 479, (2015)

First author: Deb, T, Scorpionato Halide Complexes [(Tp(Ph,Me))Ni-X] [X = Cl, Br, I; Tp(Ph,Me)g = Hydrotris(3-phenyl-5-methyl-1-pyrazolyl)-borate]: Structures,g Spectroscopy, and Pyrazole Adducts,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 119, 458, (2015)

First author: Ruger, R, Efficient Calculation of Electronic Absorption Spectra by Means ofg Intensity-Selected Time-Dependent Density Functional Tight Binding,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 157, (2015)

First author: Benz, F, Nanooptics of Molecular-Shunted Plasmonic Nanojunctions,
NANO LETTERS, 15, 669, (2015)

First author: Abdoul-Carime, H, Solution vs. gas phase relative stability of the choline/acetylcholineg cavitand complexes,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 4448, (2015)

First author: Ulloa, CO, [2.2.2]Paracyclophane, preference for eta(6) or eta(18) coordinationg mode including Ag(I) and Sn(II): a survey into the cation-pi interactiong nature through relativistic DFT calculations,
RSC ADVANCES, 5, 7803, (2015)

First author: Ferbinteanu, M, Metal-Organic Frameworks with d-f Cyanide Bridges: Structural Diversity,g Bonding Regime, and Magnetism,
LANTHANIDE METAL-ORGANIC FRAMEWORKS, 163, 185, (2015)

First author: Gianetti, TL, Electron localization in a mixed-valence diniobium benzene complex,
CHEMICAL SCIENCE, 6, 993, (2015)

First author: Hering, F, Bite-angle bending as a key for understanding group-10 metal reactivityg of d(10)-[M(NHC)(2)] complexes with sterically modest NHC ligands,
CHEMICAL SCIENCE, 6, 1426, (2015)

First author: Funes, AV, Switching nuclearity and Co(II) content through stoichiometryg adjustment: {(Co6Co3III)-Co-II} and {(CoCo4III)-Co-II} mixed valentg complexes and a study of their magnetic properties,
DALTON TRANSACTIONS, 44, 2390, (2015)

First author: Lv, CM, Tuning electronic structures of uranyl fluorides via increasingg equatorial pyridyl number and extending pyridyl conjugation,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1051, 144, (2015)

First author: Hazlehurst, RJ, Oxidation of dimethylplatinum(II) complexes with malonyl peroxideg derivatives,
CANADIAN JOURNAL OF CHEMISTRY, 93, 74, (2015)

First author: Conradie, J, Density functional theory calculations of Rh-beta-diketonato complexes,
DALTON TRANSACTIONS, 44, 1503, (2015)

First author: Caramori, GF, Cyclic trinuclear copper(I), silver(I), and gold(I) complexes: ag theoretical insight,
DALTON TRANSACTIONS, 44, 377, (2015)

First author: Azam, M, Novel uranyl(VI) complexes incorporating propylene-bridged salen-typeg N2O2-ligands: a structural and computational approach,
DALTON TRANSACTIONS, 44, 568, (2015)

First author: Martin-Somer, A, Acidity enhancement of unsaturated bases of group 15 by association withg borane and beryllium dihydride. Unexpected boron and beryllium Bronstedg acids,
DALTON TRANSACTIONS, 44, 1193, (2015)

First author: Manna, D, Actinide selectivity of 1,10-phenanthroline-2,9-dicarboxamide and itsg derivatives: a theoretical prediction followed by experimentalg validation,
DALTON TRANSACTIONS, 44, 1332, (2015)

First author: Niebel, C, Thienoacene dimers based on the thieno[3,2-b] thiophene moiety:g synthesis, characterization and electronic properties,
JOURNAL OF MATERIALS CHEMISTRY C, 3, 674, (2015)

First author: Pan, S, Metastable behavior of noble gas inserted tin and lead fluorides,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 972, (2015)

First author: Wolters, LP, Covalency in resonance-assisted halogen bonds demonstrated withg cooperativity in N-halo-guanine quartets,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 1585, (2015)

First author: Li, JB, SO2 – yet another two-faced ligand,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 1987, (2015)

First author: Braunschweig, H, Stepwise isolation of low-valent, low-coordinate Sn and Pb mono- andg dications in the coordination sphere of platinum,
CHEMICAL SCIENCE, 6, 425, (2015)

First author: Mulet-Gas, M, Small endohedral metallofullerenes: exploration of the structure andg growth mechanism in the Ti@C-2n (2n=26-50) family,
CHEMICAL SCIENCE, 6, 675, (2015)

First author: Jensen, KR, ANALYTICAL APPLICATIONS OF ELECTRON MONOCHROMATOR-MASS SPECTROMETRY,
MASS SPECTROMETRY REVIEWS, 34, 24, (2015)

First author: Pignotti, LR, Bimetallic nickel complexes supported by 2,5-bis(g phosphine)-1,4-hydroquinonate ligands. Structural, electrochemical andg theoretical investigations,
INORGANICA CHIMICA ACTA, 424, 274, (2015)

First author: Arcisauskaite, V, Structure and bonding in trimetallic arrays containing a Cr-Cr quadrupleg bond: A challenge to density functional theory,
INORGANICA CHIMICA ACTA, 424, 293, (2015)

First author: Van Dorn, LO, From gas-phase ionization energies to solution oxidation potentials:g Dimolybdenum tetraformamidinate paddlewheel complexes,
INORGANICA CHIMICA ACTA, 424, 316, (2015)

First author: Falls, Zackary, The Dynamic Equilibrium Between (AlOMe)(n) Cages and (AlOMe)(n)center dot(AlMe3)(m) Nanotubes in Methylaluminoxane (MAO): A First-Principles Investigation,
MACROMOLECULES, 47, 8556, (2014)

First author: Jerabek, Paul, Coinage Metals Binding as Main Group Elements: Structure and Bonding of the Carbene Complexes [TM(cAAC)(2)) and [TM(cAAC)(2)](+) (TM = Cu, Ag, Au),
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 17123, (2014)

First author: Wolf, Larry M., Origin of Inversion versus Retention in the Oxidative Addition of 3-Chloro-cyclopentene to Pd(0)L-n,
JOURNAL OF ORGANIC CHEMISTRY, 79, 12136, (2014)

First author: Yang, Yang, Multireference Ab lnitio Study of Ligand Field d-d Transitions in Octahedral Transition-Metal Oxide Clusters,
JOURNAL OF PHYSICAL CHEMISTRY C, 118, 29196, (2014)

First author: Johansson, Mikael P., At What Size Do Neutral Gold Clusters Turn Three-Dimensional?,
JOURNAL OF PHYSICAL CHEMISTRY C, 118, 29370, (2014)

First author: Odoh, Samuel O., UO22+ Uptake by Proteins: Understanding the Binding Features of the Super Uranyl Binding Protein and Design of a Protein with Higher Affinity,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 17484, (2014)

First author: Adams, Matt R., Organotin bond dissociation energies: An interesting challenge for contemporary computational methods,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1050, 7, (2014)

First author: Majid, Abdul, A computational study of anion photoelectron spectroscopy of zinc oxide nanoclusters,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1050, 23, (2014)

First author: Gendron, Frederic, Magnetic Properties and Electronic Structures of Ar3UIV-L Complexes with Ar = C-5(CH3)(4)H- or C5H5- and L = CH3, NO, and Cl,
INORGANIC CHEMISTRY, 53, 13174, (2014)

First author: Cowie, Bradley E., Platinum Complexes of a Borane-Appended Analogue of 1,1 ‘-Bis(diphenylphosphino)ferrocene: Flexible Borane Coordination Modes and in situ Vinylborane Formation,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 16899, (2014)

First author: Ording-Wenker, Erica C. M., Protonation of a Biologically Relevant Cu-II mu-Thiolate Complex: Ligand Dissociation or Formation of a Protonated Cu-I Disulfide Species?,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 16913, (2014)

First author: Nimmala, Praneeth Reddy, Au-36(SPh)(24) Nanomolecules: X-ray Crystal Structure, Optical Spectroscopy, Electrochemistry, and Theoretical Analysis,
JOURNAL OF PHYSICAL CHEMISTRY B, 118, 14157, (2014)

First author: Pandey, Krishna Kumar, Effects of density functionals and dispersion interactions on geometries, bond energies and harmonic frequencies of E equivalent to UX3 (E = N, P, CH; X = H, F, Cl),
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 133, 846, (2014)

First author: Yoder, Tara S., Iron Pyrite Nanocrystal Inks: Solvothermal Synthesis, Digestive Ripening, and Reaction Mechanism,
CHEMISTRY OF MATERIALS, 26, 6743, (2014)

First author: Junold, Konstantin, Reactions of the Donor-Stabilized Silylene Bis[N,N ‘-diisopropyl-benzamidinato(-)]silicon(II) with Bronsted Acids,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 16462, (2014)

First author: Baranac-Stojanovic, Marija, Aromaticity and Stability of Azaborines,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 16558, (2014)

First author: Grainger, Rachel, The ortho-Substituent Effect on the Ag-Catalysed Decarboxylation of Benzoic Acids,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 16680, (2014)

First author: Phillips, Nicholas, Expanded-Ring N-Heterocyclic Carbenes for the Stabilization of Highly Electrophilic Gold(I) Cations,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 16721, (2014)

First author: Navamani, K., Effect of Structural Fluctuations on Charge Carrier Dynamics in Triazene Based Octupolar Molecules,
JOURNAL OF PHYSICAL CHEMISTRY C, 118, 27754, (2014)

First author: Saielli, Giacomo, Understanding Cage Effects in Imidazolium Ionic Liquids by Xe-129 NMR: MD Simulations and Relativistic DFT Calculations,
JOURNAL OF PHYSICAL CHEMISTRY B, 118, 13963, (2014)

First author: Hatzell, Marta C., Effect of Strong Acid Functional Groups on Electrode Rise Potential in Capacitive Mixing by Double Layer Expansion,
ENVIRONMENTAL SCIENCE & TECHNOLOGY, 48, 14041, (2014)

First author: Belanzoni, P., DFT investigation on hydrogen bonding in cyclohexane-1,2,3,4,5-pentol crystal structure,
JOURNAL OF STRUCTURAL CHEMISTRY, 55, 1596, (2014)

First author: Hatakeyama, Takuji, Synthesis of Heteroatom-fused Polycyclic Aromatic Compounds via Tandem Hetero-Friedel-Crafts Reactions and Their Applications,
JOURNAL OF SYNTHETIC ORGANIC CHEMISTRY JAPAN, 72, 1391, (2014)

First author: Holzmann, Nicole, Analysis of the E-E Bond in Group-13 Complexes [(PMe3)(2)(E2Mn)] (E = B- In, n=4, 2, 0),
CROATICA CHEMICA ACTA, 87, 413, (2014)

First author: Chambrey, Stephane, Can Green Dimethyl Carbonate Synthesis be More Effective? A Catalyst Recycling Study Benefiting from Experimental Kinetics and DFT Modeling,
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY, 25, 2350, (2014)

First author: Dunk, Paul W., Bottom-up formation of endohedral mono-metallofullerenes is directed by charge transfer,
NATURE COMMUNICATIONS, 5, 2350, (2014)

First author: Yurenko, Yevgen P., Nucleic Acid Quadruplexes Based on 8-Halo-9-deazaxanthines: Energetics and Noncovalent Interactions in Quadruplex Stems,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 5353, (2014)

First author: Kanters, Rene P. F., CLUSTER: Searching for Unique Low Energy Minima of Structures Using a Novel Implementation of a Genetic Algorithm,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 5729, (2014)

First author: Song, Yuzhi, The NLO properties of hybrid materials based on molybdate/ hexamolybdate derivatives: A theoretical perspective for electro-optic modulation,
SYNTHETIC METALS, 198, 277, (2014)

First author: Mognon, Lorenzo, Ru-Zn Heteropolynuclear Complexes Containing a Dinucleating Bridging Ligand: Synthesis, Structure, and Isomerism,
INORGANIC CHEMISTRY, 53, 12407, (2014)

First author: Samper, Katia G., Understanding the interaction of an antitumoral platinum(II) 7-azaindolate complex with proteins and DNA,
BIOMETALS, 27, 1159, (2014)

First author: Haghdani, Shokouh, Complex Frequency-Dependent Polarizability through the p -> pi* Excitation Energy of Azobenzene Molecules by a Combined Charge-Transfer and Point-Dipole Interaction Model,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 11282, (2014)

First author: Frei, Reto, Fast and Highly Chemoselective Alkynylation of Thiols with Hypervalent Iodine Reagents Enabled through a Low Energy Barrier Concerted Mechanism,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 16563, (2014)

First author: Khatua, Munmun, Confinement of (HF)2 in C-n (n=60, 70, 80,90) cages,
CHEMICAL PHYSICS LETTERS, 616, 49, (2014)

First author: Fransted, Kelly A., Ultrafast Structural Dynamics of Cu(I)-Bicinchoninic Acid and Their Implications for Solar Energy Applications,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 10497, (2014)

First author: Shakourian-Fard, Mehdi, Trends in Physisorption of Ionic Liquids on Boron-Nitride Sheets,
JOURNAL OF PHYSICAL CHEMISTRY C, 118, 26003, (2014)

First author: Fernandez, Israel, Controlling the Oxidative Addition of Aryl Halides to Au(I),
JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 2140, (2014)

First author: Lobello, Maria Grazia, A computational approach to the electronic, optical and acid-base properties of Ru(II) dyes for photoelectrochemical solar cells applications,
POLYHEDRON, 82, 88, (2014)

First author: Al-Fahemi, Jabir H., QSPR study on nematic transition temperatures of thermotropic liquid crystals based on DFT-calculated descriptors,
LIQUID CRYSTALS, 41, 1575, (2014)

First author: Zhang, Shou-Feng, Understanding the effects of the number of pyrazines and their positions on charge-transport properties in silylethynylated N-heteropentacenes,
JOURNAL OF MOLECULAR MODELING, 20, 1575, (2014)

First author: Azizi, Elmira, Interactions of small gold clusters, Au-n (n=1-3), with graphyne: Theoretical investigation,
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 54, 80, (2014)

First author: Dommerholt, Jan, Highly accelerated inverse electron-demand cycloaddition of electron-deficient azides with aliphatic cyclooctynes,
NATURE COMMUNICATIONS, 5, 80, (2014)

First author: Safin, Damir A., Supramolecular Coordination Complexes of the N-Thiophosphorylated 2,5-Dithiobiurea [NHC(S)NHP(S)(OiPr)(2)](2) with Zn-II and Cd-II Ions – Cation-Induced Dinuclear Mesocate Structure versus Tetranuclear Nanoscaled Aggregate,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 5, 5522, (2014)

First author: Elder, Philip J. W., Structural Changes Upon Oxidation of ((PBu2)-Bu-t)(2) and 1,4-(CH2)(2)((PBu)-Bu-t)(4): Transannular P-P Interactions in Cations of the 1,4-C2P4 Ring,
HETEROATOM CHEMISTRY, 25, 501, (2014)

First author: Harb, Mohammad K., Effects of Alkane Linker Length and Chalcogen Character in [FeFe]-Hydrogenase Inspired Compounds,
HETEROATOM CHEMISTRY, 25, 592, (2014)

First author: Ehret, Fabian, Non-innocent Redox Behavior of Amidinato Ligands: Spectroscopic Evidence for Amidinyl Complexes,
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 640, 2781, (2014)

First author: Zhang, Xiao-Yu, Effects of carbon chain on hole-transport properties in naphtho[2,1-b:6,5-b ‘]difuran derivatives: Remarkable anisotropic mobilities,
ORGANIC ELECTRONICS, 15, 3341, (2014)

First author: Zheng, Yi, Interaction between phosphomolybdic anion and imidazolium cation in polyoxometalates-based ionic liquids: a quantum mechanics study,
JOURNAL OF MOLECULAR MODELING, 20, 3341, (2014)

First author: Hooper, J., Chiral surface networks of 3-HPLN – A molecular analog of rounded triangle assembly,
SURFACE SCIENCE, 629, 65, (2014)

First author: Merzoug, Meriem, Coordination diversity of the phenazine ligand in binuclear transition metal sandwich complexes: Theoretical investigation,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 770, 69, (2014)

First author: Majid, Abdul, A density functional theory study of 3d-4f exchange interactions in Cr-Nd codoped GaN,
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, 368, 384, (2014)

First author: Sulka, Martin, Theoretical Study of Plutonium(IV) Complexes Formed within the PUREX Process: A Proposal of a Plutonium Surrogate in Fire Conditions,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 10073, (2014)

First author: Mrkalic, Emina M., Synthesis of novel palladium(II) complexes with oxalic acid diamide derivatives and their interaction with nucleosides and proteins. Structural, solution, and computational study,
DALTON TRANSACTIONS, 43, 15126, (2014)

First author: Buechert, Marina, 2,2 ‘-Bipyridine-Based Dendritic Structured Compounds for Second Harmonic Generation,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 14351, (2014)

First author: Breitenfeld, Jan, Bimetallic Oxidative Addition in Nickel-Catalyzed Alkyl-Aryl Kumada Coupling Reactions,
ORGANOMETALLICS, 33, 5708, (2014)

First author: Zhang, Zhiyong, Spin-orbit DFT with analytic gradients and applications to heavy element compounds,
THEORETICAL CHEMISTRY ACCOUNTS, 133, 5708, (2014)

First author: Miro, Pere, Uranyl-Peroxide Nanocapsules in Aqueous Solution: Force Field Development and First Applications,
JOURNAL OF PHYSICAL CHEMISTRY C, 118, 24730, (2014)

First author: Wang, Guanjun, Identification of an iridium-containing compound with a formal oxidation state of IX,
NATURE, 514, 475, (2014)

First author: Raggi, G., Relativistic DFT calculations of magnetic moments of pristine and thiolated Mn@Au-x (x=6, 12),
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 21506, (2014)

First author: Caramori, Giovanni F., Ruthenium(II) complexes of N-heterocyclic carbenes derived from imidazolium-linked cyclophanes,
DALTON TRANSACTIONS, 43, 14710, (2014)

First author: Linares-Flores, C., Reactivity trends of Fe phthalocyanines confined on graphite electrodes in terms of donor-acceptor intermolecular hardness: Linear versus volcano correlations,
CHEMICAL PHYSICS LETTERS, 614, 176, (2014)

First author: Vonci, Michele, Modular Molecules: Site-Selective Metal Substitution, Photoreduction, and Chirality in Polyoxometalate Hybrids,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 14102, (2014)

First author: Daday, Csaba, Wavefunction in Density Functional Theory Embedding for Excited States: Which Wavefunctions, which Densities?,
CHEMPHYSCHEM, 15, 3205, (2014)

First author: Abreu, Marissa Baddick, Does the 18-Electron Rule Apply to CrSi12?,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 3492, (2014)

First author: Petrov, Pavel A., Synthesis, molecular and electronic structures of a paramagnetic trimetallic cluster containing an unusual Mo-3(mu(3)-Se)(2)(mu-Se)(3) core,
POLYHEDRON, 81, 6, (2014)

First author: Wu, Ren-Ming, Theoretical investigations on electronic and charge transport properties of novel organic semiconductors – Triisopropylsilylethynyl(TIPS)-functionalized anthradifuran and anthradithiophene derivatives,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1046, 107, (2014)

First author: Rabilloud, Franck, Description of plasmon-like band in silver clusters: The importance of the long-range Hartree-Fock exchange in time-dependent density-functional theory simulations,
JOURNAL OF CHEMICAL PHYSICS, 141, 107, (2014)

First author: Brandenburg, Jan Gerit, Crystal Packing Induced-Carbon-Carbon Double-Triple Bond Isomerization in a Zirconocene Complex,
ORGANOMETALLICS, 33, 5358, (2014)

First author: Moustafa, Mohamed E., Carbon Hydrogen versus Nitrogen Oxygen Bond Activation in Reactions of N-Oxide Derivatives of 2,2 ‘-Bipyridine and 1,10-Phenanthroline with a Dimethylplatinum(II) Complex,
ORGANOMETALLICS, 33, 5402, (2014)

First author: Adams, Richard D., Facile C-H Bond Formation by Reductive Elimination at a Dinuclear Metal Site,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 53, 11006, (2014)

First author: Goure, Eric, Cis/Trans Isomerizations in Diiron Complexes Involving Aniline or Anilide Ligands,
INORGANIC CHEMISTRY, 53, 10060, (2014)

First author: Jarzembska, Katarzyna N., Shedding Light on the Photochemistry of Coinage-Metal Phosphorescent Materials: A Time-Resolved Laue Diffraction Study of an Ag-I-Cu-I Tetranuclear Complex,
INORGANIC CHEMISTRY, 53, 10594, (2014)

First author: Le Gac, Stephane, A Pentanuclear Lead(II) Complex Based on a Strapped Porphyrin with Three Different Coordination Modes,
INORGANIC CHEMISTRY, 53, 10660, (2014)

First author: Li, Peng, Water O-H Bond Activation by Gas-Phase Plutonium Atoms: Reaction Mechanisms and Ab Initio Molecular Dynamics Study,
CHEMPHYSCHEM, 15, 3078, (2014)

First author: Chulhai, Dhabih V., Simulating Surface-Enhanced Raman Optical Activity Using Atomistic Electrodynamics-Quantum Mechanical Models,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 9069, (2014)

First author: Brzhezinskaya, Maria, Electronic structure of hydrogenated carbon nanotubes studied by core level spectroscopy,
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 196, 99, (2014)

First author: Wang, En-liang, Electron Momentum Spectroscopy of Valence Orbitals of n-Propyl Iodide: Spin-Orbit Coupling Effect and Intramolecular Orbital Interaction,
CHINESE JOURNAL OF CHEMICAL PHYSICS, 27, 503, (2014)

First author: Garino, Claudio, Determination of the electronic and structural configuration of coordination compounds by synchrotron-radiation techniques,
COORDINATION CHEMISTRY REVIEWS, 277, 130, (2014)

First author: Cong, Xing-Shun, Isolation and Identification of 3-Ethyl-8-methyl-2,3-dihydro-1H-cyclopenta[a]chrysene from Shengli Lignite,
ENERGY & FUELS, 28, 6694, (2014)

First author: Xu, Zhenggang, Computational study of the cycloaddition reactivity of the osmium silylyne,
INORGANICA CHIMICA ACTA, 422, 40, (2014)

First author: Li, Peng, Reaction of Np atom with H2O in the gas phase: reaction mechanisms and ab initio molecular dynamics study,
JOURNAL OF MOLECULAR MODELING, 20, 40, (2014)

First author: Perrin, Mickael L., Large negative differential conductance in single-molecule break junctions,
NATURE NANOTECHNOLOGY, 9, 830, (2014)

First author: Chen, Wei-Chao, Assembly of Keggin-/Dawson-type Polyoxotungstate Clusters with Different Metal Units and SeO32- Heteroanion Templates,
CRYSTAL GROWTH & DESIGN, 14, 5099, (2014)

First author: da Silva, G. B., Triply differential (e, 2e) studies of phenol,
JOURNAL OF CHEMICAL PHYSICS, 141, 5099, (2014)

First author: Hu, Zhongwei, Simulation of resonance hyper-Rayleigh scattering of molecules and metal clusters using a time-dependent density functional theory approach,
JOURNAL OF CHEMICAL PHYSICS, 141, 5099, (2014)

First author: Liao, Meng-Sheng, Theoretical Comparative Study of Oxygen Adsorption on Neutral and Anionic Ag-n and Au-n Clusters (n=2-25),
JOURNAL OF PHYSICAL CHEMISTRY C, 118, 21911, (2014)

First author: Horbatenko, Yevhen, Reaction Mechanisms for the Formation of Mono- And Dipropylene Glycol from the Propylene Oxide Hydrolysis over ZSM-5 Zeolite,
JOURNAL OF PHYSICAL CHEMISTRY C, 118, 21952, (2014)

First author: Peric, Marko, DFT investigation of the influence of Jahn-Teller distortion on the aromaticity in square-planar arsenic and antimony clusters,
POLYHEDRON, 80, 69, (2014)

First author: Chong, Daesung, One-Electron Oxidation of ReCp(CO)(2)L (L = PPh3, eta(2)-2-Butene, eta-Diphenylacetylene): Electrochemical, Spectroscopic, and Computational Studies of the Electronic Properties and Dimerization Tendencies of 17-Electron Rhenium Complexes,
ORGANOMETALLICS, 33, 4706, (2014)

First author: Bubrin, Martina, Structure and Spectroelectrochennical Response of Arene-Ruthenium and Arene-Osmium Complexes with Potentially Hemilabile Noninnocent Ligands,
ORGANOMETALLICS, 33, 4973, (2014)

First author: In-noi, Orrasa, Electrochemical, Spectroscopic, and Computational Study of Bis(mu-methylthiolato)diironhexacarbonyl: Homoassociative Stabilization of the Dianion and a Chemically Reversible Reduction/Reoxidation Cycle,
ORGANOMETALLICS, 33, 5009, (2014)

First author: Bruna, Sonia, New insights into the chemistry of di- and trimetallic iron dithiolene derivatives. Structural, Mossbauer, magnetic, electrochemical and theoretical studies,
DALTON TRANSACTIONS, 43, 13187, (2014)

First author: Painter, Phillip P., Facilitating the Cope Rearrangement by Partial Protonation: Implications for Synthesis and Biosynthesis,
ORGANIC LETTERS, 16, 4818, (2014)

First author: Gutierrez-Gonzalez, Israel, Structural and electronic properties of the P3HT-PCBM dimer: A theoretical Study,
CHEMICAL PHYSICS LETTERS, 612, 234, (2014)

First author: Popov, Ivan A., Complexes between Planar Boron Clusters and Transition Metals: A Photoelectron Spectroscopy and Ab Initio Study of CoB12- and RhB12-,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 8098, (2014)

First author: Lee, Choongkeun, Theoretical Investigation of Water Oxidation Processes on Small MnxTi2-xO4 (x=0-2) Complexes,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 8204, (2014)

First author: Biltek, Scott R., Isolation and Structural Characterization of a Silver-Platinum Nanocluster, Ag4Pt2(DMSA)(4),
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 8314, (2014)

First author: Smith, Jordan C., Boron Substitution in Aluminum Cluster Anions: Magic Clusters and Reactivity with Oxygen,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 8485, (2014)

First author: Boubnov, Alexey, Selective Catalytic Reduction of NO Over Fe-ZSM-5: Mechanistic Insights by Operando HERFD-XANES and Valence-to-Core X-ray Emission Spectroscopy,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 13006, (2014)

First author: Wu, Qun-Yan, Theoretical Investigation on Multiple Bonds in Terminal Actinide Nitride Complexes,
INORGANIC CHEMISTRY, 53, 9607, (2014)

First author: Ciancaleoni, Gianluca, When the Tolman Electronic Parameter Fails: A Comparative DFT and Charge Displacement Study of [(L)Ni(CO)(3)](0/-) and [(L)Au(CO)(0/+),
INORGANIC CHEMISTRY, 53, 9907, (2014)

First author: Jahangir, Sajid, Absolute configuration of 1,5-diazepin-2-ones: A critical test case for density functional theory,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1044, 15, (2014)

First author: Tefera, Anteneh G., Optimal packing size of non-ligated CdSe nanoclusters for microstructure synthesis,
JOURNAL OF APPLIED PHYSICS, 116, 15, (2014)

First author: Mahmoodinia, Mehdi, Structural and electronic properties of the Pt-n-PAH complex (n=1, 2) from density functional calculations,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 18586, (2014)

First author: Catalano, Jaclyn, Pb-207 and Sn-119 Solid-State NMR and Relativistic Density Functional Theory Studies of the Historic Pigment Lead-Tin Yellow Type I and Its Reactivity in Oil Paintings,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 7952, (2014)

First author: Le, Hung M., Nanostructures of C-60-Metal-Graphene (Metal = Ti, Cr, Mn, Fe, or Ni): A Spin-Polarized Density Functional Theory Study,
JOURNAL OF PHYSICAL CHEMISTRY C, 118, 21057, (2014)

First author: Calandrini, Vania, Structural Biology of Cisplatin Complexes with Cellular Targets: The Adduct with Human Copper Chaperone Atox1 in Aqueous Solution,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 11719, (2014)

First author: Dolega, Anna, Synthesis and characterization of mononuclear Zn(II), Co(II) and Ni(II) complexes containing a sterically demanding silanethiolate ligand derived from tris(2,6-diisopropylphenoxy)silanethiol,
DALTON TRANSACTIONS, 43, 12766, (2014)

First author: Fernandez Villanueva, Estefania, On the existence and characteristics of pi-beryllium bonds,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 17531, (2014)

First author: Vosmeer, C. Ruben, A comparison between QM/MM and QM/QM based fitting of condensed-phase atomic polarizabilities,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 17857, (2014)

First author: Zhu, Bo, Bonding interactions between sulfur dioxide (SO2) and mono-ruthenium(ii)-substituted Keggin-type polyoxometalates: electronic structures of ruthenium-SO2 adducts,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 18017, (2014)

First author: Cheng, Lan, Analytic Energy Derivatives in Relativistic Quantum Chemistry,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 114, 1108, (2014)

First author: Cordova-Mateo, Esther, Electroactive polymers for the detection of morphine,
JOURNAL OF POLYMER RESEARCH, 21, 1108, (2014)

First author: Dannenhoffer, Adam, Dimerization of cobalt-substituted Keggin phosphotungstate, [PW11O39Co(X)](5-), in nonpolar solvents,
JOURNAL OF COORDINATION CHEMISTRY, 67, 2830, (2014)

First author: Migal, Yu. F., Interaction of silicate additives and iron surface,
JOURNAL OF FRICTION AND WEAR, 35, 414, (2014)

First author: Nicu, Valentin Paul, On the Complementarity of ECD and VCD Techniques,
CHIRALITY, 26, 525, (2014)

First author: Wolters, Lando P., New Concepts for Designing d(10)-M(L)(n) Catalysts: d Regime, s Regime and Intrinsic Bite-Angle Flexibility,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 11370, (2014)

First author: de Silva, Piotr, Simultaneous Visualization of Covalent and Noncovalent Interactions Using Regions of Density Overlap,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 3745, (2014)

First author: Rampino, Sergio, Full Parallel Implementation of an All-Electron Four-Component Dirac Kohn Sham Program,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 3766, (2014)

First author: Blachly, Patrick G., Use of Broken-Symmetry Density Functional Theory To Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 3871, (2014)

First author: Liu, Ling, The relationship between intermolecular interactions and charge transport properties of trifluoromethylated polycyclic aromatic hydrocarbons,
ORGANIC ELECTRONICS, 15, 1896, (2014)

First author: Martin, David P., Exploring the Influence of the Protein Environment on Metal-Binding Pharmacophores,
JOURNAL OF MEDICINAL CHEMISTRY, 57, 7126, (2014)

First author: Climent, Claudia, Optical Properties of 4-Bromobenzaldehyde Derivatives in Chloroform Solution,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 6914, (2014)

First author: Pushkar, Yulia, Spectroscopic Analysis of Catalytic Water Oxidation by [Ru-II(bpy)(tpy)H2O)(2+) Suggests That Ru-V=O Is Not a Rate-Limiting Intermediate,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 11938, (2014)

First author: Sartorel, Andrea, Oxygenation by Ruthenium Monosubstituted Polyoxotungstates in Aqueous Solution: Experimental and Computational Dissection of a Ru(III)-Ru(V) Catalytic Cycle,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 10932, (2014)

First author: Marchione, Demian, The Chemical Bond in Gold(I) Complexes with N-Heterocyclic Carbenes,
ORGANOMETALLICS, 33, 4200, (2014)

First author: Jacobsen, Heiko, The Local Kinetic Energy Profile of an Inverted Carbon-Carbon Bond Reveals and Refines its Charge-Shift Character,
CHEMPHYSCHEM, 15, 2522, (2014)

First author: Shi, Guosheng, Orbital Effect-Induced Anomalous Anion-p Interactions between Electron-Rich Aromatic Hydrocarbons and Fluoride,
CHEMPHYSCHEM, 15, 2588, (2014)

First author: Calandrini, Vania, Platination of the copper transporter ATP7A involved in anticancer drug resistance,
DALTON TRANSACTIONS, 43, 12085, (2014)

First author: Ording-Wenker, Erica C. M., Thermodynamics of the Cu-II mu-Thiolate and Cu-I Disulfide Equilibrium: A Combined Experimental and Theoretical Study,
INORGANIC CHEMISTRY, 53, 8494, (2014)

First author: Gendron, Frederic, Magnetic Resonance Properties of Actinyl Carbonate Complexes and Plutonyl(VI)-tris-nitrate,
INORGANIC CHEMISTRY, 53, 8577, (2014)

First author: Fernandez, Israel, Ene-ene-yne Reactions: Activation Strain Analysis and the Role of Aromaticity,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 10791, (2014)

First author: Siodla, Tomasz, Toward a Physical Interpretation of Substituent Effects: The Case of Fluorine and Trifluoromethyl Groups,
JOURNAL OF ORGANIC CHEMISTRY, 79, 7321, (2014)

First author: Jacquot, Lea, Multiple One-Electron Transfers in Bipyridine Complexes of Bis(phospholyl) Thulium,
ORGANOMETALLICS, 33, 4100, (2014)

First author: Azpiroz, Jon M., DFT/TDDFT Study of the Adsorption of N3 and N719 Dyes on ZnO(10(1)over-bar0) Surfaces,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 5885, (2014)

First author: Jang, Eun Sil, Copper(II) Anilides in sp(3) C-H Amination,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 10930, (2014)

First author: Zhekova, Hristina R., A Perspective on the Relative Merits of Time-Dependent and Time-Independent Density Functional Theory in Studies of the Electron Spectra Due to Transition Metal Complexes. An Illustration Through Applications to Copper Tetrachloride and Plastocyanin,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 114, 1019, (2014)

First author: Donzello, Maria Pia, Tetra-2,3-pyrazinoporphyrazines with Externally Appended Pyridine Rings. 15. Effects of the Pyridyl Substituents and Fused Exocyclic Rings on the UV-Visible Spectroscopic Properties of Mg(II)-Porphyrazines: A Combined Experimental and DFT/TDDFT Study,
INORGANIC CHEMISTRY, 53, 8009, (2014)

First author: Liu, Yifei, Diarylethene-Containing Carbon-Rich Ruthenium Organometallics: Tuning of Electrochromism,
INORGANIC CHEMISTRY, 53, 8172, (2014)

First author: Poor Kalhor, Mahboubeh, Reactivity of silica supported zirconium hydride towards N2O and CO2 probe molecules: a computational point of view,
NEW JOURNAL OF CHEMISTRY, 38, 3717, (2014)

First author: Moustafa, Mohamed E., Photoswitchable organoplatinum complexes containing an azobenzene derivative of 3,6-di(2-pyridyl)pyridazine,
CANADIAN JOURNAL OF CHEMISTRY, 92, 706, (2014)

First author: Kravtsova, Antonina N., Atomic and electronic structure of free niobium nanoclusters: Simulation of the M-4,M-5-XANES spectrum of Nb-13(+),
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 195, 189, (2014)

First author: Kondinski, Aleksandar, How Counterions Affect the Solution Structure of Polyoxoaurates: Insights from UV/Vis Spectral Simulations and Electrospray Mass Spectrometry,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 195, 3771, (2014)

First author: Makhoul, Rim, Synthesis and Properties of a Mixed-Valence Compound with Single-Step Tunneling and Multiple-Step Hopping Behavior,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 195, 3899, (2014)

First author: Mousavi, Masoumeh, Deformation density and energy decomposition to describe interactions between (eta(5)-C5H5)M and highly reactive molecules C4H4 and (C3H3)(-),
JOURNAL OF MOLECULAR MODELING, 20, 3899, (2014)

First author: Poater, Jordi, Aromaticity and Magnetic Properties of 1-and 2-Indenones and Their Aza Derivatives,
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 20, 5370, (2014)

First author: Deb, A. K. Singha, Nano Cavity Induced Isotope Separation of Zinc: Density Functional Theoretical Modeling,
JOURNAL OF CHEMICAL AND ENGINEERING DATA, 59, 2472, (2014)

First author: Zhekova, Hristina, Applications of Time Dependent and Time Independent Density Functional Theory to the First pi to pi* Transition in Cyanine Dyes,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 3299, (2014)

First author: Chakraborty, Prateeti, Combined Experimental and Theoretical Investigation of Ligand and Anion Controlled Complex Formation with Unprecedented Structural Features and Photoluminescence Properties of Zinc(II) Complexes,
CRYSTAL GROWTH & DESIGN, 14, 4111, (2014)

First author: Tehrani, Zahra Aliakbar, Watson-Crick versus imidazopyridopyrimidine base pairs: theoretical study on differences in stability and hydrogen bonding strength,
STRUCTURAL CHEMISTRY, 25, 1271, (2014)

First author: Ronca, Enrico, Effect of Sensitizer Structure and TiO2 Protonation on Charge Generation in Dye-Sensitized Solar Cells,
JOURNAL OF PHYSICAL CHEMISTRY C, 118, 16927, (2014)

First author: Ronca, Enrico, Time-Dependent Density Functional Theory Modeling of Spin-Orbit Coupling in Ruthenium and Osmium Solar Cell Sensitizers,
JOURNAL OF PHYSICAL CHEMISTRY C, 118, 17067, (2014)

First author: Bloch, Eric D., Reversible CO Binding Enables Tunable CO/H-2 and CO/N-2 Separations in Metal-Organic Frameworks with Exposed Divalent Metal Cations,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 10752, (2014)

First author: Gao, Yang, Structural and electronic properties of uranium-encapsulated Au-14 cage,
SCIENTIFIC REPORTS, 4, 10752, (2014)

First author: Fronzoni, Giovanna, Vibrationally resolved high-resolution NEXAFS and XPS spectra of phenanthrene and coronene,
JOURNAL OF CHEMICAL PHYSICS, 141, 10752, (2014)

First author: Kevorkyants, Ruslan, FDE-vdW: A van der Waals inclusive subsystem density-functional theory,
JOURNAL OF CHEMICAL PHYSICS, 141, 10752, (2014)

First author: Guerra, Celia Fonseca, Rationalizing the Structural Variability of the Exocyclic Amino Groups in Nucleobases and Their Metal Complexes: Cytosine and Adenine,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 9494, (2014)

First author: Monti, Adriano, In-Silico Design of a Donor-Antenna-Acceptor Supramolecular Complex for Photoinduced Charge Separation,
JOURNAL OF PHYSICAL CHEMISTRY C, 118, 15600, (2014)

First author: Mudedla, S. K., Computational Study on the Interaction of Modified Nucleobases with Graphene and Doped Graphenes,
JOURNAL OF PHYSICAL CHEMISTRY C, 118, 16165, (2014)

First author: Savic, Aleksandar, Synthesis, characterization and cytotoxic activity of novel platinum(II) iodido complexes,
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 82, 372, (2014)

First author: Junold, Konstantin, The Donor-Stabilized Silylene Bis[N,N ‘-diisopropylbenzamidinato(-)] silicon(II): Synthesis, Electronic Structure, and Reactivity,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 9319, (2014)

First author: Earl, Lyndsey D., Tuning the Extended Structure and Electronic Properties of Gold(I) Thienyl Pyrazolates,
INORGANIC CHEMISTRY, 53, 7106, (2014)

First author: Pallares, Ivan G., Spectral and Electronic Properties of Nitrosylcobalamin,
INORGANIC CHEMISTRY, 53, 7676, (2014)

First author: Chang, Yu-Chang, Alkyl(quinolin-8-yl)phosphine Oxides as Hemilabile Preligands for Palladium-Catalyzed Reactions,
ORGANOMETALLICS, 33, 3523, (2014)

First author: Li Qian, Theoretical Studies on the Carrier Transport Properties of Halogen, Cyan Group and N-atom Modified Tetrathiafulvalene Derivatives,
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 35, 1471, (2014)

First author: Izarova, Natalya V., The Mixed Gold-Palladium Polyoxo-Noble-Metalate [(NaAu4Pd8O8)-Pd-III-O-II(AsO4)(8)](11-),
CHEMISTRY-A EUROPEAN JOURNAL, 20, 8556, (2014)

First author: Noodleman, Louis, Linking Chemical Electron Proton Transfer to Proton Pumping in Cytochrome c Oxidase: Broken-Symmetry DFT Exploration of Intermediates along the Catalytic Reaction Pathway of the Iron-Copper Dinuclear Complex,
INORGANIC CHEMISTRY, 53, 6458, (2014)

First author: Hermann, Markus, Reaction Mechanisms of Small-Molecule Activation by Amidoditetrylynes R2N-EE-NR2 (E = Si, Ge, Sn),
INORGANIC CHEMISTRY, 53, 6482, (2014)

First author: Herve, Alexandre, U-CN versus Ce-NC Coordination in Trivalent Complexes Derived from M[N(SiMe3)(2)](3) (M = Ce, U),
INORGANIC CHEMISTRY, 53, 6995, (2014)

First author: Yun, Lin, Synthesis and Reactivity Studies of a Tin(II) Corrole Complex,
INORGANIC CHEMISTRY, 53, 7047, (2014)

First author: Steffen, Andreas, Fluorescence in Rhoda- and Iridacyclopentadienes Neglecting the Spin-Orbit Coupling of the Heavy Atom: The Ligand Dominates,
INORGANIC CHEMISTRY, 53, 7055, (2014)

First author: Weymuth, Thomas, Inverse Quantum Chemistry: Concepts and Strategies for Rational Compound Design,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 114, 823, (2014)

First author: Weymuth, Thomas, Gradient-Driven Molecule Construction: An Inverse Approach Applied to the Design of Small- Molecule Fixating Catalysts,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 114, 838, (2014)

First author: Liu, Hongguang, Adjusting the Local Arrangement of pi-Stacked Oligothiophenes through Hydrogen Bonds: A Viable Route to Promote Charge Transfer,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 2320, (2014)

First author: Fihey, Arnaud, Density Functional Theory Study of the Conformation and Optical Properties of Hybrid Au-n-Dithienylethene Systems (n=3, 19, 25),
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 4695, (2014)

First author: Heshmat, Mojgan, The Importance of Large-Amplitude Motions for the Interpretation of Mid-Infrared Vibrational Absorption and Circular Dichroism Spectra: 6,6 ‘-Dibromo-[1,1 ‘-binaphthalene]-2,2 ‘-diol in Dimethyl Sulfoxide,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 4766, (2014)

First author: Batiste, Laurent, Coinage-Metal Mediated Ring Opening of cis-1,2-Dimethoxycyclopropane: Trends from the Gold, Copper, and Silver Fischer Carbene Bond Strength,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 9296, (2014)

First author: Morales-Verdejo, Cesar, Novel mono- and heterobimetallic chromium-nickel s-indacene complexes: synthesis, characterization, and DFT studies,
CANADIAN JOURNAL OF CHEMISTRY, 92, 677, (2014)

First author: Holzmann, Nicole, Bonding Situation in Dimeric Group 15 Complexes [(NHC)(2)(E-2)] (E = N-Bi),
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION A-A JOURNAL OF PHYSICAL SCIENCES, 69, 385, (2014)

First author: Galembeck, Sergio E., Effects of the protonation state in the interaction of an HIV-1 reverse transcriptase (RT) amino acid, Lys101, and a non nucleoside RT inhibitor, GW420867X,
JOURNAL OF MOLECULAR MODELING, 20, 385, (2014)

First author: Swasey, Steven M., Chiral Electronic Transitions in Fluorescent Silver Clusters Stabilized by DNA,
ACS NANO, 8, 6883, (2014)

First author: La Pierre, Henry S., Synthesis and Characterization of a Uranium(II) Monoarene Complex Supported by delta Backbonding,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 53, 7158, (2014)

First author: Faucher, Alexandra, Feasibility of arsenic and antimony NMR spectroscopy in solids: An investigation of some group 15 compounds,
SOLID STATE NUCLEAR MAGNETIC RESONANCE, 61-62, 54, (2014)

First author: Freitag, Roxanne, X-Ray Diffraction and DFT Calculation Elucidation of the Jahn-Teller Effect Observed in Mn(dibenzoylmethanato)(3),
JOURNAL OF CHEMICAL CRYSTALLOGRAPHY, 44, 352, (2014)

First author: Jacob, Christoph R., Subsystem density-functional theory,
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4, 325, (2014)

First author: Pantazis, Dimitrios A., All-electron basis sets for heavy elements,
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4, 363, (2014)

First author: Nithya, R., Charge transport and optical properties of cross-conjugated organic molecules: A theoretical study,
ORGANIC ELECTRONICS, 15, 1607, (2014)

First author: Safa, Muhieddine, Chelating imidazole ligands promote oxidative addition in dimethylplatinum(II) complexes,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 761, 42, (2014)

First author: Thirumoorthi, Ramalingam, Experimental and computational investigations of arsenic(III) and phosphorus(III) complexes of bis(diphenylthiophosphinoyl) methanediide,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 761, 93, (2014)

First author: Kauch, Malgorzata, What Factors Influence the Metal-Proton Spin-Spin Coupling Constants in Mercury- and Cadmium-Substutited Rubredoxin?,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 4471, (2014)

First author: Kanoun, Mohammed Benali, Quantifying the Impact of Relativity and of Dispersion Interactions on the Activation of Molecular Oxygen Promoted by Noble Metal Nanoparticles,
JOURNAL OF PHYSICAL CHEMISTRY C, 118, 13707, (2014)

First author: Turek, Jan, Palladium(II) Complexes of 1,2,4-Triazole-Based N-Heterocyclic Carbenes: Synthesis, Structure, and Catalytic Activity,
ORGANOMETALLICS, 33, 3108, (2014)

First author: Jimenez-Izal, Elisa, Doped Aluminum Cluster Anions: Size Matters,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 4309, (2014)

First author: Passarello, Marco, Importance of C*-H Based Modes and Large Amplitude Motion Effects in Vibrational Circular Dichroism Spectra: The Case of the Chiral Adduct of Dimethyl Fumarate and Anthracene,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 4339, (2014)

First author: Li, Peng, Gas- Phase Water Activation by Th Atom: Reaction Mechanisms and Topological Analysis,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 114, 760, (2014)

First author: Tanaka, Mie, Electronic Structures of Platinum(II) Complexes with 2-Arylpyridine and 1,3-Diketonate Ligands: A Relativistic Density Functional Study on Photoexcitation and Phosphorescent Properties,
JOURNAL OF PHYSICAL CHEMISTRY C, 118, 12443, (2014)

First author: Berkefeld, Andre, Silicon alpha-Effect: A Systematic Experimental and Computational Study of the Hydrolysis of C-alpha- and C-gamma-Functionalized Alkoxytriorganylsilanes of the Formula Type ROSiMe2(CH2)(n)X (R = Me, Et; n=1, 3; X = Functional Group),
ORGANOMETALLICS, 33, 2721, (2014)

First author: Marcos, Enrique, Effect of the Meso-Substituent in the Huckel-to-Mobius Topological Switches,
JOURNAL OF ORGANIC CHEMISTRY, 79, 5036, (2014)

First author: Janssen, Guido V., Diastereoselective One-Pot Synthesis of Tetrafunctionalized 2-Imidazolines,
JOURNAL OF ORGANIC CHEMISTRY, 79, 5219, (2014)

First author: Hayashi, Sachio, Theoretical Investigation on the Optical Properties of Diphosphine-protected Au-8 Cluster Complexes,
CHEMISTRY LETTERS, 43, 880, (2014)

First author: Gorczak, Natalie, Different Mechanisms for Hole and Electron Transfer along Identical Molecular Bridges: The Importance of the Initial State Delocalization,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 3891, (2014)

First author: Lobello, Maria Grazia, Design of Ru(II) sensitizers endowed by three anchoring units for adsorption mode and light harvesting optimization,
THIN SOLID FILMS, 560, 86, (2014)

First author: Hernandez, Dayan Paez, Magnetic properties of a fourfold degenerate state: Np4+ ion diluted in Cs2ZrCl6 crystal,
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 194, 74, (2014)

First author: Elkechai, Aziz, Redox properties of biscyclopentadienyl uranium(V) imido-halide complexes: a relativistic DFT study,
JOURNAL OF MOLECULAR MODELING, 20, 74, (2014)

First author: Jimenez-Izal, Elisa, CdS nanoclusters doped with divalent atoms,
JOURNAL OF MOLECULAR MODELING, 20, 74, (2014)

First author: Yao, Jun, Structural/electronic properties and reaction energies of a series of mono- and bis-uranyl dihalides equatorially coordinated by N/O ligands,
JOURNAL OF MOLECULAR MODELING, 20, 74, (2014)

First author: Parafiniuk, Monika, On the origin of internal rotation in ammonia borane,
JOURNAL OF MOLECULAR MODELING, 20, 74, (2014)

First author: Pandey, Krishna K., Relevance of Dispersion Interactions in the Germylidyne and Stannylidyne Complexes of Manganese: Structure and Bonding-Energy Analysis,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 20, 2916, (2014)

First author: Soman, Rahul, Intermolecular Interactions in Fluorinated Tetraarylporphyrins: An Experimental and Theoretical Study,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 20, 2653, (2014)

First author: Ramos, Pablo, Quantifying Environmental Effects on the Decay of Hole Transfer Couplings in Biosystems,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 2546, (2014)

First author: Allan, David R., High-pressure studies of palladium and platinum thioether macrocyclic dihalide complexes,
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS, 70, 469, (2014)

First author: Frenking, Gernot, Dative Bonds in Main-Group Compounds: A Case for More Arrows!,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 53, 6040, (2014)

First author: Georgieva, I., Lanthanide and transition metal complexes of bioactive coumarins: Molecular modeling and spectroscopic studies,
JOURNAL OF INORGANIC BIOCHEMISTRY, 135, 100, (2014)

First author: Nithya, R., Structural, optical, and charge transport properties of cyclopentadithiophene derivatives: a theoretical study,
STRUCTURAL CHEMISTRY, 25, 715, (2014)

First author: Liu, Z., The nature of the P-P bond in carbene-stabilized diphosphorus complex,
STRUCTURAL CHEMISTRY, 25, 793, (2014)

First author: Poltev, Valeri, The Role of Molecular Structure of Sugar-Phosphate Backbone and Nucleic Acid Bases in the Formation of Single-Stranded and Double-Stranded DNA Structures,
BIOPOLYMERS, 101, 640, (2014)

First author: Ram, Jokhan, Equilibrium theory of molecular fluids: Structure and freezing transitions,
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 538, 121, (2014)

First author: Raupach, Marc, Quantitative Investigation of Bonding Characteristics in Ternary Zintl Anions: Charge and Energy Analysis of [Sn2E215(ZnPh)](-) (E-15 = Sb, Bi) and [Sn2Sb5(ZnPh)(2)](3-),
JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 1045, (2014)

First author: Kulasekera, Erandi, DFT Calculation of Static First Hyperpolarizabilities and Linear Optical Properties of Metal Alkynyl Complexes,
ORGANOMETALLICS, 33, 2434, (2014)

First author: Wahlicht, Sven, 7-Azaindol-1-yl(organo)silanes and Their PdCl2 Complexes: Pd-Capped Tetrahedral Silicon Coordination Spheres and Paddlewheels with a Pd-Si Axis,
ORGANOMETALLICS, 33, 2479, (2014)

First author: Burgun, Alexandre, Hexatriynediyl Chain Spanning Two Cp*(dppe)M Termini (M = Fe, Ru): Evidence for the Dependence of Electronic and Magnetic Couplings on the Relative Orientation of the Termini,
ORGANOMETALLICS, 33, 2613, (2014)

First author: Gourlaouen, Christophe, NIR Dual Luminescence from an Extended Porphyrin. Spectroscopy, Photophysics and Theory,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 3616, (2014)

First author: Ahmed, Marawan, Structures of Cycloserine and 2-Oxazolidinone Probed by X-ray Photoelectron Spectroscopy: Theory and Experiment,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 3645, (2014)

First author: Kratochvilova, Irena, Theoretical and Experimental Study of Charge Transfer through DNA: Impact of Mercury Mediated T-Hg-T Base Pair,
JOURNAL OF PHYSICAL CHEMISTRY B, 118, 5374, (2014)

First author: Landman, Marile, Conformation analysis of triphenylphosphine in trans and cis triphenylphosphine-substituted Fischer carbene complexes,
JOURNAL OF MOLECULAR STRUCTURE, 1065, 29, (2014)

First author: Padial, Joan Simo, Stabilisation of 2,6-Diarylpyridinium Cation by Through- Space Polar- p Interactions,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 6268, (2014)

First author: Yamashita, Masataka, Synthesis and Solid-State Structures of a TetrathiafulvaleneConjugated Bistetracene,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 6309, (2014)

First author: Krykunov, Mykhaylo, Introducing constricted variational density functional theory in its relaxed self-consistent formulation (RSCF-CV-DFT) as an alternative to adiabatic time dependent density functional theory for studies of charge transfer transitions,
JOURNAL OF CHEMICAL PHYSICS, 140, 6309, (2014)

First author: Mirtschink, Andre, Energy density functionals from the strong-coupling limit applied to the anions of the He isoelectronic series,
JOURNAL OF CHEMICAL PHYSICS, 140, 6309, (2014)

First author: Xiong, Ruichang, An Improvement to COSMO-SAC for Predicting Thermodynamic Properties,
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 53, 8265, (2014)

First author: Caramori, Giovanni F., Ruthenophanes: Evaluating Cation-pi Interactions in [Ru(eta(6)-C16H12R4)(NH3)(3)](2+/3+) Complexes. A Computational Insight,
ORGANOMETALLICS, 33, 2301, (2014)

First author: Zaiter, Abdellah, Selectivity of Azine Ligands Toward Lanthanide(III)/Actinide(III) Differentiation: A Relativistic DFT Based Rationalization,
INORGANIC CHEMISTRY, 53, 4687, (2014)

First author: Yuen, Wai Kong, Ground-state electronic properties of LiH calculated from the “Bounce” version of quantum Monte Carlo,
JOURNAL OF COMPUTATIONAL SCIENCE, 5, 542, (2014)

First author: Lazzarini, Irene C., Magnetic Study of a Pentanuclear {(Co2Co3II)-Co-III} Cluster with a Bent {Co-3(II)} Motif,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 5, 2561, (2014)

First author: Xu, Huan, Molecular Packing-Induced Transition between Ambipolar and Unipolar Behavior in Dithiophene-4,9-dione-Containing Organic Semiconductors,
ADVANCED FUNCTIONAL MATERIALS, 24, 2907, (2014)

First author: Franchini, Mirko, Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 1994, (2014)

First author: Romanov, Alexander S., Triple-decker complex CpCo(mu-C3B2Me5) Rh(C2H4)(2): Synthesis, structure and bonding,
INORGANICA CHIMICA ACTA, 415, 120, (2014)

First author: Giordanino, Filippo, Interaction of NH3 with Cu-SSZ-13 Catalyst: A Complementary FTIR, XANES, and XES Study,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 1552, (2014)

First author: Dognon, Jean-Pierre, Theoretical insights into the chemical bonding in actinide complexes,
COORDINATION CHEMISTRY REVIEWS, 266, 110, (2014)

First author: de Silva, Piotr, Atomic shell structure from the Single-Exponential Decay Detector,
JOURNAL OF CHEMICAL PHYSICS, 140, 110, (2014)

First author: Khatua, Munmun, Confinement induced binding of noble gas atoms,
JOURNAL OF CHEMICAL PHYSICS, 140, 110, (2014)

First author: Paretzki, Alexa, Correlated Coordination and Redox Activity of a Hemilabile Noninnocent Ligand in Nickel Complexes,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 5414, (2014)

First author: Warren, Mark R., Solid- State Interconversions: Unique 100% Reversible Transformations between the Ground and Metastable States in Single- Crystals of a Series of Nickel( II) Nitro Complexes,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 5468, (2014)

First author: Sheikhshoaie, Iran, Combined experimental and theoretical studies on the X-ray crystal structure, Fr-IR, H-1 NMR, C-13 NMR, UV-Vis spectra, NLO behavior and antimicrobial activity of 2-hydroxyacetophenone benzoylhydrazone,
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 124, 548, (2014)

First author: Blanco-Rodriguez, Ana Maria, Photophysics of Singlet and Triplet Intraligand Excited States in [ReCl(CO)(3)(1-(2-pyridyl)-imidazo[1,5-alpha]pyridine)] Complexes,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 5963, (2014)

First author: Nardis, Sara, Phenyl Derivative of Iron 5,10,15-Tritolylcorrole,
INORGANIC CHEMISTRY, 53, 4215, (2014)

First author: Chambers, Geoffrey M., Ni-I/Ru-II Model for the Ni-L State of the [NiFe]Hydrogenases: Synthesis, Spectroscopy, and Reactivity,
INORGANIC CHEMISTRY, 53, 4243, (2014)

First author: Braunschweig, Holger, Strained ansa Half-Sandwich Complexes of Ruthenium and Osmium and a Non-Iron Metallopolymer by Ring-Opening Polymerization,
ORGANOMETALLICS, 33, 1536, (2014)

First author: Marotta, Gabriele, An Integrated Experimental and Theoretical Approach to the Spectroscopy of Organic-Dye-Sensitized TiO2 Heterointerfaces: Disentangling the Effects of Aggregation, Solvation, and Surface Protonation,
CHEMPHYSCHEM, 15, 1116, (2014)

First author: Castro, Abril C., Exploring the Potential Energy Surface of E2P4 Clusters (E=Group 13 Element): The Quest for Inverse Carbon-Free Sandwiches,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 4583, (2014)

First author: Li, Yan, Are Triphenylamine-Functionalized or Carbazole-Functionalized Iridium Complexes the More Effective Phosphorescent Materials? A Theoretical Perspective,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 4671, (2014)

First author: Abdullaev, F. Kh, Bright solitons in Bose-Einstein condensates with field-induced dipole moments,
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 47, 4671, (2014)

First author: Sampson, Matthew D., Manganese Catalysts with Bulky Bipyridine Ligands for the Electrocatalytic Reduction of Carbon Dioxide: Eliminating Dimerization and Altering Catalysis,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 5460, (2014)

First author: Nagata, Koichi, Syntheses and Structures of Terminal Arylalumylene Complexes,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 53, 3881, (2014)

First author: Lo, Warrick K. C., Five-Coordinate [Pt-II(bipyridine)(2)(phosphine)](n+) Complexes: Long-Lived Intermediates in Ligand Substitution Reactions of [Pt(bipyridine)(2)](2+) with Phosphine Ligands,
INORGANIC CHEMISTRY, 53, 3595, (2014)

First author: Cummins, Christopher C., The Stannylphosphide Anion Reagent Sodium Bis(triphenylstannyl) Phosphide: Synthesis, Structural Characterization, and Reactions with Indium, Tin, and Gold Electrophiles,
INORGANIC CHEMISTRY, 53, 3678, (2014)

First author: Sanyal, Somananda, Functional Corannulene: Diverse Structures, Enhanced Charge Transport, and Tunable Optoelectronic Properties,
CHEMPHYSCHEM, 15, 885, (2014)

First author: Manna, Debashree, Pu@C-24: A New Example Satisfying the 32-Electron Principle,
JOURNAL OF PHYSICAL CHEMISTRY C, 118, 7211, (2014)

First author: Su, Peifeng, Energy Decomposition Scheme Based on the Generalized Kohn-Sham Scheme,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 2531, (2014)

First author: Neff, Julia L., Epitaxial Growth of Pentacene on Alkali Halide Surfaces Studied by Kelvin Probe Force Microscopy,
ACS NANO, 8, 3294, (2014)

First author: Verma, Anuj A., NO oxidation: A probe reaction on Cu-SSZ-13,
JOURNAL OF CATALYSIS, 312, 179, (2014)

First author: Raju, Muralikrishna, Mechanisms of Oriented Attachment of TiO2 Nanocrystals in Vacuum and Humid Environments: Reactive Molecular Dynamics,
NANO LETTERS, 14, 1836, (2014)

First author: Suresh, D., Tunable Fluorophores Based on 2-(N-Arylimino)pyrrolyl Chelates of Diphenylboron: Synthesis, Structure, Photophysical Characterization, and Application in OLEDs,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 4126, (2014)

First author: Turbervill, Robert S. P., Hydropnictination Reactions of Carbodiimides and Isocyanates with Protonated Heptaphosphide and Heptaarsenide Zintl Ions,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2014, 1660, (2014)

First author: Mancini, Daiana T., Tc-99 NMR as a promising technique for structural investigation of biomolecules: theoretical studies on the solvent and thermal effects of phenylbenzothiazole complex,
MAGNETIC RESONANCE IN CHEMISTRY, 52, 129, (2014)

First author: Wang, Haopeng, The viability of aluminum Zintl anion moieties within magnesium-aluminum clusters,
JOURNAL OF CHEMICAL PHYSICS, 140, 129, (2014)

First author: Wiegand, Thomas, Indirect “No-Bond” (PP)-P-31-P-…31 Spin-Spin Couplings in P,P-[3]Ferrocenophanes: Insights from Solid-State NMR Spectroscopy and DFT Calculations,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 2316, (2014)

First author: Garcia-Lastra, J. M., Sharp Lines Due to Cr3+ and Mn2+ Impurities in Insulators: Going Beyond the Usual Tanabe-Sugano Approach,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 2377, (2014)

First author: Hooper, James, Composition and Constitution of Compressed Strontium Polyhydrides,
JOURNAL OF PHYSICAL CHEMISTRY C, 118, 6433, (2014)

First author: Tiferet, Eitan, The Energy Landscape of Uranyl- Peroxide Species,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 3646, (2014)

First author: Monakhov, Kirill Yu., Magnetochemical Complexity of Hexa- and Heptanuclear Wheel Complexes of Late-3d Ions Supported by N, O- Donor PyridylMethanolate Ligands,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 3769, (2014)

First author: Hu, Shao-Wen, Effect of H2O on the hydrolysis of UF6 in the gas phase,
JOURNAL OF MOLECULAR STRUCTURE, 1062, 29, (2014)

First author: Chadha, Preeti, Manganese(II) Alkyl/pi-Allyl Complexes Resistant to Ligand Redistribution,
ORGANOMETALLICS, 33, 1467, (2014)

First author: Johnson, Phillip S., Crystal fields of porphyrins and phthalocyanines from polarization-dependent 2p-to-3d multiplets,
JOURNAL OF CHEMICAL PHYSICS, 140, 1467, (2014)

First author: Tian, Yuan, Speciation and thermodynamic properties of manganese(II) chloride complexes in hydrothermal fluids: In situ XAS study,
GEOCHIMICA ET COSMOCHIMICA ACTA, 129, 77, (2014)

First author: Perekalin, Dmitry S., Synthesis of cyclohexadienyl ruthenium arene complexes by replacement of acetonitrile ligands in [(eta(5)-C6H7)Ru(MeCN)(3)](+),
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 754, 1, (2014)

First author: Goetz, Andreas W., Calculation of nuclear spin-spin coupling constants using frozen density embedding,
JOURNAL OF CHEMICAL PHYSICS, 140, 1, (2014)

First author: Kubas, Adam, Electronic couplings for molecular charge transfer: Benchmarking CDFT, FODFT, and FODFTB against high-level ab initio calculations,
JOURNAL OF CHEMICAL PHYSICS, 140, 1, (2014)

First author: Meng, Wenjing, Empirical and Theoretical Insights into the Structural Features and Host-Guest Chemistry of M8L4 Tube Architectures,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 3972, (2014)

First author: Hall, Gabriel B., Intramolecular Electron Transfer in Bipyridinium Disulfides,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 4012, (2014)

First author: Li, Wei-Li, Strong electron correlation in UO2-: A photoelectron spectroscopy and relativistic quantum chemistry study,
JOURNAL OF CHEMICAL PHYSICS, 140, 4012, (2014)

First author: Sarkar, Uttam K., Plasmon induced and pH controlled semiconductive conformation of 1H-2(phenylazo) imidazole on silver nanoparticles,
JOURNAL OF MOLECULAR STRUCTURE, 1061, 104, (2014)

First author: Saranya, G., A theoretical study on optical and charge transport properties of anthra-[1,2-b:4,3-b ‘:5,6-b ”:8,7-b !”]tetrathiophene molecules,
CHEMICAL PHYSICS, 433, 48, (2014)

First author: Alvarado-Soto, L., Electronic structure and molecular properties of [Re6-x Os (x) Se8Cl6]((4-x)-) (x=0-3) clusters: A study based on time-dependent density functional theory including spin-orbit and solvent effects,
JOURNAL OF STRUCTURAL CHEMISTRY, 55, 363, (2014)

First author: Brindell, Malgorzata, Base-Catalyzed Hydrolysis of a RuII-Chloro-dmso Complex and Its Reactivity towards L-Methionine,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2014, 1333, (2014)

First author: Ali, Sk. Musharaf, Thermodynamical Criteria of the Higher Selectivity of Zirconium Oxycations over Hafnium Oxycations towards Organophosphorus Ligands: Density Functional Theoretical Investigation,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2014, 1533, (2014)

First author: Ciancaleoni, Gianluca, An ab Initio Benchmark and DFT Validation Study on Gold(I)-Catalyzed Hydroamination of Alkynes,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 1021, (2014)

First author: Yu, You, Planar substrate-binding site dictates the specificity of ECF-type nickel/cobalt transporters,
CELL RESEARCH, 24, 267, (2014)

First author: Agnihotri, Neha, Computational studies of charge transfer in organic solar photovoltaic cells: A review,
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY C-PHOTOCHEMISTRY REVIEWS, 18, 18, (2014)

First author: Wei, Yonghuai, Theoretical design of organoimido-substituted hexamolybdates with different electron donors for dye-sensitized solar cells,
DYES AND PIGMENTS, 102, 6, (2014)

First author: Canton, Sophie E., Probing the Anisotropic Distortion of Photoexcited Spin Crossover Complexes with Picosecond X-ray Absorption Spectroscopy,
JOURNAL OF PHYSICAL CHEMISTRY C, 118, 4536, (2014)

First author: Nunzi, Francesca, Shape and Morphology Effects on the Electronic Structure of TiO2 Nanostructures: From Nanocrystals to Nanorods,
ACS APPLIED MATERIALS & INTERFACES, 6, 2471, (2014)

First author: Groom, Laura R., Reactions of a Cyclopentadienyl-Amidinate Titanium Benzimidamido Complex,
ORGANOMETALLICS, 33, 1002, (2014)

First author: Garbacz, Piotr, Experimental Characterization of the Hydride H-1 Shielding Tensors for HIrX2(PR3)(2) and HRhCl2(PR3)(2): Extremely Shielded Hydride Protons with Unusually Large Magnetic Shielding Anisotropies,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 1203, (2014)

First author: Savoie, Brett M., Unequal Partnership: Asymmetric Roles of Polymeric Donor and Fullerene Acceptor in Generating Free Charge,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 2876, (2014)

First author: Lucena, Ana F., Oxo-Exchange of Gas-Phase Uranyl, Neptunyl, and Plutonyl with Water and Methanol,
INORGANIC CHEMISTRY, 53, 2163, (2014)

First author: Brela, Mateusz, Analysis of the Bonding between Two M(mu-NAr not equal) Monomers in the Dimeric Metal(II) Imido Complexes {M(mu-NAr not equal)}(2) [M = Si, Ge, Sn, Pb; Ar-# = C6H3-2,6-(C6H3-2,4,6-R-3)(2)]. The Stabilizing Role Played by R = Me and iPr,
INORGANIC CHEMISTRY, 53, 2325, (2014)

First author: Nasser, Nasser, Chemistry of gold(III) with pyridine-carboxamide ligands,
POLYHEDRON, 69, 61, (2014)

First author: Fernandez, Israel, Origin of the “Endo Rule” in Diels-Alder Reactions,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 371, (2014)

First author: Henkensmeier, Dirk, Anion conducting polymers based on ether linked polybenzimidazole (PBI-OO),
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 39, 2842, (2014)

First author: Azpiroz, Jon M., Effect of Structural Dynamics on the Opto-Electronic Properties of Bare and Hydrated ZnS QDs,
JOURNAL OF PHYSICAL CHEMISTRY C, 118, 3274, (2014)

First author: Wang, Haopeng, Aluminum Zintl anion moieties within sodium aluminum clusters,
JOURNAL OF CHEMICAL PHYSICS, 140, 3274, (2014)

First author: Joly, Damien, A Robust Organic Dye for Dye Sensitized Solar Cells Based on Iodine/Iodide Electrolytes Combining High Efficiency and Outstanding Stability,
SCIENTIFIC REPORTS, 4, 3274, (2014)

First author: Kumara, Chanaka, X-ray Crystal Structure and Theoretical Analysis of Au25-xAgx(SCH2CH2Ph)(18)(-) Alloy,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 461, (2014)

First author: Tory, Joanne, Solvent-Dependent Formation of Os(0) Complexes by Electrochemical Reduction of [Os(CO)(2,2 ‘-bipyridine)(L)Cl-2]; L = Cl-, PrCN,
INORGANIC CHEMISTRY, 53, 1382, (2014)

First author: Wolters, Lando P., Understanding E2 versus S(N)2 Competition under Acidic and Basic Conditions,
CHEMISTRYOPEN, 3, 29, (2014)

First author: Carvalho, Alexandra T. P., Electronic Structure Investigation and Parametrization of Biologically Relevant Iron-Sulfur Clusters,
JOURNAL OF CHEMICAL INFORMATION AND MODELING, 54, 613, (2014)

First author: Pandey, Krishna K., Accurate Structure and Bonding Description of the Transition MetalDisulfur Monoxide Complexes [( PMe3) 2M( S2O)] ( M = Ni, Pd, Pt): Grimme Dispersion Corrected DFT Study,
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 640, 370, (2014)

First author: Antipas, G. S. E., On the elusive anti-bayerite structure,
SOLID STATE IONICS, 255, 65, (2014)

First author: Addicoat, Matthew A., Extension of the Universal Force Field to Metal-Organic Frameworks,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 880, (2014)

First author: Wang, Zhuxiang, A density functional theory study of the competitive complexation of pyridine against H2O and Cl- to Cm3+ and Ce4+,
RADIOCHIMICA ACTA, 102, 101, (2014)

First author: Werle, Christophe, Unusual outcome of the thermolytic condensation of diazoarylmethanes with a [tricarbonyl(eta(6)-2-p-tolyl)chromium] 2-oxazolyl chelate of tetracarbonylrhenium,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 751, 754, (2014)

First author: Pandey, Krishna K., Accurate theoretical description of the M-PNR2 bonds in phosphinidene complexes of manganese and rhenium [(CO)(5)M-PNR2](+) (R = Me, Pr-i, Bu-t) and [(PMe3)(CO)(4)M-(PNPr2)-Pr-i](+): A DFT-D3 study,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 751, 781, (2014)

First author: Duan, Yu-Ai, Theoretical studies on the hole transport property of tetrathienoarene derivatives: The influence of the position of sulfur atom, substituent and pi-conjugated core,
ORGANIC ELECTRONICS, 15, 602, (2014)

First author: Yan, Biao, Thermodynamic properties, detonation characterization and free radical of N-2 ‘,4 ‘-dinitrophenyl-3,3-dinitroazetidine,
JOURNAL OF CHEMICAL THERMODYNAMICS, 69, 152, (2014)

First author: Wang, GuangYu, Theoretical study on the transport properties of oligothiophene-diketopyrrolopyrrole derivatives: quinoidal versus aromatic,
THEORETICAL CHEMISTRY ACCOUNTS, 133, 152, (2014)

First author: Lucier, Bryan E. G., Unravelling the Structure of Magnus’ Pink Salt,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 1333, (2014)

First author: Hu, Han-Shi, Actinide-Silicon Multiradical Bonding: Infrared Spectra and Electronic Structures of the Si(mu-X)AnF(3) (An = Th, U; X = H, F) Molecules,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 1427, (2014)

First author: Pandey, Krishna K., Structure and bonding energy calculations of nitrosyl, thionitrosyl and selenonitrosyl complexes [(PNP)Ir(NX)(+) (X=0, S, Se): A DFT study,
POLYHEDRON, 68, 87, (2014)

First author: Gayfulin, Yakov M., Synthesis, structure and DFT calculations of the first bioctahedral chalcohalide rhenium cluster complex (Et4N)(4)(Me2NH2)(2) [Re12CS17Br6],
POLYHEDRON, 68, 334, (2014)

First author: Jerabek, P., Comparative bonding analysis of N-2 and P-2 versus tetrahedral N-4 and P-4,
THEORETICAL CHEMISTRY ACCOUNTS, 133, 334, (2014)

First author: Lee, Choongkeun, Water Adsorption and Dissociation Processes on Small Mn-Doped TiO2 Complexes,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 598, (2014)

First author: Cukrowski, Ignacy, Physical Nature of Interactions in Zn-II Complexes with 2,2 ‘-Bipyridyl: Quantum Theory of Atoms in Molecules (QTAIM), Interacting Quantum Atoms (IQA), Noncovalent Interactions (NCI), and Extended Transition State Coupled with Natural Orbitals for Chemical Valence (ETS-NOCV) Comparative Studies,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 623, (2014)

First author: Hu, Ke, Intramolecular and Lateral Intermolecular Hole Transfer at the Sensitized TiO2 Interface,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 1034, (2014)

First author: Samantaray, Manoja K., WMe6 Tamed by Silica: Si-O-WMe5 as an Efficient, Well-Defined Species for Alkane Metathesis, Leading to the Observation of a Supported W-Methyl/Methylidyne Species,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 1054, (2014)

First author: Fantacci, Simona, Impact of Spin-Orbit Coupling on Photocurrent Generation in Ruthenium Dye-Sensitized Solar Cells,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 375, (2014)

First author: Jissy, A. K., Design and Applications of Noncanonical DNA Base Pairs,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 5, 154, (2014)

First author: Pandey, Krishna K., Dispersion interactions with density functional theory: Bonding description of V-NS bond in vanadium-thionitrosyl complex [(nacnac)(OAr)V(NS)],
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1028, 1, (2014)

First author: Nizovtsev, Anton S., On the Pd-C bonding in RPdX and RPdL2X (R = CH3, C6H5; L = PH3; X = H, F, Cl, Br, I) compounds,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1028, 92, (2014)

First author: Lee, Kyuho, Design of a Metal-Organic Framework with Enhanced Back Bonding for Separation of N-2 and CH4,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 136, 698, (2014)

First author: Goetz, Andreas W., An Extensible Interface for QM/MM Molecular Dynamics Simulations with AMBER,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 35, 95, (2014)

First author: Wang, Xiaofeng, Preparation and catalytic activity of PVP-protected Au/Ni bimetallic nanoparticles for hydrogen generation from hydrolysis of basic NaBH4 solution,
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 39, 905, (2014)

First author: de la Cruz Cruz, Jose Ignacio, Phosphine-Substituted (eta(5)-Pentadienyl) Manganese Carbonyl Complexes: Geometric Structures, Electronic Structures, and Energetic Properties of the Associative Substitution Mechanism, Including Isolation of the Slipped eta(3)-Pentadienyl Associative Intermediate,
ORGANOMETALLICS, 33, 278, (2014)

First author: Pinter, Balazs, Dimers of N-Heterocyclic Carbene Copper, Silver, and Gold Halides: Probing Metallophilic Interactions through Electron Density Based Concepts,
CHEMISTRY-A EUROPEAN JOURNAL, 20, 734, (2014)

First author: Orian, Laura, Indenyl Effect Due to Metal Slippage? Computational Exploration of Rhodium-Catalyzed Acetylene [2+2+2] Cyclotrimerization,
CHEMPHYSCHEM, 15, 219, (2014)

First author: Liang, Yanhong, Chain or Ring: Which One Is Favorable in Nitrogen-Rich Molecules N6XHm, N8XHm, and N10XHm (X = B, Al, Ga, m = 1 and X = C, Si, Ge, m = 2)?,
JOURNAL OF PHYSICAL CHEMISTRY A, 118, 248, (2014)

First author: Jalilov, Almaz S., Structure and Electronic Spectra of Purine-Methyl Viologen Charge Transfer Complexes,
JOURNAL OF PHYSICAL CHEMISTRY B, 118, 125, (2014)

First author: Thorp-Greenwood, Flora L., Experimental and theoretical characterisation of phosphorescence from rhenium polypyridyl tricarbonyl complexes,
POLYHEDRON, 67, 505, (2014)

First author: Rodriguez-Fortea, Antonio, Maximum aromaticity or maximum pentagon separation; which is the origin behind the stability of endohedral metallofullerenes?,
FARADAY DISCUSSIONS, 173, 201, (2014)

First author: Purushothaman, Indu, CO2 adducts of Lewis acid-base pairs (LBCO(2)LA; LB = PMe3, NHC and LA = AlH3, AlCl3, BH3) – analogous to carboxylic acids and their derivatives,
RSC ADVANCES, 4, 60421, (2014)

First author: Ren, Xin-Yao, Unveiling photophysical properties of cyclometalated iridium(III) complexes with azadipyrromethene and dipyrromethene ancillary: a theoretical perspective,
RSC ADVANCES, 4, 62197, (2014)

First author: Wang, Feng, Fragment based electronic structural analysis of L-phenylalanine using calculated ionization spectroscopy and dual space analysis,
RSC ADVANCES, 4, 60597, (2014)

First author: Li, Elise Yu-Tzu, Semi-quantitative assessment of the intersystem crossing rate: an extension of the El-Sayed rule to the emissive transition metal complexes,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 26184, (2014)

First author: Fihey, Arnaud, A DFT study of a new class of gold nanocluster-photochrome multi-functional switches,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 26240, (2014)

First author: Deb, Tapash, Steric and electronic effects on arylthiolate coordination in the pseudotetrahedral complexes [(Tp(Ph,Me))Ni-SAr] (Tp(Ph,Me) = hydrotris{3-phenyl-5-methyl-1-pyrazolyl}borate),
DALTON TRANSACTIONS, 43, 17489, (2014)

First author: Adaila, Kawther, Synthesis, characterization, DFT calculations, and antimicrobial activity of Pd(II) and Co(III) complexes with the condensation derivative of 2-(diphenylphosphino) benzaldehyde and Girard’s T reagent,
JOURNAL OF COORDINATION CHEMISTRY, 67, 3633, (2014)

First author: Baranac-Stojanovic, Marija, Gauche preference in 1,2-difluoroethane originates from both orbital and electrostatic stabilization interactions,
RSC ADVANCES, 4, 43834, (2014)

First author: Huang, Fang, 2-(1-Aryliminoethyl)-9-arylimino-5,6,7,8-tetrahydrocycloheptapyridyl iron(II) dichloride: synthesis, characterization, and the highly active and tunable active species in ethylene polymerization,
DALTON TRANSACTIONS, 43, 16818, (2014)

First author: Haag, Moritz P., Studying chemical reactivity in a virtual environment,
FARADAY DISCUSSIONS, 169, 89, (2014)

First author: Tonner, Ralf, The dimeric nature of bonding in gallium: from small clusters to the alpha-gallium phase,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 24244, (2014)

First author: Liang, Ai-Hua, Theoretical Studies on Phosphorescent Materials: The Conjugation-Extended Pt-II Complexes,
AUSTRALIAN JOURNAL OF CHEMISTRY, 67, 1522, (2014)

First author: Liu, Ling, Electron transport via phenyl-perfluorophenyl interaction in crystals of fluorine-substituted dibenzalacetones,
RSC ADVANCES, 4, 50188, (2014)

First author: Hayashi, Satoko, Relativistic effects on the Te-125 and S-33 NMR chemical shifts of various tellurium and sulfur species, together with Se-77 of selenium congeners, in the framework of a zeroth-order regular approximation: applicability to tellurium compounds,
RSC ADVANCES, 4, 44795, (2014)

First author: Huang, Yining, Recent Advances in Solid-State Zn-67 NMR Studies: From Nanoparticles to Biological Systems,
ANNUAL REPORTS ON NMR SPECTROSCOPY, VOL 81, 81, 1, (2014)

First author: Chen, Lei, The mechanism of N-Ag bonding determined tunability of surface-enhanced Raman scattering of pyridine on MAg (M = Cu, Ag, Au) diatomic clusters,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 20665, (2014)

First author: Saielli, Giacomo, Computational F-19 NMR. 2. Organic compounds,
RSC ADVANCES, 4, 41605, (2014)

First author: Emel’yanova, N. S., Quantum chemical approaches to the explanation of differences in NO-donor activity of iron-sulfur nitrosyl complexes,
RUSSIAN CHEMICAL BULLETIN, 63, 37, (2014)

First author: Viger-Gravel, Jasmine, Probing halogen bonds with solid-state NMR spectroscopy: observation and interpretation of J(Se-77,P-31) coupling in halogen-bonded P=Se center dot center dot center dot I motifs,
CRYSTENGCOMM, 16, 7285, (2014)

First author: Owczarek, Magdalena, Weak hydrogen and dihydrogen bonds instead of strong N-H center dot center dot center dot O bonds of a tricyclic [1,2,4,5]-tetrazine derivative. Single-crystal X-ray diffraction, theoretical calculations and Hirshfeld surface analysis,
CRYSTENGCOMM, 16, 7638, (2014)

First author: Charnock, G. T. P., A partial differential equation for pseudocontact shift,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 20184, (2014)

First author: Ribierre, J. C., Influence of the grain orientation on the charge transport properties of organic field-effect transistors,
RSC ADVANCES, 4, 36729, (2014)

First author: den Hartog, Tim, A lithiomethyl trimethylammonium reagent as a methylene donor,
CHEMICAL COMMUNICATIONS, 50, 10604, (2014)

First author: Seel, A. G., Low energy structural dynamics and constrained libration of Li(NH3)(4), the lowest melting point metal,
CHEMICAL COMMUNICATIONS, 50, 10778, (2014)

First author: Zhong, Xin, Pressure stabilization of long-missing bare C-6 hexagonal rings in binary sesquicarbides,
CHEMICAL SCIENCE, 5, 3936, (2014)

First author: Braunschweig, Holger, Gauging metal Lewis basicity of zerovalent iron complexes via metal-only Lewis pairs,
CHEMICAL SCIENCE, 5, 4099, (2014)

First author: Marenich, Aleksandr V., Computational electrochemistry: prediction of liquid-phase reduction potentials,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 15068, (2014)

First author: Nithya, R., Theoretical studies on charge transport and optical properties of tris(N-saclicylideneanilines),
RSC ADVANCES, 4, 25969, (2014)

First author: Gruden-Pavlovic, M., A density functional study of the spin state energetics of polypyrazolylborato complexes of first-row transition metals,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 14514, (2014)

First author: Mori, K., Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin-orbit coupling,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 14523, (2014)

First author: Ramanantoanina, Harry, Ligand field density functional theory for the prediction of future domestic lighting,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 14625, (2014)

First author: Fernandez, Israel, The activation strain model and molecular orbital theory: understanding and designing chemical reactions,
CHEMICAL SOCIETY REVIEWS, 43, 4953, (2014)

First author: Alkan, Fahri, Calculation of chemical-shift tensors of heavy nuclei: a DFT/ZORA investigation of Hg-199 chemical-shift tensors in solids, and the effects of cluster size and electronic-state approximations,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 14298, (2014)

First author: Poater, Jordi, B-DNA structure and stability: the role of hydrogen bonding, pi-pi stacking interactions, twist-angle, and solvation,
ORGANIC & BIOMOLECULAR CHEMISTRY, 12, 4691, (2014)

First author: Borgogno, Andrea, Predicting the spin state of paramagnetic iron complexes by DFT calculation of proton NMR spectra,
DALTON TRANSACTIONS, 43, 9486, (2014)

First author: Okuda, Yasuhiro, The origin of exo-selectivity in methyl cyanoformate addition onto the C=C bond of norbornene in Pd-catalyzed cyanoesterification,
DALTON TRANSACTIONS, 43, 9537, (2014)

First author: Pandey, Krishna K., Assessment of density functionals and paucity of non-covalent interactions in aminoylyne complexes of molybdenum and tungsten [(eta(5)-C5H5)(CO)(2)M equivalent to EN(SiMe3)(R)] (E = Si, Ge, Sn, Pb): a dispersion-corrected DFT study,
DALTON TRANSACTIONS, 43, 9955, (2014)

First author: Cimpoesu, Fanica, The theoretical account of the ligand field bonding regime and magnetic anisotropy in the DySc2N@C-80 single ion magnet endohedral fullerene,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 11337, (2014)

First author: Ramanantoanina, Harry, The angular overlap model extended for two-open-shell f and d electrons,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 12282, (2014)

First author: de Gier, Hilde D., Non-innocent side-chains with dipole moments in organic solar cells improve charge separation,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 12454, (2014)

First author: Vijayakumar, M., Molecular structure and stability of dissolved lithium polysulfide species,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 10923, (2014)

First author: Perras, Frederic A., Boron-boron J coupling constants are unique probes of electronic structure: a solid-state NMR and molecular orbital study,
CHEMICAL SCIENCE, 5, 2428, (2014)

First author: Gendron, David, Synthesis and properties of pyrrolo[3,2-b]pyrrole-1,4-diones (isoDPP) derivatives,
JOURNAL OF MATERIALS CHEMISTRY C, 2, 4276, (2014)

First author: Ghisolfi, Alessio, A comparative synthetic, magnetic and theoretical study of functional M4Cl4 cubane-type Co(II) and Ni(II) complexes,
DALTON TRANSACTIONS, 43, 7847, (2014)

First author: Pereira Gomes, Andre Severo, Electronic structure investigation of the evanescent AtO+ ion,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 9238, (2014)

First author: Majid, Abdul, DFT study of electronic and structural properties of Sm:GaN,
COMPUTATIONAL MATERIALS SCIENCE, 88, 71, (2014)

First author: Kuo, Chi-Hsien, Substituent effect on the crystal packing and electronic coupling of tetrabenzocoronenes: a structure-property correlation,
JOURNAL OF MATERIALS CHEMISTRY C, 2, 3928, (2014)

First author: Pascual-Borras, Magda, O-17 NMR chemical shifts in oxometalates: from the simplest monometallic species to mixed-metal polyoxometalates,
CHEMICAL SCIENCE, 5, 2031, (2014)

First author: Mottet, Matthieu, Quantum entanglement in carbon-carbon, carbon-phosphorus and silicon-silicon bonds,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 8872, (2014)

First author: Sanyal, Somananda, BN-decorated graphene nanoflakes with tunable opto-electronic and charge transport properties,
JOURNAL OF MATERIALS CHEMISTRY C, 2, 2918, (2014)

First author: Heshmat, Mojgan, Solvent induced enhancement of enantiomeric excess: a case study of the Henry reaction with cinchona thiourea as the catalyst,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 7315, (2014)

First author: Aguado-Ullate, Sonia, A theoretical study of the activity in Rh-catalysed hydroformylation: the origin of the enhanced activity of the pi-acceptor phosphinine ligand,
CATALYSIS SCIENCE & TECHNOLOGY, 4, 979, (2014)

First author: Gruden-Pavlovic, Maja, Theoretical study of the magnetic anisotropy and magnetic tunnelling in mononuclear Ni(II) complexes with potential molecular magnet behavior,
CHEMICAL SCIENCE, 5, 1453, (2014)

First author: Cavigliasso, G., On the selective cleavage of nitrous oxide by metal-amide complexes,
DALTON TRANSACTIONS, 43, 4631, (2014)

First author: Anak, Berkahem, Time-dependent density functional study of UV-visible absorption spectra of small noble metal clusters (Cu-n, Ag-n, Au-n, n=2-9, 20),
RSC ADVANCES, 4, 13001, (2014)

First author: Pandey, Krishna K., Insights into the nature of M E bonds in [(PMe3)(4)M E(Mes)](+) (M = Mo, W) and [(PMe3)(5)W E(Mes)](+): a dispersion-corrected DFT study,
RSC ADVANCES, 4, 13034, (2014)

First author: Musgrave, Rebecca A., Iron(II) complexes of ditopic carbanionic carbenes,
DALTON TRANSACTIONS, 43, 4335, (2014)

First author: Robinson, Sarah, Alkali metal derivatives of an ortho-phenylene diamine,
DALTON TRANSACTIONS, 43, 4351, (2014)

First author: Liu, Yan-Chun, Can a linear metal-metal bonded array of tetravanadium be stabilized between two dicyclopenta[a,e]pentalene ligands? A theoretical investigation,
NEW JOURNAL OF CHEMISTRY, 38, 1092, (2014)

First author: Ganesan, Aravindhan, From building blocks of proteins to drugs: a quantum chemical study on structure-property relationships of phenylalanine, tyrosine and dopa,
RSC ADVANCES, 4, 8617, (2014)

First author: Senthilnathan, Dhurairajan, The metal delivery mechanism of transferrin and the role of bent metallocene metals towards anticancer activity – a theoretical exploration,
RSC ADVANCES, 4, 9556, (2014)

First author: Duan, Haohong, Ultrathin rhodium nanosheets,
NATURE COMMUNICATIONS, 5, 9556, (2014)

First author: Martelli, Fausto, Hydration properties of lanthanoid(III) carbonate complexes in liquid water determined by polarizable molecular dynamics simulations,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 3693, (2014)

First author: Vijayakumar, M., Elucidating graphene-ionic liquid interfacial region: A combined experimental and computational study,
NANO ENERGY, 3, 152, (2014)

First author: Qiao, Yan, Theoretical investigations toward the tandem reactions of N-aziridinyl imine compounds forming triquinanes via trimethylenemethane diyls: mechanisms and stereoselectivity,
ORGANIC & BIOMOLECULAR CHEMISTRY, 12, 1220, (2014)

First author: Lobello, Maria Grazia, Engineering of Ru(II) dyes for interfacial and light-harvesting optimization,
DALTON TRANSACTIONS, 43, 2726, (2014)

First author: Friedman, Ran, Structural and computational insights into the versatility of cadmium binding to proteins,
DALTON TRANSACTIONS, 43, 2878, (2014)

First author: Azpiroz, Jon M., Benchmark Assessment of Density Functional Methods on Group II-VI MX (M = Zn, Cd; X = S, Se, Te) Quantum Dots,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 10, 76, (2014)

First author: Stenlid, Joakim Halldin, Searching for the thermodynamic limit – a DFT study of the step-wise water oxidation of the bipyramidal Cu-7 cluster,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 2452, (2014)

First author: Cao, Guo-Jin, Theoretical and experimental studies of the interactions between Au-2(-) and nucleobases,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 2928, (2014)

First author: Chen, Xin, Electrocatalytic Dechlorination of Atrazine Using Binuclear Iron Phthalocyanine as Electrocatalysts,
ELECTROCATALYSIS, 5, 68, (2014)

First author: Yurenko, Yevgen P., Exploring non-covalent interactions in guanine- and xanthine-based model DNA quadruplex structures: a comprehensive quantum chemical approach,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 2072, (2014)

First author: Loison, Claire, Multi-scale modeling of mycosubtilin lipopeptides at the air/water interface: structure and optical second harmonic generation,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 16, 2136, (2014)

First author: Garner, Edward B., III, Electronic structure predictions of the properties of non-innocent P-ligands in group 6B transition metal complexes,
DALTON TRANSACTIONS, 43, 2069, (2014)

First author: de Visser, Sam P., Computational modelling of oxygenation processes in enzymes and biomimetic model complexes,
CHEMICAL COMMUNICATIONS, 50, 262, (2014)

First author: Luber, Sandra, EXAFS simulation refinement based on broken-symmetry DFT geometries for the Mn(IV)-Fe(III) center of class I RNR from Chlamydia trachomatis,
DALTON TRANSACTIONS, 43, 576, (2014)

First author: Li, Wei-Li, Probing the electronic structures of low oxidation-state uranium fluoride molecules UFx- (x=2-4),
JOURNAL OF CHEMICAL PHYSICS, 139, , (2013)

First author: Hua, Weijie, Fe L-Edge X-ray Absorption Spectra of Fe(II) Polypyridyl Spin Crossover Complexes from Time-Dependent Density Functional Theory,
JOURNAL OF PHYSICAL CHEMISTRY A, 117, 14075, (2013)

First author: Jablonska, Agnieszka, Syntheses, spectroscopic and structural properties of phenoxysilyl compounds: X-ray structures, FT-IR and DFT calculations,
JOURNAL OF MOLECULAR STRUCTURE, 1054, 359, (2013)

First author: Zhang, Igor Ying, Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar,
NEW JOURNAL OF PHYSICS, 15, 359, (2013)

First author: Carreras, Javier, Polycationic Ligands in Gold Catalysis: Synthesis and Applications of Extremely pi-Acidic Catalysts,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135, 18815, (2013)

First author: Du, Wen-Ge Han, Density Functional Study for the Bridged Dinuclear Center Based on a High-Resolution X-ray Crystal Structure of ba(3) Cytochrome c Oxidase from Thermus thermophilus,
INORGANIC CHEMISTRY, 52, 14072, (2013)

First author: Thellamurege, Nandun M., QuanPol: A Full Spectrum and Seamless QM/MM Program,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 2816, (2013)

First author: Mousavi, Masoumeh, Bonding analysis of trimethylenemethane (TMM) complexes [(CO)(3)M-TMM] (M = Fe, Ru, Os, Rh+). Absence of expected bond paths,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 748, 2, (2013)

First author: Kulasekera, Erandi, DFT/TD-DFT analysis of structural, electrochemical and optical data from mononuclear osmium and heterobinuclear osmium-ruthenium alkynyl complexes,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 748, 21, (2013)

First author: Giorgi, Giacomo, On the dual deuterium/deuteron nature of D charge distribution in the Ti host matrix: A DFT analysis,
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 38, 16477, (2013)

First author: Kociper, Birgit, Spatial Extension of Excitons in Triphenylene-Based Polymers Given by Range-Separated Functionals,
JOURNAL OF PHYSICAL CHEMISTRY C, 117, 26213, (2013)

First author: Conradie, Marrigje M., Crystal and electronic structures of tris[4,4,4-Trifluoro-1-(2-X)-1,3-butanedionato]iron(III) isomers (X = thienyl or furyl): An X-ray and computational study,
JOURNAL OF MOLECULAR STRUCTURE, 1053, 134, (2013)

First author: Younker, Jarod M., Correlating Experimental Photophysical Properties of Iridium(III) Complexes to Spin Orbit Coupled TDDFT Predictions,
JOURNAL OF PHYSICAL CHEMISTRY C, 117, 25714, (2013)

First author: Cendic, Marina, Molecular Modeling for Cu(II)-Aminopolycarboxylate Complexes: Structures, Conformational Energies, and Ligand Binding Affinities,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 2687, (2013)

First author: Johns, James E., Metal Oxide Nanoparticle Growth on Graphene via Chemical Activation with Atomic,Oxygen,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135, 18121, (2013)

First author: Vila-Nadal, Laia, Towards Polyoxometalate-Cluster-Based Nano-Electronics,
CHEMISTRY-A EUROPEAN JOURNAL, 19, 16502, (2013)

First author: Stepanovic, Stepan, Role of Spin State and Ligand Charge in Coordination Patterns in Complexes of 2,6-Diacetylpyridinebis(semioxamazide) with 3d-Block Metal Ions: A Density Functional Theory Study,
INORGANIC CHEMISTRY, 52, 13415, (2013)

First author: Rabanal-Leon, Walter A., RELATIVISTIC-DFT STUDY OF THE ELECTRONIC STRUCTURE, BONDING AND ENERGETIC OF THE [ReF8](-) AND [UF8](2-) IONS,
JOURNAL OF THE CHILEAN CHEMICAL SOCIETY, 58, 2020, (2013)

First author: Miranda-Barrientos, Fernando, THEORETICAL CALCULATIONS OF AN OSMIUM MOLECULAR SWITCH,
JOURNAL OF THE CHILEAN CHEMICAL SOCIETY, 58, 2110, (2013)

First author: Hirao, Hajime, Importance of H-Abstraction in the Final Step of Nitrosoalkane Formation in the Mechanism-Based Inactivation of Cytochrome P450 by Amine-Containing Drugs,
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 14, 24692, (2013)

First author: Ren, Li, Facile Synthesis of the Naturally Cytotoxic Triterpenoid Saponin Patrinia-Glycoside B-II and Its Conformer,
MOLECULES, 18, 15193, (2013)

First author: Freitag, Roxanne, Understanding the Jahn-Teller Effect in Octahedral Transition-Metal Complexes: A Molecular Orbital View of the Mn(beta-diketonato)(3) Complex,
JOURNAL OF CHEMICAL EDUCATION, 90, 1692, (2013)

First author: Barone, Giampaolo, B-DNA Structure and Stability as Function of Nucleic Acid Composition: Dispersion-Corrected DFT Study of Dinucleoside Monophosphate Single and Double Strands,
CHEMISTRYOPEN, 2, 186, (2013)

First author: Storchi, Loriano, Efficient Parallel All-Electron Four-Component Dirac-Kohn Sham Program Using a Distributed Matrix Approach II,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 5356, (2013)

First author: Bulo, Rosa E., Multiscale Modeling of Chemistry in Water: Are We There Yet?,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 5567, (2013)

First author: Liu, Chun-Guang, Electronic and bonding properties of mono-ruthenium-substituted Keggin-type polyoxometalates: a theoretical study of [{PW11O39}Ru-II/III(L)](n-) (L = dimethyl sulfoxide (DMSO), water, pyridine, and ammonia) and [{GeW11O39}Ru-II(DMSO)(3)(H2O)](6-),
MOLECULAR PHYSICS, 111, 3733, (2013)

First author: Sampson, Matthew D., Direct observation of the reduction of carbon dioxide by rhenium bipyridine catalysts,
ENERGY & ENVIRONMENTAL SCIENCE, 6, 3748, (2013)

First author: Loginov, Dmitry A., (Cyclopentadienyl)metalladicarbollides 3-(eta-C5R5)-3,1,2-MC2B9H11(M = Co, Rh, Ir): Synthesis, electrochemistry, and bonding,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 747, 69, (2013)

First author: Aramburu, J. A., Transition Metal Complexes Coupled to Vacancies in Oxides: Origin of Different Properties of Cr3+ in MgO Bounded to a < 100 > or < 110 > Mg2+ Vacancy,
JOURNAL OF PHYSICAL CHEMISTRY A, 117, 12642, (2013)

First author: Schott, Eduardo, Effect over the electronic structure by changing the core metals from Mo to W in a family of [Mo6-nWnCl8F6](2-) (n=0-6) clusters,
POLYHEDRON, 65, 98, (2013)

First author: Chiarella, Gina M., Solubilizing the Most Easily Ionized Molecules and Generating Powerful Reducing Agents,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135, 17889, (2013)

First author: Freitag, Sarah, Stannylene-Based Lewis Pairs,
ORGANOMETALLICS, 32, 6785, (2013)

First author: Li, Yongyao, Matter-wave solitons supported by field-induced dipole-dipole repulsion with spatially modulated strength,
PHYSICAL REVIEW A, 88, 6785, (2013)

First author: Olszewska, Teresa, Helicity discrimination in N,N ‘-dibenzoyl-1,2,3,4,7,8,9,10-octahydro-1,10-phenanthrolines and their thiono- and selenocarbonyl analogues by inclusion complexation with chiral diols,
ORGANIC & BIOMOLECULAR CHEMISTRY, 11, 7522, (2013)

First author: Ramanantoanina, Harry, Calculation of the 4f(1) -> 4f(0)5d(1) transitions in Ce3+-doped systems by Ligand Field Density Functional Theory,
CHEMICAL PHYSICS LETTERS, 588, 260, (2013)

First author: Takahata, Yuji, Substituent effect in 1-X-decanes and 3-X-gonanes based on core-electron binding energies calculated with density-functional theory,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1024, 9, (2013)

First author: Purcell, Walter, Characterization and oxidative addition reactions of rhodium(I) carbonyl cupferrate diphenyl-2-pyridylphoshine complexes,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 745, 439, (2013)

First author: Tao, Jingcong, Titanocene-catalyzed dehydrocoupling of the adduct Me2NH center dot BH3 via competitive pathways: A DFT study,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 745, 479, (2013)

First author: Addy, David A., Substituent effects on iron boryl and borylene systems: Unusual reactivity and spectroscopic properties,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 745, 487, (2013)

First author: Batke, Kilian, Topology of the Electron Density of d(0) Transition Metal Compounds at Subatomic Resolution,
JOURNAL OF PHYSICAL CHEMISTRY A, 117, 11566, (2013)

First author: Kevorkyants, Ruslan, Calculating Hyperfine Couplings in Large Ionic Crystals Containing Hundreds of QM Atoms: Subsystem DFT Is the Key,
JOURNAL OF PHYSICAL CHEMISTRY B, 117, 13967, (2013)

First author: Barman, Sanmitra, Helical Oxidovanadium(IV) Salen-Type Complexes: Synthesis, Characterisation and Catalytic Behaviour,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2013, 5708, (2013)

First author: Cavigliasso, German, The nature of species derived from [Pt(bipy)(2)](2+) in aqueous solution: X-ray structural, mass spectral, NMR, and computational studies,
POLYHEDRON, 64, 238, (2013)

First author: Hall, Gabriel B., Redox Chemistry of Noninnocent Quinones Annulated to 2Fe2S Cores,
ORGANOMETALLICS, 32, 6605, (2013)

First author: Garcia-Fernandez, Pablo, A simple monomer-based model-Hamiltonian approach to combine excitonic coupling and Jahn-Teller theory,
JOURNAL OF CHEMICAL PHYSICS, 139, 6605, (2013)

First author: Frisenda, Riccardo, Statistical analysis of single-molecule breaking traces,
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 250, 2431, (2013)

First author: Gamez, Jose A., Structures and Bonding Situation of the Allyl Systems and Cyclic Isomers [H2E-E(H)-EH2](-,center dot,+) (E = C, Si, Ge, Sn),
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 639, 2493, (2013)

First author: Guerard, Jennifer J., Critical Evaluation of Implicit Solvent Models for Predicting Aqueous Oxidation Potentials of Neutral Organic Compounds,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 5046, (2013)

First author: Karakas, A., Quantum chemical calculations and experimental studies of third-order nonlinear optical properties of conjugated TTF-quinones,
OPTICAL MATERIALS, 36, 22, (2013)

First author: Barolo, Claudia, A Simple Synthetic Route to Obtain Pure Trans-Ruthenium(II) Complexes for Dye-Sensitized Solar Cell Applications,
CHEMSUSCHEM, 6, 2170, (2013)

First author: Yan, Biao, Thermodynamic Properties and Detonation Characterization of 3,3-Dinitroazetidinium Hydrochloride,
JOURNAL OF CHEMICAL AND ENGINEERING DATA, 58, 3033, (2013)

First author: Xu ChaoFei, Theoretical studies on the complexation of uranyl with typical carboxylate and amidoximate ligands,
SCIENCE CHINA-CHEMISTRY, 56, 1525, (2013)

First author: Mitoraj, Mariusz P., Theoretical description of halogen bonding – an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV),
JOURNAL OF MOLECULAR MODELING, 19, 4681, (2013)

First author: Tehrani, Zahra Aliakbar, Do coinage metal anions interact with substituted benzene derivatives?,
JOURNAL OF MOLECULAR MODELING, 19, 4763, (2013)

First author: Aguilar, Charles M., The nature of the M-NO bond in [M(Imidazole)(PPIX)(L)](q) complexes (M = Fe2+, Ru2+; L = NO+, NO center dot and NO-; PPIX = Protoporphyrin IX),
INORGANICA CHIMICA ACTA, 408, 18, (2013)

First author: Majid, Abdul, A density functional theory study of electronic properties of Ce:GaN,
COMPUTATIONAL MATERIALS SCIENCE, 79, 929, (2013)

First author: Vijayakumar, M., Elucidating the higher stability of vanadium(V) cations in mixed acid based redox flow battery electrolytes,
JOURNAL OF POWER SOURCES, 241, 173, (2013)

First author: Wang, Jing, Theoretical studies on organoimido-substituted hexamolybdates dyes for dye-sensitized solar cells (DSSC),
DYES AND PIGMENTS, 99, 440, (2013)

First author: Ramaniah, Lavanya M., How universal are hydrogen bond correlations? A density functional study of intramolecular hydrogen bonding in low-energy conformers of alpha-amino acids,
MOLECULAR PHYSICS, 111, 3067, (2013)

First author: Zhu, Yu-Lan, A new D-A derivative with a 1,3-dithiol-2-ylidene unit: Structural, spectroscopic and theoretical studies,
POLYHEDRON, 63, 36, (2013)

First author: Priyakumari, Chakkingal P., P3F92-: An All-Pseudo-pi* 2 pi-Aromatic,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135, 16026, (2013)

First author: Gramigna, Kathryn M., Palladium(II) and Platinum(II) Compounds of 1,1 ‘-Bis(phosphino)metallocene (M = Fe, Ru) Ligands with Metal-Metal Interactions,
ORGANOMETALLICS, 32, 5966, (2013)

First author: Pedicini, Anthony F., The effect of sulfur covalent bonding on the electronic shells of silver clusters,
JOURNAL OF CHEMICAL PHYSICS, 139, 5966, (2013)

First author: Duhovic, Selma, Investigation of the Electronic Structure of Mono(1,1 ‘-Diamidoferrocene) Uranium(IV) Complexes,
ORGANOMETALLICS, 32, 6012, (2013)

First author: Sanz, Xavier, Metal-free borylative ring-opening of vinyl epoxides and aziridines,
ORGANIC & BIOMOLECULAR CHEMISTRY, 11, 7004, (2013)

First author: Yang, Yang, Computational Modeling of Octahedral Iron Oxide Clusters: Hexaaquairon(III) and Its Dimers,
JOURNAL OF PHYSICAL CHEMISTRY C, 117, 21706, (2013)

First author: Hossain, Washim, SERS and DFT study of silver nano particle induced dark isomerisation in 1H-2(Phenylazo) imidazole,
CHEMICAL PHYSICS LETTERS, 586, 132, (2013)

First author: Lopez, Rafael, Multipole moments from the partition-expansion method,
THEORETICAL CHEMISTRY ACCOUNTS, 132, 132, (2013)

First author: Mino, Lorenzo, Low-dimensional systems investigated by x-ray absorption spectroscopy: a selection of 2D, 1D and 0D cases,
JOURNAL OF PHYSICS D-APPLIED PHYSICS, 46, 132, (2013)

First author: Jacobsen, Heiko, More on Diphosphadithiatetrazocines and the Importance of Being Bonded,
INORGANIC CHEMISTRY, 52, 11843, (2013)

First author: Erdem, Oezlen F., Effect of Cyanide Ligands on the Electronic Structure of [FeFe] Hydrogenase Active-Site Model Complexes with an Azadithiolate Cofactor,
CHEMISTRY-A EUROPEAN JOURNAL, 19, 14566, (2013)

First author: Lopchuk, Justin M., What Controls Regiochemistry in 1,3-Dipolar Cycloadditions of Munchnones with Nitrostyrenes?,
ORGANIC LETTERS, 15, 5218, (2013)

First author: Balamurugan, K., Adsorption of Chlorobenzene onto (5,5) Armchair Single-Walled Carbon Nanotube and Graphene Sheet: Toxicity versus Adsorption Strength,
JOURNAL OF PHYSICAL CHEMISTRY C, 117, 21217, (2013)

First author: Guidez, Emilie B., Origin and TDDFT Benchmarking of the Plasmon Resonance in Acenes,
JOURNAL OF PHYSICAL CHEMISTRY C, 117, 21466, (2013)

First author: Pietrzyk, Piotr, Intimate Binding Mechanism and Structure of Trigonal Nickel(I) Monocarbonyl Adducts in ZSM-5 Zeolite-Spectroscopic Continuous Wave EPR, HYSCORE, and IR Studies Refined with DFT Quantification of Disentangled Electron and Spin Density Redistributions along sigma and pi Channels,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135, 15467, (2013)

First author: Zamani, Mehdi, Gas storage of simple molecules in boron oxide nanocapsules,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 113, 2319, (2013)

First author: Green, Katy, Covalent Immobilization of Redox-Active Fe(kappa(2)-dppe)(eta(5)-C5Me5)-Based pi-Conjugated Wires on Oxide-Free Hydrogen-Terminated Silicon Surfaces,
ORGANOMETALLICS, 32, 5333, (2013)

First author: Thirumoorthi, Ramalingam, CH-NH Tautomerism in the Products of the Reactions of the Methanide [HC(PPh2NSiMe3)(2)](-) with Pnictogen and Tellurium Iodides,
ORGANOMETALLICS, 32, 5360, (2013)

First author: Nasser, Nasser, Organoplatinum Chemistry with a Dicarboxamide-Diphosphine Ligand: Hydrogen Bonding, Cyclometalation, and a Complex with Two Metal-Metal Donor-Acceptor Bonds,
ORGANOMETALLICS, 32, 5504, (2013)

First author: Wagler, Joerg, Disilicon Complexes with Two Hexacoordinate Si Atoms: Paddlewheel-Shaped Isomers with (ClN4)Si-Si(S4Cl) and (ClN2S2)Si-Si(S2N2Cl) Skeletons,
CHEMISTRY-A EUROPEAN JOURNAL, 19, 14296, (2013)

First author: Bae, Gyun-Tack, Improved ReaxFF Force Field Parameters for Au-S-C-H Systems,
JOURNAL OF PHYSICAL CHEMISTRY A, 117, 10438, (2013)

First author: Diaz-Cervantes, Erik, Unraveling the Origin of the Relative Stabilities of Group 14 M2N22+ (M, N = C, Si, Ge, Sn, and Pb) Isomer Clusters,
JOURNAL OF PHYSICAL CHEMISTRY A, 117, 10462, (2013)

First author: Gong, Yu, Experimental and Theoretical Studies on the Fragmentation of Gas-Phase Uranyl-, Neptunyl-, and Plutonyl-Diglycolamide Complexes,
JOURNAL OF PHYSICAL CHEMISTRY A, 117, 10544, (2013)

First author: Silverstein, Daniel W., Investigation of Linear and Nonlinear Raman Scattering for Isotopologues of Ru(bpy)(3)(2+),
JOURNAL OF PHYSICAL CHEMISTRY C, 117, 20855, (2013)

First author: Sundararajan, K., Complexes of acetylene-fluoroform: A matrix isolation and computational study,
JOURNAL OF MOLECULAR STRUCTURE, 1049, 69, (2013)

First author: Randles, Michael D., Syntheses of Pentanuclear Group 6 Iridium Clusters by Core Expansion of Tetranuclear Clusters with Ir(CO)(2)(eta(5)-C5Me4R) (R = H, Me),
INORGANIC CHEMISTRY, 52, 11256, (2013)

First author: Dube, Jonathan W., Synthesis of Zwitterionic Triphosphenium Transition Metal Complexes: A Boron Atom Makes The Difference,
INORGANIC CHEMISTRY, 52, 11438, (2013)

First author: Broeckaert, Lies, Reactivity of Dicoordinated Stannylones (Sn-0) versus Stannylenes (Sn-II): An Investigation Using DFT-Based Reactivity Indices,
CHEMPHYSCHEM, 14, 3233, (2013)

First author: Malecki, Jan G., Ruthenium(II) complexes with quinoline carboxylate as a co-ligand,
POLYHEDRON, 62, 188, (2013)

First author: Alegret, Nuria, Bingel-Hirsch Addition on Non-Isolated-Pentagon-Rule Gd3N@C-2n, (2n=82 and 84) Metallofullerenes: Products under Kinetic Control,
JOURNAL OF ORGANIC CHEMISTRY, 78, 9986, (2013)

First author: Duarte, Helio Anderson, Chemical Speciation of Metal Complexes from Chemical Shift Calculations: The Interaction of 2-Amino-N-hydroxypropanamide with V(V) in Aqueous Solution,
JOURNAL OF PHYSICAL CHEMISTRY B, 117, 11670, (2013)

First author: Stein, Matthias, Microbial hydrogen splitting in the presence of oxygen,
BIOCHEMICAL SOCIETY TRANSACTIONS, 41, 1317, (2013)

First author: Su, Jing, A Joint Photoelectron Spectroscopy and Theoretical Study on the Electronic Structure of UCl5- and UCl5,
CHEMISTRY-AN ASIAN JOURNAL, 8, 2489, (2013)

First author: Sheikhshoaie, Iran, Quantum chemical calculations and X-ray crystallographic studies of cis-dioxomolybdenum(VI) Schiff base complex,
ARABIAN JOURNAL OF CHEMISTRY, 6, 407, (2013)

First author: Zheng, Wei, The dynamic motion of a M (M = Ca, Yb) atom inside the C-74 (D (3h)) cage: a relativistic DFT study,
JOURNAL OF MOLECULAR MODELING, 19, 4521, (2013)

First author: Zamani, Mehdi, Quantitative analysis of intermolecular forces for hydrogen bond driven self-assembly of resorcinol and bis(pyridine) substituted ethylene cocrystals, before and after [2+2] dimerization,
STRUCTURAL CHEMISTRY, 24, 1597, (2013)

First author: Sherman, David M., Equilibrium isotopic fractionation of copper during oxidation/reduction, aqueous complexation and ore-forming processes: Predictions from hybrid density functional theory,
GEOCHIMICA ET COSMOCHIMICA ACTA, 118, 85, (2013)

First author: Paul, Satadal, Concurrent loss of aromaticity and onset of superexchange in Mg3Na2 with an increasing Na-Mg-3 distance,
THEORETICAL CHEMISTRY ACCOUNTS, 132, 85, (2013)

First author: Dar, Amna, Electronic structure analysis of rare earth ions Ce and Nd doped gallium nitride,
JOURNAL OF APPLIED PHYSICS, 114, 85, (2013)

First author: Orian, Laura, In Silico Design of Heteroaromatic Half-Sandwich Rh-I Catalysts for Acetylene [2+2+2] Cyclotrimerization: Evidence of a Reverse Indenyl Effect,
CHEMISTRY-A EUROPEAN JOURNAL, 19, 13337, (2013)

First author: Chulhai, Dhabih V., Determining Molecular Orientation With Surface-Enhanced Raman Scattering Using Inhomogenous Electric Fields,
JOURNAL OF PHYSICAL CHEMISTRY C, 117, 19622, (2013)

First author: van der Eide, Edwin F., Isolation of Two Agostic Isomers of an Organometallic Cation: Different Structures and Colors,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 52, 10190, (2013)

First author: Burgun, Alexandre, Straightforward Access to Tetrametallic Complexes with a Square Array by Oxidative Dimerization of Organometallic Wires,
ORGANOMETALLICS, 32, 5015, (2013)

First author: Dai, Wei, Synthesis and Properties of NHC-Supported Palladium(I) Dimers with Bridging Allyl, Cyclopentadienyl, and Indenyl Ligands,
ORGANOMETALLICS, 32, 5114, (2013)

First author: Waters, Jordan B., Group 12 Metal Complexes of N-Heterocyclic Ditopic Carbanionic Carbenes,
ORGANOMETALLICS, 32, 5190, (2013)

First author: Alperovich, Igor, Electronic Structure Assessment: Combined Density Functional Theory Calculations and Ru L-2,L-3-Edge X-ray Absorption Near-Edge Spectroscopy of Water Oxidation Catalyst,
JOURNAL OF PHYSICAL CHEMISTRY C, 117, 18994, (2013)

First author: Kobylianskii, Ilia J., Co-C Bond Energies in Adenosylcobinamide and Methylcobinamide in the Gas Phase and in Silico,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135, 13648, (2013)

First author: Wach, Amanda, Determination of the Structures of Molecularly Imprinted Polymers and Xerogels Using an Automated Stochastic Approach,
ANALYTICAL CHEMISTRY, 85, 8577, (2013)

First author: Wang, Xuefeng, Infrared Spectra of H2ThS and H2US in Noble Gas Matrixes: Enhanced H-An-S Covalent Bonding,
INORGANIC CHEMISTRY, 52, 10275, (2013)

First author: Baus, Johannes A., Neutral Six-Coordinate and Cationic Five-Coordinate Silicon(IV) Complexes with Two Bidentate Monoanionic N,S-Pyridine-2-thiolato(-) Ligands,
INORGANIC CHEMISTRY, 52, 10664, (2013)

First author: Moreno, Diego, Re-examination of the C6Li6 Structure: To Be, or not To Be Symmetric,
CHEMISTRY-A EUROPEAN JOURNAL, 19, 12668, (2013)

First author: Demont, Antoine, Unprecedented Electron-Poor Octahedral Ta-6 Clusters in a Solid-State Compound: Synthesis, Characterisations and Theoretical Investigations of Cs2BaTa6Br15O3,
CHEMISTRY-A EUROPEAN JOURNAL, 19, 12711, (2013)

First author: Bernhammer, Jan C., Electronic Structure Trends in N-Heterocyclic Carbenes (NHCs) with Varying Number of Nitrogen Atoms and NHC-Transition-Metal Bond Properties,
CHEMISTRY-A EUROPEAN JOURNAL, 19, 12892, (2013)

First author: Tian, Dongxu, A relativistic DFT study on the structure and property of M(M = Ba, Sr) @ C-74 (D-3h),
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1020, 57, (2013)

First author: Pandey, Krishna K., Bonding analysis of the neutral electrophilic phosphinidene complexes of vanadium and niobium [(eta(5)-C5H5)(CO)(3)M(PNR2)] (R = Me, Pr-i, Bu-t): A DFT study,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 740, 135, (2013)

First author: Hofener, Sebastian, Solvatochromic shifts from coupled-cluster theory embedded in density functional theory,
JOURNAL OF CHEMICAL PHYSICS, 139, 135, (2013)

First author: Lasoroski, Aurelie, Hyperfine interactions in a gadolinium-based MRI contrast agent: High-frequency modulations from ab initio simulations,
JOURNAL OF CHEMICAL PHYSICS, 139, 135, (2013)

First author: Filidou, Vasileia, Probing the C-60 triplet state coupling to nuclear spins inside and out,
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 371, 135, (2013)

First author: Rastrelli, Federico, Predicting the paramagnet-enhanced NMR relaxation of H-2 encapsulated in endofullerene nitroxides by density-functional theory calculations,
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, 371, 135, (2013)

First author: Day, Benjamin M., Normal-to-Abnormal Rearrangement and NHC Activation in Three-Coordinate Iron(II) Carbene Complexes,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135, 13338, (2013)

First author: El-Hamdi, Majid, Analysis of the Relative Stabilities of Ortho, Meta, and Para MClY(XC4H4)(PH3)(2) Heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO),
ORGANOMETALLICS, 32, 4892, (2013)

First author: Vila-Nadal, Laia, Polyoxometalate {W18O56XO6} Clusters with Embedded Redox-Active Main-Group Templates as Localized Inner-Cluster Radicals,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 52, 9695, (2013)

First author: Johnston, Karen E., A Study of Transition-Metal Organometallic Complexes Combining Cl-35 Solid-State NMR Spectroscopy and (35)ClNQR Spectroscopy and First-Principles DFT Calculations,
CHEMISTRY-A EUROPEAN JOURNAL, 19, 12396, (2013)

First author: Munusamy, Elango, Endohedral and exohedral complexes of substituted benzenes with carbon nanotubes and graphene,
JOURNAL OF CHEMICAL PHYSICS, 139, 12396, (2013)

First author: Zeng, Qun, Structures and optical absorptions of PbSe clusters from ab initio calculations,
JOURNAL OF CHEMICAL PHYSICS, 139, 12396, (2013)

First author: Fernandez, Israel, Reactivity in Nucleophilic Vinylic Substitution (SNV): SNV pi versus SNV sigma Mechanistic Dichotomy,
JOURNAL OF ORGANIC CHEMISTRY, 78, 8574, (2013)

First author: Liao, Meng-Sheng, Binding of O-2 and NO to Heme in Heme-Nitric Oxide/Oxygen-Binding (H-NOX) Proteins. A Theoretical Study,
JOURNAL OF PHYSICAL CHEMISTRY B, 117, 10103, (2013)

First author: Han Vinh Huynh, A Pd-II Complex Bearing a Benzimidazole-Derived Ligand with Potentially “Mesoionic and Remote” Character and Its Catalytic Activity,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2013, 4654, (2013)

First author: Su, Jing, Theoretical Studies on the Photoelectron and Absorption Spectra of MnO4- and TcO4-,
INORGANIC CHEMISTRY, 52, 9867, (2013)

First author: Barry, Brian M., Metal Complexes (M = Zn, Sn, and Pb) of 2-Phosphinobenzenethiolates: Insights into Ligand Folding and Hemilability,
INORGANIC CHEMISTRY, 52, 9875, (2013)

First author: Widdifield, Cory M., Multinuclear Solid-State Magnetic Resonance as a Sensitive Probe of Structural Changes upon the Occurrence of Halogen Bonding in Co-crystals,
CHEMISTRY-A EUROPEAN JOURNAL, 19, 11949, (2013)

First author: Srebro, Monika, Computational Analysis of Ti-47/49 NMR Shifts and Electric Field Gradient Tensors of Half-Titanocene Complexes: Structure-Bonding-Property Relationships,
CHEMISTRY-A EUROPEAN JOURNAL, 19, 12018, (2013)

First author: Yang, Zhiwei, Mechanistic Study on Ligand-Controlled Cobalt-Catalyzed Regioselectivity-Switchable Hydroarylation of Styrenes,
CHEMISTRY-A EUROPEAN JOURNAL, 19, 12093, (2013)

First author: Badu, Shyam, Quadrupolar NMR Spin Relaxation Calculated Using Ab Initio Molecular Dynamics: Group 1 and Group 17 Ions in Aqueous Solution,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 4074, (2013)

First author: Baldes, Alexander, Efficient two-component self-consistent field procedures and gradients: implementation in TURBOMOLE and application to Au-20(-),
MOLECULAR PHYSICS, 111, 2617, (2013)

First author: Thi Ai Nhung Nguyen, Structure and bonding of tetrylone complexes [(CO)(4)W{E(PPh3)(2)}] (E = C-Pb),
MOLECULAR PHYSICS, 111, 2640, (2013)

First author: Hauf, Christoph, Remanent Si-H Interactions in Late Transition Metal Silane Complexes,
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 639, 1996, (2013)

First author: Zhekova, Hristina, Density functional theory studies on the structure and electron distribution in the peroxide intermediate of the catalytic cycle of multicopper oxidases,
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 91, 847, (2013)

First author: Conradie, Jeanet, P(OPh)(3) substitution at [Rh(beta-diketonato)(cod)] complexes: The relationship between kinetics and frontier orbitals,
INORGANICA CHIMICA ACTA, 406, 211, (2013)

First author: Celik, Mehmet Ali, Exploiting the Twofold Donor Ability of Carbodiphosphoranes: Theoretical Studies of [(PPh3)(2)C -> EH2](q) (E-q=Be, B+, C2+, N3+, O4+) and Synthesis of the Dication [(Ph3P)(2)C = CH2](2+),
CHEMPLUSCHEM, 78, 1024, (2013)

First author: Shakourian-Fard, Mehdi, Structural and electronic properties of alkyl-trifluoroborate based ionic liquids: A theoretical study,
JOURNAL OF FLUORINE CHEMISTRY, 153, 96, (2013)

First author: Yang, Shuang-Yang, The influence of molecular solid packings on the photoluminescence and carrier transport properties for two bow-shaped thiophene compounds: a theoretical study,
THEORETICAL CHEMISTRY ACCOUNTS, 132, 96, (2013)

First author: Aviles, R., The spin significance in the capture and activation of N2O by small Rh nanoparticles,
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 376, 22, (2013)

First author: Dorovskikh, S. I., Deposition of Ni thin films from Ni(II) beta-diketonates derivatives with 1,3-diaminopropane,
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 74, 1204, (2013)

First author: Manna, Debashree, Enhancement in the Stability of 36-Atom Fullerene through Encapsulation of a Uranium Atom,
JOURNAL OF PHYSICAL CHEMISTRY C, 117, 17859, (2013)

First author: Shandilya, Ashutosh, A plausible mechanism for the antimalarial activity of artemisinin: A computational approach,
SCIENTIFIC REPORTS, 3, 17859, (2013)

First author: Pal, Rajat, Characterization of citrate capped gold nanoparticle-quercetin complex: Experimental and quantum chemical approach,
JOURNAL OF MOLECULAR STRUCTURE, 1046, 153, (2013)

First author: El-Hamdi, Majid, Comparison between Alkalimetal and Group 11 Transition Metal Halide and Hydride Tetramers: Molecular Structure and Bonding,
JOURNAL OF PHYSICAL CHEMISTRY A, 117, 8026, (2013)

First author: Barriuso, M. T., Origin of Small Barriers in Jahn-Teller Systems: Quantifying the Role of 3d-4s Hybridization in the Model System NaCl:Ni+,
INORGANIC CHEMISTRY, 52, 9338, (2013)

First author: Weinberger, David S., Isolation of Neutral Mono- and Dinuclear Gold Complexes of Cyclic (Alkyl)(amino)carbenes,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 52, 8964, (2013)

First author: Jamshidi, Zahra, Nature of closed- and open-shell interactions between noble metals and rare gas atoms,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 113, 1981, (2013)

First author: Duignan, Timothy T., A Continuum Solvent Model of the Multipolar Dispersion Solvation Energy,
JOURNAL OF PHYSICAL CHEMISTRY B, 117, 9412, (2013)

First author: Nizovtsev, A. S., Activation of C-H bond in methane by Pd atom from the bonding evolution theory perspective,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 1917, (2013)

First author: Hayes, Paul G., The Osmium-Silicon Triple Bond: Synthesis, Characterization, and Reactivity of an Osmium Silylyne Complex,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135, 11780, (2013)

First author: Parafiniuk, Monika, Origin of Binding of Ammonia-Borane to Transition-Metal-Based Catalysts: An Insight from the Charge and Energy Decomposition Method ETS-NOCV,
ORGANOMETALLICS, 32, 4103, (2013)

First author: Chalkley, Matthew J., Synthesis, Electronic Structure, and Reactivity of Palladium(I) Dimers with Bridging Allyl, Cyclopentadienyl, and Indenyl Ligands,
ORGANOMETALLICS, 32, 4223, (2013)

First author: Green, Katy, Synthesis and Characterization of Redox-Active Mononuclear Fe(kappa(2)-dppe)(eta(5)-C5Me5)-Terminated pi-Conjugated Wires,
ORGANOMETALLICS, 32, 4366, (2013)

First author: Ruiz-Serrano, Alvaro, A variational method for density functional theory calculations on metallic systems with thousands of atoms,
JOURNAL OF CHEMICAL PHYSICS, 139, 4366, (2013)

First author: Wodrich, Matthew D., Electronic Elements Governing the Binding of Small Molecules to a [Fe]-Hydrogenase Mimic,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 2013, 3993, (2013)

First author: Sarkar, Uttam K., Concentration dependent conformation of inosine on colloidal silver nanoparticles: A study by Raman, SERS and DFT calculation,
JOURNAL OF MOLECULAR STRUCTURE, 1045, 42, (2013)

First author: Yousef, T. A., Structural, spectral analysis and DNA studies of heterocyclic thiosemicarbazone ligand and its Cr(III), Fe(III), Co(II) Hg(II), and U(VI) complexes,
JOURNAL OF MOLECULAR STRUCTURE, 1045, 145, (2013)

First author: Lopez, Rafael, Improved Partition-Expansion of Two-Center Distributions Involving Slater Functions,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 1800, (2013)

First author: Franchini, Mirko, The Becke Fuzzy Cells Integration Scheme in the Amsterdam Density Functional Program Suite,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 1819, (2013)

First author: Seidu, Issaka, Role Played by Isopropyl Substituents in Stabilizing the Putative Triple Bond in Ar ‘ EEAr ‘ [E = Si, Ge, Sn; Ar ‘ = C6H3-2,6-(C6H3-2,6-Pr-2(i))(2)] and Ar*PbPbAr* [Ar* = C6H3-2,6-(C6H2-2,4,6-Pr-3(i))(2)],
INORGANIC CHEMISTRY, 52, 8378, (2013)

First author: Sharga, Olena V., Unprecedented Trapping of Difluorooctamolybdate Anions within an alpha-Polonium Type Coordination Network,
INORGANIC CHEMISTRY, 52, 8784, (2013)

First author: Guo, Yuan-Ru, Theoretical Study of Structural, Spectroscopic and Reaction Properties of trans-bis(imido) Uranium(VI) Complexes,
INORGANIC CHEMISTRY, 52, 9143, (2013)

First author: Huang, Jin-Dou, First-Principles Investigation of Anisotropic Electron and Hole Mobility in Heterocyclic Oligomer Crystals,
CHEMPHYSCHEM, 14, 2579, (2013)

First author: Baramov, Todor, Synthesis and Structural Characterization of Hexacoordinate Silicon, Germanium, and Titanium Complexes of the E-coli Siderophore Enterobactin,
CHEMISTRY-A EUROPEAN JOURNAL, 19, 10536, (2013)

First author: Di Carlo, Gabriele, Tetraaryl Zn-II Porphyrinates Substituted at -Pyrrolic Positions as Sensitizers in Dye-Sensitized Solar Cells: A Comparison with meso-Disubstituted Push-Pull Zn-II Porphyrinates,
CHEMISTRY-A EUROPEAN JOURNAL, 19, 10723, (2013)

First author: Gandubert, Aurore, Synthesis and Crystal Structure of the Azide K-4[Re6Se8i(N-3)(6)(a)]center dot 4H(2)O; Luminescence, Redox, and DFT Investigations of the [Re6Se8i(N-3)(6)(a)](4-) Cluster Unit,
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 639, 1756, (2013)

First author: Moussa, Mehdi El Sayed, Chiroptical Properties of Carbo[6]Helicene Derivatives Bearing Extended -Conjugated Cyano Substituents,
CHIRALITY, 25, 455, (2013)

First author: Patel, Dipti, Reductive assembly of cyclobutadienyl and diphosphacyclobutadienyl rings at uranium,
NATURE COMMUNICATIONS, 4, 455, (2013)

First author: Antoniotti, Paola, (HNg(+))(OH2) complexes (Ng = He-Xe): An ab initio and DFT theoretical investigation,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1017, 117, (2013)

First author: Liao, Meng-Sheng, Effects of local protein environment on the binding of diatomic molecules to heme in myoglobins. DFT and dispersion-corrected DFT studies,
JOURNAL OF MOLECULAR MODELING, 19, 3307, (2013)

First author: Guo, Yuan-Ru, Relativistic theoretical studies on hydrogen bonds and the electronic structure of aqueous solvated bis(uranyl) complex: an insight into explicit and/or implicit solvent effects,
JOURNAL OF MOLECULAR MODELING, 19, 3325, (2013)

First author: Li, Ping, Theoretical studies on the interaction mechanisms between tetrachloro-p-benzoquinone and hydrogen peroxide,
STRUCTURAL CHEMISTRY, 24, 1253, (2013)

First author: Cobeljic, Bozidar, Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide,
INORGANICA CHIMICA ACTA, 404, 5, (2013)

First author: Renaud, Nicolas, Quantum Interferences and Electron Transfer in Photosystem I,
JOURNAL OF PHYSICAL CHEMISTRY A, 117, 5899, (2013)

First author: Goeltl, Florian, What Makes Copper-Exchanged SSZ-13 Zeolite Efficient at Cleaning Car Exhaust Gases?,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4, 2244, (2013)

First author: Garcia-Fernandez, Pablo, Compounds Containing Tetragonal Cu2+ Complexes: Is the d(x2-y2)-d(3z2-r2) Gap a Direct Reflection of the Distortion?,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4, 2385, (2013)

First author: Murata, Kei, Revelation of the Photoactive Species in the Photocatalytic Dimerization of alpha-Methylstyrene by a Dinuclear Ruthenium-Palladium Complex,
INORGANIC CHEMISTRY, 52, 8030, (2013)

First author: Jawiczuk, Magdalena, Dimolybdenum Tetracarboxylates as Auxiliary Chromophores in Chiroptical Studies of vic-Diols,
INORGANIC CHEMISTRY, 52, 8250, (2013)

First author: Benson, Eric E., Structural and spectroscopic studies of reduced [Re(bpy-R)(CO)(3)](-1) species relevant to CO2 reduction,
POLYHEDRON, 58, 229, (2013)

First author: Pellarin, Kyle R., Oxidation of a Dimethylplatinum(II) Complex with Oxaziridines: A Hemiaminal Intermediate but No Oxo Complex,
ORGANOMETALLICS, 32, 3604, (2013)

First author: Zabula, Alexander V., Silicon in a Negatively Charged Shell: Anions of Spirosilabifluorene,
ORGANOMETALLICS, 32, 3760, (2013)

First author: Choi, Seung-Hoon, Amorphous Zinc Stannate (Zn2SnO4) Nanofibers Networks as Photoelectrodes for Organic Dye-Sensitized Solar Cells,
ADVANCED FUNCTIONAL MATERIALS, 23, 3146, (2013)

First author: Hjertenaes, Eirik, Assessment of density functionals for van der Waals complexes of sodium and benzene,
MOLECULAR PHYSICS, 111, 1211, (2013)

First author: Rinaldi, John Michael, A discrete interaction model/quantum mechanical method for simulating nonlinear optical properties of molecules near metal surfaces,
MOLECULAR PHYSICS, 111, 1322, (2013)

First author: Smalo, Hans S., Combined nonmetallic electronegativity equalisation and point-dipole interaction model for the frequency-dependent polarisability,
MOLECULAR PHYSICS, 111, 1470, (2013)

First author: Gross, Lynn, The angular dependence of spin-state energy splittings in the Fe2O22+ core,
MOLECULAR PHYSICS, 111, 1482, (2013)

First author: Chong, Delano P., Density functional theory study of allopurinol,
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 91, 637, (2013)

First author: Foerster, Daniela, Donor-Free Phosphenium-Metal(0)-Halides with Unsymmetrically Bridging Phosphenium Ligands,
INORGANIC CHEMISTRY, 52, 7699, (2013)

First author: Elder, Philip J. W., Chalcogenation of the 1,4-C2P4 Ring: Oxidation, Isomerization, Insertion, and Ring Contraction,
INORGANIC CHEMISTRY, 52, 7791, (2013)

First author: Bauer, Tobias, Ternary Rare-Earth Transition-Metal Polyhydride Cluster Compounds,
CHEMISTRY-A EUROPEAN JOURNAL, 19, 8732, (2013)

First author: Hamilton, Alex, Mechanisms of Catalysis in Confined Spaces: Hydrogenation of Norbornadiene with a Rhodium Complex included in a Self-Folding Cavitand,
CURRENT ORGANIC CHEMISTRY, 17, 1499, (2013)

First author: Zhu, Hongjuan, The effects of the ligand, central metal, and solvent on the O-2 binding of non-precious metal catalyst model systems: An ab initio study,
ELECTROCHIMICA ACTA, 101, 293, (2013)

First author: Dyduch, Karol, ETS-NOCV description of sigma-hole bonding,
JOURNAL OF MOLECULAR MODELING, 19, 2747, (2013)

First author: Barngrover, Brian M., Oxidation of Gold Clusters by Thiols,
JOURNAL OF PHYSICAL CHEMISTRY A, 117, 5377, (2013)

First author: Manna, Arun K., Computational Studies on Non-covalent Interactions of Carbon and Boron Fullerenes with Graphene,
CHEMPHYSCHEM, 14, 1844, (2013)

First author: Cheng, Hong-Ye, Adsorption of a single Pt atom on polyaromatic hydrocarbons from first-principle calculations,
CHEMICAL PHYSICS LETTERS, 575, 76, (2013)

First author: Albrecht, Florian, Formation and Characterization of a Molecule-Metal-Molecule Bridge in Real Space,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135, 9200, (2013)

First author: Ciesielski, Artur, Self-Assembly of N-3-Substituted Xanthines in the Solid State and at the Solid-Liquid Interface,
LANGMUIR, 29, 7283, (2013)

First author: Ivanova, Maria V., Synthesis and Lewis Acid Properties of (ReO3F)(infinity) and the X-ray Crystal Structures of (HF)(2)ReO3F center dot HF and [N(CH3)(4)](2)[{ReO3(mu-F)}(3)(mu(3)-O)]center dot CH3CN,
INORGANIC CHEMISTRY, 52, 6806, (2013)

First author: Aramburu, J. A., Cu2+ in Layered Compounds: Origin of the Compressed Geometry in the Model System K2ZnF4:Cu2+,
INORGANIC CHEMISTRY, 52, 6923, (2013)

First author: Rogachev, Andrey Yu., Hypervalent Compounds as Ligands: I-3-Anion Adducts with Transition Metal Pentacarbonyls,
INORGANIC CHEMISTRY, 52, 7161, (2013)

First author: Laidlaw, W. Michael, 140 H/D Isotopomers Identified by Long-Range NMR Hyperfine Shifts in Ruthenium(III) Ammine Complexes. Hyperconjugation in Ru-NH3 Bonding,
INORGANIC CHEMISTRY, 52, 7280, (2013)

First author: Guidez, Emilie B., Diameter Dependence of the Excitation Spectra of Silver and Gold Nanorods,
JOURNAL OF PHYSICAL CHEMISTRY C, 117, 12325, (2013)

First author: Wang Guang-Yu, Theoretical Study on the Carrier Transport Properties of Indolo[3,2-b]carbazole Derivatives,
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 34, 1490, (2013)

First author: Das, Animesh, Tris(alkyne) and Bis(alkyne) Complexes of Coinage Metals: Synthesis and Characterization of (cyclooctyne)(3)M+ (M = Cu, Ag) and (cyclooctyne)(2)Au+ and Coinage Metal (M = Cu, Ag, Au) Family Group Trends,
ORGANOMETALLICS, 32, 3135, (2013)

First author: Jones, Gavin O., Computational Investigations on Base-Catalyzed Diaryl Ether Formation,
JOURNAL OF ORGANIC CHEMISTRY, 78, 5436, (2013)

First author: Mei, Yuan, Complexation of gold in S-3(-)-rich hydrothermal fluids: Evidence from ab-initio molecular dynamics simulations,
CHEMICAL GEOLOGY, 347, 34, (2013)

First author: Wolters, Lando P., Nonlinear d(10)-ML2 Transition-Metal Complexes,
CHEMISTRYOPEN, 2, 106, (2013)

First author: Ji, Min, The Electronically Excited-State of the MFU-4 [Zn5Cl4(BBTA)(3)] Metal-Organic Frameworks: Time-Dependent Density Functional Theory Study,
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 10, 1477, (2013)

First author: Rodriguez, Juan I., Molecular (global) and atom-in-cluster (local) polarizabilities of medium-size gold nanoclusters: isomer structure effects,
EUROPEAN PHYSICAL JOURNAL D, 67, 1477, (2013)

First author: Thellamurege, Nandun, Water Complexes of Cytochrome P450: Insights from Energy Decomposition Analysis,
MOLECULES, 18, 6782, (2013)

First author: Krykunov, Mykhaylo, Self-consistent Formulation of Constricted Variational Density Functional Theory with Orbital Relaxation. Implementation and Applications,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 2761, (2013)

First author: Kaszuba, Karol, Parameterization of the prosthetic redox centers of the bacterial cytochrome bc(1) complex for atomistic molecular dynamics simulations,
THEORETICAL CHEMISTRY ACCOUNTS, 132, 2761, (2013)

First author: Elder, Philip J. W., Experimental and Computational Investigations of Tautomerism and Fluxionality in PCP- and PNP-Bridged Heavy Chalcogenides,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 132, 2867, (2013)

First author: Lee, Choongkeun, Effects of Mn doping on (TiO2)(n) (n=2-5) complexes,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1013, 32, (2013)

First author: Wiegand, Thomas, Solid state NMR studies and chemical shift calculations of a gold(I) complex with a diphosphacyclobutadiene cobaltate sandwich anion,
SOLID STATE NUCLEAR MAGNETIC RESONANCE, 53, 13, (2013)

First author: Peric, Marko, Spherical aromaticity of Jahn-Teller active fullerene ions,
MONATSHEFTE FUR CHEMIE, 144, 817, (2013)

First author: Hnyk, Drahomir, Expanding the structural chemistry of the weakly coordinating closo-carborane CB11H12 (-): its monoiodo derivatives with and without C (5v) symmetry,
STRUCTURAL CHEMISTRY, 24, 927, (2013)

First author: Schott, Eduardo, Molecular properties of two related families of substituted [Ru(2,2 ‘:6 ‘,2 ”-Terpyridine)(2)](2+) for application as sensitizers in dye-sensitized solar cells,
DYES AND PIGMENTS, 97, 455, (2013)

First author: Goldsmith, Bryan R., Isolated catalyst sites on amorphous supports: A systematic algorithm for understanding heterogeneities in structure and reactivity,
JOURNAL OF CHEMICAL PHYSICS, 138, 455, (2013)

First author: Ma, Zhibo, Photocatalytic Dissociation of Ethanol on TiO2(110) by Near-Band-Gap Excitation,
JOURNAL OF PHYSICAL CHEMISTRY C, 117, 10336, (2013)

First author: Raju, Muralikrishna, ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces,
JOURNAL OF PHYSICAL CHEMISTRY C, 117, 10558, (2013)

First author: Kandada, Ajay Ram Srimath, Role of Hot Singlet Excited States in Charge Generation at the Black Dye/TiO2 Interface,
ACS APPLIED MATERIALS & INTERFACES, 5, 4334, (2013)

First author: Matovic, Zoran D., Configurational, LFDFT and NBO analysis of chromium(III) complexes of edta-type ligands,
POLYHEDRON, 55, 131, (2013)

First author: Pandey, Krishna K., Nature of M-(eta(2)-H-SiR2) bonds in chromium, molybdenum and tungsten complexes [(eta(5)-C5H5)(dmpe)M(eta(2)-H-SiR2)] and [(eta(5)-C5H5)(CO)(2)M(eta(2)-H-SiMe2)]: A theoretical study,
POLYHEDRON, 55, 241, (2013)

First author: Moustafa, Mohamed E., Photoswitchable Organoplatinum(IV) Complexes,
ORGANOMETALLICS, 32, 2552, (2013)

First author: Aseman, Marzieh Dadkhah, Secondary Kinetic Isotope Effects in Oxidative Addition of Benzyl Bromide to Dimethylplatinum(II) Complexes,
ORGANOMETALLICS, 32, 2593, (2013)

First author: Angel Espinosa-Jalapa, Noel, Coordination of 12-Electron Organometallic Fragments to the Arene Ring of Nonsymmetric Group 10 POCOP Pincer Complexes,
ORGANOMETALLICS, 32, 2661, (2013)

First author: Muratov, Dmitry V., Monocationic mu-Diborolyl Triple-Decker Complexes [CpCo(mu-1,3-C3B2Me5)M(ring)](+): Synthesis, Structures, and Electrochemistry,
ORGANOMETALLICS, 32, 2713, (2013)

First author: Li, Peng, Ab Initio Molecular Dynamics Study of the Reaction of U+ and U2+ with H2O in the Gas Phase: Direct Classical Trajectory Calculations,
JOURNAL OF PHYSICAL CHEMISTRY A, 117, 3761, (2013)

First author: Park, Kiyoung, Combined Spectroscopic and Computational Analysis of the Vibrational Properties of Vitamin B-12 in its Co3+, Co2+, and Co1+ Oxidation States,
JOURNAL OF PHYSICAL CHEMISTRY B, 117, 5397, (2013)

First author: Perras, Frederic A., Measuring dipolar and J coupling between quadrupolar nuclei using double-rotation NMR,
JOURNAL OF CHEMICAL PHYSICS, 138, 5397, (2013)

First author: Visser, Bradley R., Spectroscopic observation of gold-dicarbide: Photodetachment and velocity map imaging of the AuC2 anion,
JOURNAL OF CHEMICAL PHYSICS, 138, 5397, (2013)

First author: Turbervill, Robert S. P., An Asymmetrically Derivatized 1,2,3-Triphospholide: Synthesis and Reactivity of the 4-(2 ‘-Pyridyl)-1,2,3-triphospholide Anion,
INORGANIC CHEMISTRY, 52, 5527, (2013)

First author: Taylor, Robert E., A Combined NMR and DFT Study of Narrow Gap Semiconductors: The Case of PbTe,
JOURNAL OF PHYSICAL CHEMISTRY C, 117, 8959, (2013)

First author: Zhang, Zhengyan, The Stabilization Effect of Dielectric Constant and Acidic Amino Acids on Arginine-Arginine (Arg-Arg) Pairings: Database Survey and Computational Studies,
JOURNAL OF PHYSICAL CHEMISTRY B, 117, 4827, (2013)

First author: Cozzolino, Anthony F., The role of the Lewis acid-base properties in the supramolecular association of 1,2,5-chalcogenadiazoles,
CANADIAN JOURNAL OF CHEMISTRY, 91, 338, (2013)

First author: Pinter, Balazs, Revealing the Origins of Electrophilic Reactivity and Regioselectivity of Linear Acenes Using Interaction Energy Decomposition Potentials,
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 91, 2994, (2013)

First author: Seth, Michael, Modeling Transition Metal Reactions with Range-Separated Functionals,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 2286, (2013)

First author: Kiewisch, Karin, Quantum-Chemical Electron Densities of Proteins and of Selected Protein Sites from Subsystem Density Functional Theory,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 2425, (2013)

First author: Cozzolino, Anthony F., ChalcogenNitrogen Secondary Bonding Interactions in the Gas Phase Spectrometric Detection of Ionized Benzo-2,1,3-telluradiazole Dimers,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 9, 2751, (2013)

First author: Zhao, Yin, Solubility Measurements and Prediction of Coenzyme Q10 Solubility in Different Solvent Systems,
JOURNAL OF SOLUTION CHEMISTRY, 42, 764, (2013)

First author: Nebbache, Nadia, Theoretical analysis of the structure and bonding in electron-rich edge-bridged octahedral tungsten chloride clusters,
SOLID STATE SCIENCES, 19, 150, (2013)

First author: Holzmann, Nicole, Comparative Study of Phosphine and N-Heterocyclic Carbene Stabilized Group 13 Adducts [L(EH3)] and [L-2(E2Hn)],
CHEMISTRY-A EUROPEAN JOURNAL, 19, 6467, (2013)

First author: Belosevic, Svetlana, Preparation, configurational and DFT-NBO analysis of nickel(II) complexes with edta-type ligands containing six-membered backbone ring: crystal structure of [Ni(H2O)(6)][Ni(1,3-pdta)]center dot 2H(2)O,
JOURNAL OF COORDINATION CHEMISTRY, 66, 1730, (2013)

First author: Lukose, Binit, Stability and electronic properties of 3D covalent organic frameworks,
JOURNAL OF MOLECULAR MODELING, 19, 2143, (2013)

First author: Krishnamoorthy, Bellie Sundaram, Electronic, geometrical, and thermochemical studies on group-14 element-diruthenaborane cluster compounds: a theoretical investigation,
THEORETICAL CHEMISTRY ACCOUNTS, 132, 2143, (2013)

First author: Graham, John P., Derivation of ligand sigma- and pi-bonding parameters from density functional theoretical calculations and Bursten ligand additivity relationships,
JOURNAL OF COORDINATION CHEMISTRY, 66, 1477, (2013)

First author: Xi, Hong-Wei, Hydrogen bond and internal rotations barrier: DFT study on heavier group-14 analogues of formamide,
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 26, 420, (2013)

First author: Zhang, Bing, An efficient strategy for improving carrier transport performance – Introducing fluorine into aryl substituted tetracene,
ORGANIC ELECTRONICS, 14, 1359, (2013)

First author: Aramburu, J. A., Colour due to Cr3+ ions in oxides: a study of the model system MgO:Cr3+,
JOURNAL OF PHYSICS-CONDENSED MATTER, 25, 1359, (2013)

First author: Olea Ulloa, Carolina, Theoretical study of the binding strength and magnetical response properties involved in the formation of the pi-donor/pi-acceptor [TTF-CBPQT](4+) host-guest system,
POLYHEDRON, 54, 119, (2013)

First author: Vedha, Swaminathan Angeline, On the Nature of Hypercoordination in Dihalogenated Perhalocyclohexasilanes,
JOURNAL OF PHYSICAL CHEMISTRY A, 117, 3529, (2013)

First author: Purcell, Walter, Characterization of acetylacetonato carbonyl dipheny1-2-pyridylphosphine rhodium(I): Comparison with other carbonyl complexes,
JOURNAL OF MOLECULAR STRUCTURE, 1038, 220, (2013)

First author: Wiese, Stefan, beta-Diketiminato Nickel Imides in Catalytic Nitrene Transfer to Isocyanides,
ORGANOMETALLICS, 32, 2300, (2013)

First author: Zarate, Ximena, A family of octahedral molybdenum cluster complexes [Mo6Cl8(H2O)(n)(OH)(6-n)](n-2) with n=0-6 as a pH-sensors: A theoretical study,
CHEMICAL PHYSICS LETTERS, 567, 39, (2013)

First author: Woodward, W. Hunter, Carbonyl Bond Cleavage by Complementary Active Sites,
JOURNAL OF PHYSICAL CHEMISTRY C, 117, 7445, (2013)

First author: Adams, Richard D., Tetraruthenium carbonyl complexes containing germyl and stannyl ligands from the reactions of Ru-4(CO)(13)(mu-H)(2) with HGePh3 and HSnPh3,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 730, 20, (2013)

First author: Mandal, Tarun K., An Interplay of Cooperativity between Cation center dot center dot center dot pi, Anion center dot center dot center dot pi and C-H center dot center dot center dot Anion Interactions,
CHEMPHYSCHEM, 14, 1149, (2013)

First author: Jissy, A. K., Molecular Switching Behavior in Isosteric DNA Base Pairs,
CHEMPHYSCHEM, 14, 1219, (2013)

First author: Davari, N., Excitation energies and ionization potentials at high electric fields for molecules relevant for electrically insulating liquids,
JOURNAL OF APPLIED PHYSICS, 113, 1219, (2013)

First author: van der Eide, Edwin F., Metal-Centered 17-Electron Radicals CpM(CO)(3)(center dot) (M = Cr, Mo, W): A Combined Negative Ion Photoelectron Spectroscopic and Theoretical Study,
ORGANOMETALLICS, 32, 2084, (2013)

First author: Broeckaert, Lies, Combined NMR and DFT Study on the Complexation Behavior of Lappert’s Tin(II) Amide,
ORGANOMETALLICS, 32, 2121, (2013)

First author: Turbervill, Robert S. P., Synthesis and Characterization of Free and Coordinated 1,2,3-Tripnictolide Anions,
ORGANOMETALLICS, 32, 2234, (2013)

First author: Kazaryan, Andranik, Assessment of density functional methods for reaction energetics: Iridium-catalyzed water oxidation as case study,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 870, (2013)

First author: Safi, Zaki S., Protonation of 5-methylhydantoin and its thio derivatives in the gas phase: A theoretical study,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 113, 908, (2013)

First author: Benmachiche, Akila, Electronic structure and coordination chemistry of phenanthridine ligand in first-row transition metal complexes: A DFT study,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 113, 985, (2013)

First author: Koenig, Carolin, Exciton Coupling Mechanisms Analyzed with Subsystem TDDFT: Direct vs Pseudo Exchange Effects,
JOURNAL OF PHYSICAL CHEMISTRY B, 117, 3480, (2013)

First author: Renaud, Nicolas, Mapping the Relation between Stacking Geometries and Singlet Fission Yield in a Class of Organic Crystals,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4, 1065, (2013)

First author: Al Ouahabi, Abdelaziz, Experimental and Theoretical Study of the n-Doped Successive Polyanions of Oligocruciform Molecular Wires: Up to Five Units of Charge,
CHEMPHYSCHEM, 14, 958, (2013)

First author: Reimann, Sebastian, 3-Pyrenylacrylates: Synthetic, Photophysical, Theoretical and Electrochemical Investigations,
ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES, 68, 367, (2013)

First author: Kaminski, Radoslaw, CLUSTERGEN: a program for molecular cluster generation from crystallographic data,
JOURNAL OF APPLIED CRYSTALLOGRAPHY, 46, 540, (2013)

First author: Gao, Wei, From clusters to liquid: what are the preferred ways for benzene and pyrrole to interact?,
THEORETICAL CHEMISTRY ACCOUNTS, 132, 540, (2013)

First author: Justaud, Frederic, Hybrid Molecular Systems Containing Tetrathiafulvalene and Iron-Alkynyl Electrophores: Five-Component Functional Molecules Obtained from C-H Bond Activation,
CHEMISTRY-A EUROPEAN JOURNAL, 19, 5742, (2013)

First author: Zarzycki, Bartosz, P4 Activation at Ni0: Selective Formation of an NHC-Stabilized, Dinuclear Nickel Complex [Ni2(iPr2Im)4(,2:2-P2)],
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 19, 2051, (2013)

First author: Liu, Yan-Chun, Structural and Bonding Analyses on a Homologous Metal-Metal Bond Guest-Host Series M2@C50X10 (M = Zn, Cd, Hg; X = CH, N, B),
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 19, 2220, (2013)

First author: Alegret, Nuria, Bingel-Hirsch Addition on Endohedral Metallofullerenes: Kinetic Versus Thermodynamic Control,
CHEMISTRY-A EUROPEAN JOURNAL, 19, 5061, (2013)

First author: Ndambuki, Sylvester, A Theoretical Analysis of Supported Quintuple and Quadruple Chromium-Chromium Bonds,
INORGANIC CHEMISTRY, 52, 3860, (2013)

First author: Aparicio, Pablo A., Tungsten Redox Waves in [XMW11O40](n-) (X = P, Si, Al and M = W, Mo, V, Nb, Ti) Keggin Compounds – Effect of Localised/Delocalised Charges,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 52, 1910, (2013)

First author: Garcia-Borras, Marc, DielsAlder and Retro-DielsAlder Cycloadditions of (1,2,3,4,5-Pentamethyl)cyclopentadiene to La@C-2v-C-82: Regioselectivity and Product Stability,
CHEMISTRY-A EUROPEAN JOURNAL, 19, 4468, (2013)

First author: Tian, Dongxu, Dynamic motion of La atom inside the C-74 (D (3h)) cage: a relativistic DFT study,
JOURNAL OF MOLECULAR MODELING, 19, 1591, (2013)

First author: Zhang, Ji, Cyano or o-nitrophenyl? Which is the optimal electron-withdrawing group for the acrylic acid acceptor of D-pi-A sensitizers in DSSCs? A density functional evaluation,
JOURNAL OF MOLECULAR MODELING, 19, 1597, (2013)

First author: Matovic, Zoran D., Antitumor effects of a tetradentate amido-carboxylate ligands and corresponding square-planar palladium(II) complexes toward some cancer cells. Crystal structure, DFT modeling and ligand to DNA probe Docking simulation,
JOURNAL OF INORGANIC BIOCHEMISTRY, 121, 134, (2013)

First author: Broniatowski, Marcin, Self-organization of non-amphiphilic molecules. Studies of thin films of long-chain homologous dialkylthioethers at the water/air interface,
JOURNAL OF COLLOID AND INTERFACE SCIENCE, 395, 176, (2013)

First author: Rodriguez, Juan I., An efficient method for computing the QTAIM topology of a scalar field: The electron density case,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 681, (2013)

First author: Szatylowicz, Halina, Complexes of 4-substituted phenolates with HF and HCN: Energy decomposition and electronic structure analyses of hydrogen bonding,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 696, (2013)

First author: Gupta, Karthick Babu Sai Sankar, Bacteriopheophytin a in the Active Branch of the Reaction Center of Rhodobacter sphaeroides Is Not Disturbed by the Protein Matrix as Shown by C-13 Photo-CIDNP MAS NMR,
JOURNAL OF PHYSICAL CHEMISTRY B, 117, 3287, (2013)

First author: Wang, Gang, Experimental and theoretical investigations on the tautomerism of 1-phenyl-2-thiobarbituric acid and its methylation reaction,
JOURNAL OF MOLECULAR STRUCTURE, 1036, 372, (2013)

First author: Adams, Richard D., Dynamic Rotation of Bridging Aryl Ligands in Unsaturated Metal Carbonyl Cluster Complexes,
ORGANOMETALLICS, 32, 1587, (2013)

First author: Mousavi, Masoumeh, Bonding Analysis of the Trimethylenemethane (TMM) Complexes [(eta(6)-C6H6)M-TMM] (M = Fe, Ru, Os), [(eta(5)-C5H5)M-TMM] (M = Co, Rh, Ir), and [(eta(4)-C4H4)M-TMM] (M = Ni, Pd, Pt),
ORGANOMETALLICS, 32, 1743, (2013)

First author: Danopoulos, Andreas A., Angular Distortions at Benzylic Carbons Due to Intramolecular Polarization-Induced Metal-Arene Interactions: A Case Study with Open-Shell Chromium(II) NHC Complexes,
ORGANOMETALLICS, 32, 1842, (2013)

First author: Burgun, Alexandre, Oxidative Activation of Aryldiynyl-Iron Complexes: Regioselective Dimerization,
ORGANOMETALLICS, 32, 1866, (2013)

First author: Cimpoesu, Fanica, New insights in the bonding regime and ligand field in Wernerian complexes. A density functional study,
POLYHEDRON, 52, 183, (2013)

First author: Petersen, Montana V., Fluorinated phenolates in monomeric and dimeric Co(II) compounds,
POLYHEDRON, 52, 276, (2013)

First author: Randles, Michael D., Mixed-metal cluster chemistry: 32. Synthesis, structure, and reactivity of a trimetallic molybdenum-iridium carbonyl cluster possessing a mu(3)-eta(2)-benzyne ligand,
POLYHEDRON, 52, 957, (2013)

First author: Wang, Shi, Tetragonally compressed high-spin Mn(III) Schiff base complex: Synthesis, crystal structure, magnetic properties and theoretical calculations,
POLYHEDRON, 52, 1199, (2013)

First author: Pandey, Krishna K., Bonding energy analysis in cationic borylene complexes of palladium and platinum: A theoretical study,
POLYHEDRON, 52, 1431, (2013)

First author: Zhao, Lijuan, Structure and Bonding in MPb5- (M = Cu, Ag, and Au): A Combined Investigation by Theoretical Calculations and Photoelectron Imaging Spectroscopy,
JOURNAL OF PHYSICAL CHEMISTRY A, 117, 2325, (2013)

First author: Jissy, A. K., What Stabilizes the LinPn Inorganic Double Helices?,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 4, 1018, (2013)

First author: Zijlstra, Hester, Stereodivergent S(N)2@P Reactions of Borane Oxazaphospholidines: Experimental and Theoretical Studies,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135, 4483, (2013)

First author: Jackson, Timothy A., Geometric and Electronic Structures of Manganese-Substituted Iron Superoxide Dismutase,
INORGANIC CHEMISTRY, 52, 3356, (2013)

First author: Ndambuki, Sylvester, An analysis of unsupported triple and quadruple metal-metal bonds between two homonuclear group 6 transition elements based on the combined natural orbitals for chemical valence and extended transition state method,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 113, 753, (2013)

First author: Ramanantoanina, Harry, Density functional theory study of the multimode Jahn-Teller problem in the fullerene anion,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 113, 802, (2013)

First author: Andjelkovic, Ljubica, The choice of the exchange-correlation functional for the determination of the jahnteller parameters by the density functional theory,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 113, 859, (2013)

First author: Aruda, Kenneth O., Identification of parameters through which surface chemistry determines the lifetimes of hot electrons in small Au nanoparticles,
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 110, 4212, (2013)

First author: Labouille, Stephanie, Theoretical Insights into the Nature of Divalent Lanthanide-Ligand Interactions,
ORGANOMETALLICS, 32, 1265, (2013)

First author: Lin Yan, Density Functional Theory Studies on the Second-order Nonlinear Optical Properties of [V12O32](4-) and Its Alkali Metal Cation and Protonated Derivatives,
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 34, 615, (2013)

First author: Beyhan, S. Maya, Bond energy decomposition analysis for subsystem density functional theory,
JOURNAL OF CHEMICAL PHYSICS, 138, 615, (2013)

First author: Verzijl, C. J. O., Applicability of the wide-band limit in DFT-based molecular transport calculations,
JOURNAL OF CHEMICAL PHYSICS, 138, 615, (2013)

First author: Pickup, David F., Influence of Axial and Peripheral Ligands on the Electronic Structure of Titanium Phthalocyanines,
JOURNAL OF PHYSICAL CHEMISTRY C, 117, 4410, (2013)

First author: Wang, Wenguang, Isolation of a Mixed Valence Diiron Hydride: Evidence for a Spectator Hydride in Hydrogen Evolution Catalysis,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135, 3633, (2013)

First author: Moonshiram, Dooshaye, Experimental demonstration of radicaloid character in a Ru-V=O intermediate in catalytic water oxidation,
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 110, 3765, (2013)

First author: Zendaoui, Saber-Mustapha, Molecular properties and electronic structure of phenazine ligand in binuclear molybdenum and manganese metal complexes: A density functional theory study,
POLYHEDRON, 51, 123, (2013)

First author: Conradie, Jeanet, A DFT study of the reactivity of beta-diketonato-1,5-cyclo-octadieneiridium(I) complexes,
POLYHEDRON, 51, 164, (2013)

First author: El-Hamdi, Majid, X2Y2 Isomers: Tuning Structure and Relative Stability through Electronegativity Differences (X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te),
INORGANIC CHEMISTRY, 52, 2458, (2013)

First author: Smieja, Jonathan M., Manganese as a Substitute for Rhenium in CO2 Reduction Catalysts: The Importance of Acids,
INORGANIC CHEMISTRY, 52, 2484, (2013)

First author: Chen, Xin, The Interactions of Oxygen with Small Gold Clusters on Nitrogen-Doped Graphene,
MOLECULES, 18, 3279, (2013)

First author: Bordiga, Silvia, Reactivity of Surface Species in Heterogeneous Catalysts Probed by In Situ X-ray Absorption Techniques,
CHEMICAL REVIEWS, 113, 1736, (2013)

First author: Mahadevi, A. Subha, Cation-pi Interaction: Its Role and Relevance in Chemistry, Biology, and Material Science,
CHEMICAL REVIEWS, 113, 2100, (2013)

First author: Shi, Jianwu, Intermolecular interactions in organic semiconductors based on annelated beta-oligothiophenes and their effect on the performance of organic field-effect transistors,
ORGANIC ELECTRONICS, 14, 934, (2013)

First author: Risthaus, Tobias, Benchmarking of London Dispersion-Accounting Density Functional Theory Methods on Very Large Molecular Complexes,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 1580, (2013)

First author: Koenig, Carolin, Protein Effects on the Optical Spectrum of the Fenna-Matthews-Olson Complex from Fully Quantum Chemical Calculations,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9, 1808, (2013)

First author: Gao, Wei, Natures of benzene-water and pyrrole-water interactions in the forms of sigma and pi types: theoretical studies from clusters to liquid mixture,
JOURNAL OF MOLECULAR MODELING, 19, 1273, (2013)

First author: Trifonova, Eveniya A., Synthesis and structures of cationic bis(arene) rhenium complexes,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 727, 60, (2013)

First author: Lang, Xiu-Feng, Theoretical investigation on surface-enhanced Raman evidence for conformation transition of dimercaptoazobenzene adsorbed on gold nanoclusters,
JOURNAL OF RAMAN SPECTROSCOPY, 44, 425, (2013)

First author: Pastore, Mariachiara, Modeling Excited States and Alignment of Energy Levels in Dye-Sensitized Solar Cells: Successes, Failures, and Challenges,
JOURNAL OF PHYSICAL CHEMISTRY C, 117, 3685, (2013)

First author: Trushin, Egor V., Anion-radical oxygen centers in small (AgO)(n) clusters: Density functional theory predictions,
CHEMICAL PHYSICS LETTERS, 560, 37, (2013)

First author: Oehninger, Luciano, Novel titanocene derived from a partially alkylated s-indacene: Synthesis, characterization and comparative study with its zirconium analog,
INORGANICA CHIMICA ACTA, 396, 35, (2013)

First author: Lonie, David C., Metallization of magnesium polyhydrides under pressure,
PHYSICAL REVIEW B, 87, 35, (2013)

First author: Mulet-Gas, Marc, Relevance of Thermal Effects in the Formation of Endohedral Metallofullerenes: The Case of Gd3N@C-s(39663)-C-82 and Other Related Systems,
INORGANIC CHEMISTRY, 52, 1954, (2013)

First author: Daumann, Lena J., Synthesis, Magnetic Properties, and Phosphoesterase Activity of Dinuclear Cobalt(II) Complexes,
INORGANIC CHEMISTRY, 52, 2029, (2013)

First author: Manivannan, C., Studies on the inclusion behavior of 9-Aminoacridine into cyclodextrins: Spectroscopic and theoretical evidences,
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 103, 18, (2013)

First author: Mara, Michael W., Effects of Electronic and Nuclear Interactions on the Excited-State Properties and Structural Dynamics of Copper(I) Diimine Complexes,
JOURNAL OF PHYSICAL CHEMISTRY B, 117, 1921, (2013)

First author: Zarate, Ximena, Effects of the peripheral substituents (-NH2, -OH, -CH3, -H, -C6H5, -Cl, -CO2H and -NO2) on molecular properties of a Ni-Porphyrazine dimers family,
POLYHEDRON, 50, 131, (2013)

First author: Starynowicz, Przemyslaw, Aqua(ethylenedisulfonato)europium(II) [Eu(O3SC2H4SO3)(H2O)] – Structure, spectroscopy and magnetic properties,
POLYHEDRON, 50, 283, (2013)

First author: Braunschweig, Holger, Ditopic Ambiphilicity of an Anionic Dimetalloborylene Complex,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135, 2313, (2013)

First author: Pavanello, Michele, An accurate and linear-scaling method for calculating charge-transfer excitation energies and diabatic couplings,
JOURNAL OF CHEMICAL PHYSICS, 138, 2313, (2013)

First author: Huss, Adam S., Relaxation and Dissociation Following Photoexcitation of the (mu-N-2)[Mo(N[t-Bu]Ar)(3)](2) Dinitrogen Cleavage Intermediate,
JOURNAL OF PHYSICAL CHEMISTRY B, 117, 1429, (2013)

First author: Wang, Jing, A Rational Design for Dye Sensitizer: Density Functional Theory Study on the Electronic Absorption Spectra of Organoimido-Substituted Hexamolybdates,
JOURNAL OF PHYSICAL CHEMISTRY C, 117, 2245, (2013)

First author: Piekos, Lukasz, Theoretical description of dihydrogen/hydride and trihydride molybdocene complexes: An insight from static and molecular dynamics simulations,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 34, 294, (2013)

First author: Matovic, Zoran D., Synthetic, Crystallographic, and Computational Study of Copper(II) Complexes of Ethylenediaminetetracarboxylate Ligands,
INORGANIC CHEMISTRY, 52, 1238, (2013)

First author: Horga, F. I., Electronic and magnetic properties of Fe clusters inside finite zigzag single-wall carbon nanotubes,
PHYSICAL REVIEW B, 87, 1238, (2013)

First author: Chong, Delano P., DENSITY FUNCTIONAL THEORY STUDY OF THE PHOTOELECTRON SPECTRA OF 5-METHYLTETRAZOLE,
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 12, 1238, (2013)

First author: Babashkina, Maria G., Crucial Influence of the Intramolecular Hydrogen Bond on the Coordination Mode of RC(S)NHP(S)(OiPr)(2) in Homoleptic Complexes with Ni-II,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 12, 545, (2013)

First author: Vlaisavljevich, Bess, Synthesis and Characterization of the First 2D Neptunyl Structure Stabilized by Side-on CationCation Interactions,
CHEMISTRY-A EUROPEAN JOURNAL, 19, 2937, (2013)

First author: Chen, Fu, An Investigation of 1:1 Adducts of Gallium Trihalides with Triarylphosphines by Solid-State 69/71Ga and 31PNMR Spectroscopy,
CHEMISTRY-A EUROPEAN JOURNAL, 19, 2826, (2013)

First author: Zhang, Shou-Feng, Charge transport properties in a series of five-ring-fused thienoacenes: A quantum chemistry and molecular mechanic study,
ORGANIC ELECTRONICS, 14, 607, (2013)

First author: Zabaradsti, Abedien, Theoretical study of molecular interactions of sulfur ylide with HF, HCN, and HN3,
STRUCTURAL CHEMISTRY, 24, 271, (2013)

First author: Pandey, Lila B., Theoretical Investigation of Surface Reactions of Lactic Acid on MgO Clusters,
JOURNAL OF PHYSICAL CHEMISTRY A, 117, 765, (2013)

First author: Bernadotte, Stephan, Plasmons in Molecules,
JOURNAL OF PHYSICAL CHEMISTRY C, 117, 1863, (2013)

First author: Stuurman, Nomampondomise F., Conformational analysis of triphenylphosphine in square planar [Rh(beta-diketonato)(CO)(PPh3)] complexes. Crystal structure of [Rh(PhCOCHCO(CH2)(3)CH3)(CO)(PPh3)],
INORGANICA CHIMICA ACTA, 395, 237, (2013)

First author: Boguslawski, Katharina, Optimized unrestricted Kohn-Sham potentials from ab initio spin densities,
JOURNAL OF CHEMICAL PHYSICS, 138, 237, (2013)

First author: Johnson, Phillip S., Electronic structure of Fe- vs. Ru-based dye molecules,
JOURNAL OF CHEMICAL PHYSICS, 138, 237, (2013)

First author: Thomas, Martin, Resonance Raman spectra of ortho-nitrophenol calculated by real-time time-dependent density functional theory,
JOURNAL OF CHEMICAL PHYSICS, 138, 237, (2013)

First author: Franks, Mark, Five Coordinate M(II)-Diphenolate [M = Zn(II), Ni(II), and Cu(II)] Schiff Base Complexes Exhibiting Metal- and Ligand-Based Redox Chemistry,
INORGANIC CHEMISTRY, 52, 660, (2013)

First author: Celik, Mehmet Ali, End-On and Side-On pi-Acid Ligand Adducts of Gold(I): Carbonyl, Cyanide, Isocyanide, and Cyclooctyne Gold(I) Complexes Supported by N-Heterocyclic Carbenes and Phosphines,
INORGANIC CHEMISTRY, 52, 729, (2013)

First author: Koenig, Carolin, Direct determination of exciton couplings from subsystem time-dependent density-functional theory within the Tamm-Dancoff approximation,
JOURNAL OF CHEMICAL PHYSICS, 138, 729, (2013)

First author: Bag, Subhendu Sekhar, Triazolyl Donor/Acceptor Chromophore Decorated Unnatural Nucleosides and Oligonucleotides with Duplex Stability Comparable to That of a Natural Adenine/Thymine Pair,
JOURNAL OF ORGANIC CHEMISTRY, 78, 278, (2013)

First author: Zarate, Ximena, Theoretical Study of Sensitizer Candidates for Dye-Sensitized Solar Cells: Peripheral Substituted Dizinc Pyrazinoporphyrazine-Phthalocyanine Complexes,
JOURNAL OF PHYSICAL CHEMISTRY A, 117, 430, (2013)

First author: Nizovtsev, Anton S., Electronic Rearrangements during the Inversion of Lead Phthalocyanine,
JOURNAL OF PHYSICAL CHEMISTRY A, 117, 481, (2013)

First author: Rezabal, Elixabete, First Principle Approach to Solvation by Methylimidazolium-Based Ionic Liquids,
JOURNAL OF PHYSICAL CHEMISTRY B, 117, 553, (2013)

First author: Sanyal, Somananda, Effect of Imide Functionalization on the Electronic, Optical, and Charge Transport Properties of Coronene: A Theoretical Study,
JOURNAL OF PHYSICAL CHEMISTRY C, 117, 825, (2013)

First author: Lichtenberg, Crispin, Cationic, Neutral, and Anionic Allyl Magnesium Compounds: Unprecedented Ligand Conformations and Reactivity Toward Unsaturated Hydrocarbons,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135, 811, (2013)

First author: von Eschwege, Karel G., Synthesis and kinetics of electronically altered photochromic dithizonatophenylmercury(II) complexes,
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 252, 159, (2013)

First author: Safa, Muhieddine, Organoplatinum complexes with an ester substituted bipyridine ligand: Oxidative addition and supramolecular chemistry,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 724, 7, (2013)

First author: Bagno, Alessandro, A DFT study of the vicinal (3)J(Sn-119,C-13) and (3)J(Sn-119,H-1) coupling constants in trimethyl- and chlorodimethylstannyl propanoates,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 724, 139, (2013)

First author: Neogi, Debatra Narayan, Regiospecific C(naphthyl)-H bond activation by platinum(II): Isolation, characterization, reactivity and TD-DFT study of the platinum(II) and platinum(IV) organometallates having [C,N,S] donor set,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 724, 147, (2013)

First author: Marashdeh, Ali, Effect of Transition Metal Dopants on Initial Mass Transport in the Dehydrogenation of NaAIH(4): Density Functional Theory Study,
JOURNAL OF PHYSICAL CHEMISTRY C, 117, 3, (2013)

First author: Biltek, Scott R., Synthesis and Structural Characterization of an Atom-Precise Bimetallic Nanocluster, Ag4Ni2(DMSA)(4),
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 135, 26, (2013)

First author: Manet, Ilse, Pyrazinoporphyrazines with Externally Appended Pyridine Rings. 13. Structure, UV-Visible Spectral Features, and Noncovalent Interaction with DNA of a Positively Charged Binuclear (Zn-II/Pt-II) Macrocycle with Multimodal Anticancer Potentialities,
INORGANIC CHEMISTRY, 52, 321, (2013)

First author: Akbari, Alireza, Synthesis, characterization, and DFT calculation of a Pd(II) Schiff base complex,
TURKISH JOURNAL OF CHEMISTRY, 37, 867, (2013)

First author: Agrawal, Saurabh, Modeling the effect of ionic additives on the optical and electronic properties of a dye-sensitized TiO2 heterointerface: absorption, charge injection and aggregation,
JOURNAL OF MATERIALS CHEMISTRY A, 1, 14675, (2013)

First author: Molina, Bertha, Structures and chiroptical properties of the BINAS-monosubstituted Au-38(SCH3)(24) cluster,
NANOSCALE, 5, 10956, (2013)

First author: Chen, Xin, Mechanism of oxygen reduction reaction catalyzed by Fe(Co)-N-x/C,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 19330, (2013)

First author: Chistyakov, V. A., Possible Mechanisms of Fullerene C-60 Antioxidant Action,
BIOMED RESEARCH INTERNATIONAL, 15, 19330, (2013)

First author: Saeki, Akinori, Direct Evaluation of Organic Photovoltaic Performance by Xe-flash Time-Resolved Microwave Conductivity,
KOBUNSHI RONBUNSHU, 70, 370, (2013)

First author: Pinter, Balazs, trans effect and trans influence: importance of metal mediated ligand-ligand repulsion,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 17354, (2013)

First author: Navamani, K., Effect of structural fluctuations on charge carrier mobility in thiophene, thiazole and thiazolothiazole based oligomers,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 17947, (2013)

First author: Casella, Girolamo, Spectroscopic signatures of the carbon buckyonions C-60@C-180 and C-60@C-240: a dispersion-corrected DFT study,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 18030, (2013)

First author: Turbervill, Robert S. P., ‘Classical’ and ‘Abnormal’ Bonding in Tin (II) N-Heterocyclic Carbene Complexes,
AUSTRALIAN JOURNAL OF CHEMISTRY, 66, 1131, (2013)

First author: Addy, David A., Synthesis and Reactivity of Half-Sandwich Ruthenium kappa(2)-Aminoborane Complexes,
AUSTRALIAN JOURNAL OF CHEMISTRY, 66, 1211, (2013)

First author: Davis, Benjamin L., Lewis base assisted B-H bond redistribution in borazine and polyborazylene,
CHEMICAL COMMUNICATIONS, 49, 9095, (2013)

First author: Safin, Damir A., Experimental and theoretical investigations of the Ni-II complex with N-phosphorylated thiourea iPrNHC(S)NHP(O)(OPh)(2),
CRYSTENGCOMM, 15, 7845, (2013)

First author: Sandroni, Martina, Heteroleptic diimine copper(I) complexes with large extinction coefficients: synthesis, quantum chemistry calculations and physico-chemical properties,
DALTON TRANSACTIONS, 42, 14628, (2013)

First author: Lomachenko, Kirill A., High energy resolution core-level X-ray spectroscopy for electronic and structural characterization of osmium compounds,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 16152, (2013)

First author: Li, Fang-Fang, Ti2S@D-3h(24109)-C-78: a sulfide cluster metallofullerene containing only transition metals inside the cage,
CHEMICAL SCIENCE, 4, 3404, (2013)

First author: Qi Zheng-Xing, A First Principle Theoretical Study on the Dehydration Process of MgCl2 center dot 6(H2O) to MgCl2 center dot 4(H2O),
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 32, 1257, (2013)

First author: Esterhuysen, Catharine, Complexation behavior of two-coordinated carbon compounds containing fluorenyl ligands,
DALTON TRANSACTIONS, 42, 13349, (2013)

First author: Kraemer, Tobias, Structural trends in ten-vertex endohedral clusters, M@E-10 and the synthesis of a new member of the family, [Fe@Sn-10](3-),
DALTON TRANSACTIONS, 42, 12120, (2013)

First author: Nouri, Hela, A modified cyclen azaxanthone ligand as a new fluorescent probe for Zn2+,
DALTON TRANSACTIONS, 42, 12157, (2013)

First author: Ramanantoanina, Harry, Ligand field density functional theory calculation of the 4f(2) -> 4f(1)5d(1) transitions in the quantum cutter Cs2KYF6:Pr3+,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 13902, (2013)

First author: Orian, Laura, Large excited state two photon absorptions in the near infrared region of surprisingly stable radical cations of (ferrocenyl)indenes,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 12971, (2013)

First author: Fukazawa, Aiko, S-Pechmann dye: a thiolactone-containing organic dye with a pronounced electron-accepting character and its solid-state photophysical properties,
CHEMICAL COMMUNICATIONS, 49, 7117, (2013)

First author: Chekkal, Faiza, Structural and spin diversity of M(indenyl)(2) transition-metal complexes: a DFT investigation,
NEW JOURNAL OF CHEMISTRY, 37, 2293, (2013)

First author: Guha, Subarna, A coumarin-based “turn-on” fluorescent sensor for the determination of Al3+: single crystal X-ray structure and cell staining properties,
DALTON TRANSACTIONS, 42, 10198, (2013)

First author: Pellarin, Kyle R., Oxidation of dimethylplatinum(II) complexes with a peroxyacid,
DALTON TRANSACTIONS, 42, 10444, (2013)

First author: Chen, Dianyu, Synthesis and properties of a novel quarternerized imidazolium [alpha-PW12O40](3-) salt as a recoverable photo-polymerization catalyst,
DALTON TRANSACTIONS, 42, 10587, (2013)

First author: Reddya, K. Hari Krishna, Stabilization of diborane(4) by transition metal fragments and a novel metal to pi Dewar-Chatt-Duncanson model of back donation,
DALTON TRANSACTIONS, 42, 10633, (2013)

First author: Ba, Fatou, Diferrocenylpyrylium salts and electron rich bispyran from oxidative coupling of ferrocenylpyran. Example of redox systems switched by proton transfer,
NEW JOURNAL OF CHEMISTRY, 37, 2066, (2013)

First author: Rossini, Aaron J., Structural variation in ethylenediamine and -diphosphine adducts of (2,6-Me2C6H3S)(2)Pb: a single crystal X-ray diffraction and Pb-207 solid-state NMR spectroscopy study,
DALTON TRANSACTIONS, 42, 9533, (2013)

First author: Johansson, Mikael P., Intramolecular halogen-halogen bonds?,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 11543, (2013)

First author: Oniwa, Kazuaki, Single crystal biphenyl end-capped furan-incorporated oligomers: influence of unusual packing structure on carrier mobility and luminescence,
JOURNAL OF MATERIALS CHEMISTRY C, 1, 4163, (2013)

First author: Azpiroz, Jon M., A DFT/TDDFT study on the optoelectronic properties of the amine-capped magic (CdSe)(13) nanocluster,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 10996, (2013)

First author: Scherer, Wolfgang, A Unifying Bonding Concept for Metal Hydrosilane Complexes,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 52, 6092, (2013)

First author: Huber, Stefan M., On the directionality of halogen bonding,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 10350, (2013)

First author: Zeonjuk, Lei Liu, On the gas-phase dimerization of negatively charged closo-dodecaborates: a theoretical study,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 10358, (2013)

First author: Grice, Kyle A., Carbon monoxide release catalysed by electron transfer: electrochemical and spectroscopic investigations of [Re(bpy-R)(CO)(4)](OTf) complexes relevant to CO2 reduction,
DALTON TRANSACTIONS, 42, 8498, (2013)

First author: Erasmus, Johannes J. C., Chemical and electrochemical oxidation of [Rh(beta-diketonato)(CO)(P(OCH2)(3)CCH3)]: an experimental and DFT study,
DALTON TRANSACTIONS, 42, 8655, (2013)

First author: Freitag, Sarah, Phosphastannirane: A Phosphorus/Tin(II) Lewis Pair that Undergoes Alkyne and Alkene Addition,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 52, 5640, (2013)

First author: Khan, Shabana, Stabilization of a Two-Coordinate [GeCl](+) Cation by Simultaneous sigma and pi Donation from a Monodentate Carbodiphosphorane,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 52, 5644, (2013)

First author: Wurzenberger, Xaver, Enticing Cobalt into Planarity: Can a Pair of Diolato Ligands Make It Happen?,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 52, 5159, (2013)

First author: Conradie, Jeanet, Carbonyl Substitution in beta-Diketonatodicarbonyl-rhodium(I) by Cyclo-octadiene: Relationships with Experimental, Electronic and Calculated Parameters,
SOUTH AFRICAN JOURNAL OF CHEMISTRY-SUID-AFRIKAANSE TYDSKRIF VIR CHEMIE, 66, 54, (2013)

First author: Atkins, Andrew J., The chemical sensitivity of X-ray spectroscopy: high energy resolution XANES versus X-ray emission spectroscopy of substituted ferrocenes,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 8095, (2013)

First author: Falivene, Laura, Electronic bond tuning with heterocyclic carbenes,
DALTON TRANSACTIONS, 42, 7281, (2013)

First author: Zarzycki, Bartosz, Symmetrical P-4 cleavage at cobalt half sandwich complexes [(eta(5)-C5H5)Co(L)] (L = CO, NHC) – a computational case study on the mechanism of symmetrical P-4 degradation to P-2 ligands,
DALTON TRANSACTIONS, 42, 7468, (2013)

First author: Xu, Wei, On structure and bonding of lanthanoid trifluorides LnF(3) (Ln = La to Lu),
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 7839, (2013)

First author: Zlatar, Matija, Computational study of the spin-state energies and UV-Vis spectra of bis(1,4,7-triazacyclononane) complexes of some first-row transition metal cations,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 6631, (2013)

First author: Safin, Damir A., Complexation properties of N-thiophosphorylated thiourea 2-PyNHC(S)NHP(S)(OiPr)(2) towards Ni-II,
DALTON TRANSACTIONS, 42, 5252, (2013)

First author: Jacobsen, Heiko, Topology maps of bond descriptors based on the kinetic energy density and the essence of chemical bonding,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 5057, (2013)

First author: Ciancaleoni, Gianluca, A combined NMR/DFT study on the ion pair structure of [((PR2R2)-R-1)Au(eta(2)-3-hexyne)]BF4 complexes,
DALTON TRANSACTIONS, 42, 4122, (2013)

First author: Carrion, Samanta M., Density functional study of geometrical, electronic and magnetic properties of W-n clusters (n=2-16, 19, 23),
EUROPEAN PHYSICAL JOURNAL D, 67, 4122, (2013)

First author: Strassberger, Zea, Catalytic cleavage of lignin beta-O-4 link mimics using copper on alumina and magnesia-alumina,
GREEN CHEMISTRY, 15, 768, (2013)

First author: Vargas, Alfredo, Towards accurate estimates of the spin-state energetics of spin-crossover complexes within density functional theory: a comparative case study of cobalt(II) complexes,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 3752, (2013)

First author: Arroniz, Carlos, First diastereoselective [3+2] cycloaddition reaction of diethyl isocyanomethylphosphonate and maleimides,
ORGANIC & BIOMOLECULAR CHEMISTRY, 11, 1640, (2013)

First author: Liu, Chun-Guang, Quantum chemical studies on a series of transition metal carbon dioxide complexes: Metal-carbon bonding and electronic structures,
MOLECULAR PHYSICS, 111, 257, (2013)

First author: Piemontesi, Cyril, Synthesis of 3,3-disubstituted oxindoles by one-pot integrated Bronsted base-catalyzed trichloroacetimidation of 3-hydroxyoxindoles and Bronsted acid-catalyzed nucleophilic substitution reaction,
ORGANIC & BIOMOLECULAR CHEMISTRY, 11, 1533, (2013)

First author: Garcia-Simon, Cristina, Self-Assembled Tetragonal Prismatic Molecular Cage Highly Selective for Anionic p Guests,
CHEMISTRY-A EUROPEAN JOURNAL, 19, 1445, (2013)

First author: Ravelli, Davide, Electronic and EPR spectra of the species involved in [W10O32](4-) photocatalysis. A relativistic DFT investigation,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 2890, (2013)

First author: Kovalenko, Andriy, Multiscale modeling of solvation in chemical and biological nanosystems and in nanoporous materials,
PURE AND APPLIED CHEMISTRY, 85, 159, (2013)

First author: Zanuy, David, Examining the formation of specific interactions between poly(3,4-ethylenedioxythiophene) and nucleotide bases,
RSC ADVANCES, 3, 2639, (2013)

First author: Sassmannshausen, Joerg, Taming the shrew: [TMEDALi-Zn(C2H4)(2)L] as a model compound for anionic ethene polymerisation,
NEW JOURNAL OF CHEMISTRY, 37, 494, (2013)

First author: Soleimani, Esmaiel, Synthesis, spectral and thermal behavior of two novel complexes of Cr(III) with dibromobenziloxime,
JOURNAL OF THERMAL ANALYSIS AND CALORIMETRY, 111, 129, (2013)

First author: Pan, Qing-Jiang, Bisactinyl halogenated complexes: relativistic density functional theory calculation and experimental synthesis,
RSC ADVANCES, 3, 1572, (2013)

First author: Liao, Meng-Sheng, Factors that distort the heme structure in Heme-Nitric Oxide/OXygen-Binding (H-NOX) protein domains. A theoretical study,
JOURNAL OF INORGANIC BIOCHEMISTRY, 118, 28, (2013)

First author: Riddlestone, Ian M., Salt metathesis for the synthesis of M-Al and M-H-Al bonds,
DALTON TRANSACTIONS, 42, 249, (2013)

First author: Ramanantoanina, Harry, General treatment of the multimode Jahn-Teller effect: study of fullerene cations,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 15, 1252, (2013)

First author: Pubill-Ulldemolins, Cristina, Rhodium-NHC complexes mediate diboration versus dehydrogenative borylation of cyclic olefins: a theoretical explanation,
DALTON TRANSACTIONS, 42, 746, (2013)

First author: Ronca, Enrico, Influence of the dye molecular structure on the TiO2 conduction band in dye-sensitized solar cells: disentangling charge transfer and electrostatic effects,
ENERGY & ENVIRONMENTAL SCIENCE, 6, 183, (2013)

First author: Boettcher, Tobias, (NHCMe)SiCl4: a versatile carbene transfer reagent synthesis from silicochloroform,
CHEMICAL SCIENCE, 4, 77, (2013)

First author: Chen, Ning, Sc2S@C-2(7892)-C-70: a metallic sulfide cluster inside a non-IPR C-70 cage,
CHEMICAL SCIENCE, 4, 180, (2013)

First author: Acharya, Suvra, Synthesis, characterization, X-ray structure and spectroscopic study of platinum(II) complexes with tridentate diazene ligands having O,N,S donor set,
INORGANICA CHIMICA ACTA, 394, 757, (2013)

First author: Jamshidi, Z, Binding of Noble Metal Clusters with Rare Gas Atoms: Theoretical Investigation,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 12510, (2012)

First author: Dau, PD, Photoelectron Spectroscopy of Palladium(I) Dimers with Bridging Allyl Ligands,
ORGANOMETALLICS, 31, 8571, (2012)

First author: Harb, MK, Comparison of S and Se dichalcogenolato [FeFe]-hydrogenase models with central S and Se atoms in the bridgehead chain,
TETRAHEDRON, 68, 10592, (2012)

First author: Taylor, AJ, Ultrafast Intramolecular Charge Separation in a Donor-Acceptor Assembly Comprising Bis(eta(5)-cyclopentadienyl)molybdenum Coordinated to an Ene-1,2-dithiolate-naphthalenetetracarboxylicdiimide Ligand,
INORGANIC CHEMISTRY, 51, 13181, (2012)

First author: Hansen, DF, Further studies into the reactivity and coordination chemistry of [Ge-9](4-) Zintl ions. The indium-containing anions [In(Ge-9)(2)](5-), [(Ge-9)(2)In(C6H5)](4-) and [Ge-9{In(C6H5)(3)}(2)](4-),
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 721, 53, (2012)

First author: Li, JR, Photoinduced electron transfer processes in dye-semiconductor systems with different spacer groups,
JOURNAL OF CHEMICAL PHYSICS, 137, 53, (2012)

First author: Tian, Y, Speciation of nickel (II) chloride complexes in hydrothermal fluids: In situ XAS study,
CHEMICAL GEOLOGY, 334, 345, (2012)

First author: Pellarin, KR, Oxidative Addition of Phthaloyl Peroxide to Dimethylplatinum(II) Complexes,
ORGANOMETALLICS, 31, 8291, (2012)

First author: Kocherzhenko, AA, Effects of the Environment on Charge Transport in Molecular Wires,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 25213, (2012)

First author: Manna, D, Prediction of a New Series of Thermodynamically Stable Actinide Encapsulated Fullerene Systems Fulfilling the 32-Electron Principle,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 25630, (2012)

First author: Hatakeyama, T, Azaboradibenzo[6]helicene: Carrier Inversion Induced by Helical Homochirality,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 19600, (2012)

First author: Asaduzzaman, AM, Relationship between dye-iodine binding and cell voltage in dye-sensitized solar cells: A quantum-mechanical look,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 2492, (2012)

First author: Ferraro, F, Bonding, energetic, electronic delocalization and optical properties of MCp3 complexes, where M = Sc, Y, La, Ac, Lu, Ce, Yb and Th,
CHEMICAL PHYSICS LETTERS, 554, 219, (2012)

First author: Giorgi, G, Neutron generation via the mechanism adsorption of pressurized deuterium on an electron deficient titanium matrix. An MD-DFT combined analysis on the mechanism of the Ti-D bond formation,
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 37, 18959, (2012)

First author: Schulten, C, Deoxygenation of carbon dioxide by electrophilic terminal phosphinidene complexes,
CHEMICAL SCIENCE, 3, 3526, (2012)

First author: Weymiens, W, Bis(azidophenyl)phosphole Building Block for Extended pi-Conjugated Systems,
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 3, 6711, (2012)

First author: Ortega-Carrasco, E, Computational insights on the possibility of tri-coordinated cisplatinated adducts with protein models,
JOURNAL OF INORGANIC BIOCHEMISTRY, 117, 230, (2012)

First author: Chen, XK, Effect of dihydropyrazine on structures and charge transport properties of N-heteropentacenes matters: A theoretical investigation,
ORGANIC ELECTRONICS, 13, 2832, (2012)

First author: Yan, B, Molecular structure and thermal behavior of N-Benzoyl-3,3-dinitroazetidine,
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A, 86, 1962, (2012)

First author: Javan, MJ, Can anion interaction accelerate transformation of cytosine tautomers? Detailed view form QTAIM analysis,
STRUCTURAL CHEMISTRY, 23, 1843, (2012)

First author: Pandey, KK, Structure and Bonding Analysis of the Cationic Electrophilic Phosphinidene Complexes of Iron, Ruthenium, and Osmium [(eta(5)-C5Me5)(CO)(2)M{(PNPr2)-Pr-i}](+), [(eta(5)-C5H5)(CO)(2)M{PNR2}](+) (R = Me, Pr-i), and [(eta(5)-C5H5)(PMe3)(2)M{PNMe2}](+) (M = Fe, Ru, Os),
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 11753, (2012)

First author: Bernadotte, S, Origin-independent calculation of quadrupole intensities in X-ray spectroscopy,
JOURNAL OF CHEMICAL PHYSICS, 137, 11753, (2012)

First author: Hofener, S, Calculation of electronic excitations using wave-function in wave-function frozen-density embedding,
JOURNAL OF CHEMICAL PHYSICS, 137, 11753, (2012)

First author: Heydova, R, Spin-Orbit Treatment of UV-vis Absorption Spectra and Photophysics of Rhenium(I) Carbonyl-Bipyridine Complexes: MS-CASPT2 and TD-DFT Analysis,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 11319, (2012)

First author: Verzijl, CJO, DFT-Based Molecular Transport Implementation in ADF/BAND,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 24393, (2012)

First author: Jose, D, Understanding of the Buckling Distortions in Silicene,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 24639, (2012)

First author: Ji, M, Luminescent Properties of Metal-Organic Framework MOF-5: Relativistic Time-Dependent Density Functional Theory Investigations,
INORGANIC CHEMISTRY, 51, 12389, (2012)

First author: Jones, TE, Role of Inter- and Intramolecular Bonding on Impact Sensitivity,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 11008, (2012)

First author: Conradie, J, Reactivity of [Rh(beta-diketonato)(cod)] complexes: A DFT approach,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 719, 8, (2012)

First author: Durand-Niconoff, JS, Relationship Between Local Reactivity Indices and the Hammett Constant for Isatoic Anhydride and Its Derivatives,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 112, 3570, (2012)

First author: Ojea-Jimenez, I, Molecular Modeling of the Reduction Mechanism in the Citrate Mediated Synthesis of Gold Nanoparticles,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 23682, (2012)

First author: Goedecke, C, Spacer Separated Donor-Acceptor Complexes [D -> C6F4 -> BF3] (D = Xe, CO, N-2) and the Dication [Xe -> C6F4 ,
INORGANIC CHEMISTRY, 51, 11259, (2012)

First author: Janjua, MRSA, Quantum Mechanical Design of Efficient Second-Order Nonlinear Optical Materials Based on Heteroaromatic Imido-Substituted Hexamolybdates: First Theoretical Framework of POM-Based Heterocyclic Aromatic Rings,
INORGANIC CHEMISTRY, 51, 11306, (2012)

First author: Takahata, Y, DFT calculation of core- and valence-shell electron excitation and ionization energies of 2,1,3-benzothiadiazole C6H4SN2, 1,3,2,4-benzodithiadiazine C6H4S2N2, and 1,3,5,2,4-benzotrithiadiazepine C6H4S3N2,
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 185, 475, (2012)

First author: Krishnamoorthy, BS, Molecular transition-metal boron compounds. Any interest?,
SOLID STATE SCIENCES, 14, 1617, (2012)

First author: Cianchetta, I, Discoloration of the smalt pigment: experimental studies and ab initio calculations,
JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY, 27, 1941, (2012)

First author: Daku, LML, Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)(6)](2+) (M = Fe, Co),
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 4216, (2012)

First author: Krykunov, M, Accurate Theoretical Description of the L-1(a) and L-1(b) Excited States in Acenes Using the All Order Constricted Variational Density Functional Theory Method and the Local Density Approximation,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 4434, (2012)

First author: Chen, X, DFT Study of Polyaniline and Metal Composites as Nonprecious Metal Catalysts for Oxygen Reduction in Fuel Cells,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 22737, (2012)

First author: Wang, X, Theoretical Investigations on Charge-Transfer Properties of Novel High Mobility n-Channel Organic Semiconductors – Diazapentacene Derivatives,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 22749, (2012)

First author: Lang, ZL, Building blocks and formation thermodynamics of alpha-Keggin-type [PW12O40](3-) anion,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 999, 66, (2012)

First author: Gryff-Keller, A, Shielding and Indirect Spin-Spin Coupling Tensors in the Presence of a Heavy Atom: An Experimental and Theoretical Study of Bis(phenylethynyl)mercury,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 10615, (2012)

First author: Wick, CR, Structural Insight into the Prolyl Hydroxylase PHD2: A Molecular Dynamics and DFT Study,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 116, 4973, (2012)

First author: Flisak, Z, Counter anion binding in the phenoxyimine, salan and metallocene olefin polymerization catalysts activated with perfluorophenylborate,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 718, 124, (2012)

First author: Azpiroz, JM, A first-principles study of II-VI (II = Zn; VI = O, S, Se, Te) semiconductor nanostructures,
JOURNAL OF MATERIALS CHEMISTRY, 22, 21453, (2012)

First author: Wang, J, Isocyanide versus nitrile ligands and methyl versus trifluoromethyl substituents in metal carbonyl chemistry,
POLYHEDRON, 47, 165, (2012)

First author: de Silva, P, Revealing the Bonding Pattern from the Molecular Electron Density Using Single Exponential Decay Detector: An Orbital-Free Alternative to the Electron Localization Function,
CHEMPHYSCHEM, 13, 3462, (2012)

First author: Majid, A, Optical, electronic and magnetic properties of Cr:GaN thin films,
MATERIALS CHEMISTRY AND PHYSICS, 136, 809, (2012)

First author: Oziminski, WP, Aromaticity of heptafulvene charge transfer complexes with lithium and caesium atoms: A computational approach,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 998, 46, (2012)

First author: Poater, J, Solvent effects on hydrogen bonds in Watson-Crick, mismatched, and modified DNA base pairs,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 998, 57, (2012)

First author: Hugas, D, Delocalization indices for non-covalent interaction: Hydrogen and DiHydrogen bond,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 998, 113, (2012)

First author: Delgado-Jaime, MU, Expedited analysis of DFT outputs: Introducing moanalyzer,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 2180, (2012)

First author: Weymuth, T, MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 2186, (2012)

First author: Yang, T, Structural Determination on Yb@C-78 Reveals an Unexpected Relationship of Yb@C-2n (2n=74-80),
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 21640, (2012)

First author: Morris, LJ, Matrix photochemistry of ethyltrioxorhenium(VII), C2H5ReO3: Tautomerisation via beta-hydrogen migration with the sequential formation of two different ethene derivatives,
JOURNAL OF MOLECULAR STRUCTURE, 1025, 84, (2012)

First author: Gendron, F, Iron and Ruthenium sigma-Polyynyls of the General Formula [{M(dppe)Cp*}-(C C)(n)-R](0/+) (M = Fe, Ru): An Experimental and Theoretical Investigation,
ORGANOMETALLICS, 31, 6796, (2012)

First author: Meier, K, Interfacing the GROMOS (bio)molecular simulation software to quantum-chemical program packages,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 2108, (2012)

First author: Thanthiriwatte, KS, High-Level Ab Initio Predictions of the Energetics of mCO(2)center dot(H2O)(n) (n=1-3, m=1-12) Clusters,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 9718, (2012)

First author: Vasiliu, M, Prediction of the Thermodynamic Properties of Key Products and Intermediates from Biomass. II,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 20738, (2012)

First author: Ciammaichella, A, A pi-Stacked Porphyrin-Fullerene Electron Donor-Acceptor Conjugate That Features a Surprising Frozen Geometry,
CHEMISTRY-A EUROPEAN JOURNAL, 18, 14008, (2012)

First author: Geetharani, K, Synthesis and Characterization of Hypoelectronic Tantalaboranes: Comparison of the Geometric and Electronic Structures of [(Cp*TaX)(2)B5H11] (X = Cl, Br, and I),
INORGANIC CHEMISTRY, 51, 10176, (2012)

First author: Krishnamoorthy, BS, Theoretical and Experimental Investigations on Hypoelectronic Heterodimetallaboranes of Group 6 Transition Metals,
INORGANIC CHEMISTRY, 51, 10375, (2012)

First author: Rosta, E, Origin of Linear Free Energy Relationships: Exploring the Nature of the Off-Diagonal Coupling Elements in S(N)2 Reactions,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 3574, (2012)

First author: Thi, ANN, Transition-Metal Complexes of Tetrylones [(CO)(5)W-(PPh3)(2)] and Tetrylenes [(CO)(5)W-NHE] (E=C-Pb): A Theoretical Study,
CHEMISTRY-A EUROPEAN JOURNAL, 18, 12733, (2012)

First author: Farras, P, From an Icosahedron to a Plane: Flattening Dodecaiodo-dodecaborate by Successive Stripping of Iodine,
CHEMISTRY-A EUROPEAN JOURNAL, 18, 13208, (2012)

First author: Alperovich, I, Ru L-2,L-3 XANES theoretical simulation with DFT: A test of the core-hole treatment,
SOLID STATE COMMUNICATIONS, 152, 1880, (2012)

First author: Kozyra, P, On the nature of spin- and orbital-resolved Cu+-NO charge transfer in the gas phase and at Cu(I) sites in zeolites,
STRUCTURAL CHEMISTRY, 23, 1349, (2012)

First author: Mitoraj, MP, On the asymmetry in molybdenum-oxygen bonding in the MoO3 structure: ETS-NOCV analysis,
STRUCTURAL CHEMISTRY, 23, 1369, (2012)

First author: Stachowicz, A, Generalized charge sensitivity analysis,
STRUCTURAL CHEMISTRY, 23, 1449, (2012)

First author: Betanzos-Lara, S, Bipyrimidine ruthenium(II) arene complexes: structure, reactivity and cytotoxicity,
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, 17, 1033, (2012)

First author: Elder, PJW, A push-pull azobenzene is mercurated twice at the ring with less electron density,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 716, 11, (2012)

First author: Conradie, J, Prediction of chemical and electrochemical oxidation potentials of beta-diketonatobis(triphenylphosphite)rhodium(I) complexes: A DFT study,
INORGANICA CHIMICA ACTA, 392, 30, (2012)

First author: Mullin, J, Combined Quantum Mechanics (TDDFT) and Classical Electrodynamics (Mie Theory) Methods for Calculating Surface Enhanced Raman and Hyper-Raman Spectra,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 9574, (2012)

First author: Rios, PL, Framework for constructing generic Jastrow correlation factors,
PHYSICAL REVIEW E, 86, 9574, (2012)

First author: Georgiev, VP, Attenuation of Conductance in Cobalt Extended Metal Atom Chains,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 20163, (2012)

First author: Guidez, EB, Effects of Silver Doping on the Geometric and Electronic Structure and Optical Absorption Spectra of the Au25-nAgn(SH)(18)(-) (n=1, 2, 4, 6, 8, 10, 12) Bimetallic Nanoclusters,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 20617, (2012)

First author: Smieja, JM, Kinetic and structural studies, origins of selectivity, and interfacial charge transfer in the artificial photosynthesis of CO,
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 109, 15646, (2012)

First author: Bruce, MI, Oxidative Dimerization of Aryldiynyl-Ruthenium Complexes,
ORGANOMETALLICS, 31, 6555, (2012)

First author: Jones, TE, Better Alloys with Quantum Design,
PHYSICAL REVIEW LETTERS, 109, 6555, (2012)

First author: Yousef, TA, Quantum chemical calculations, experimental investigations and DNA studies on (E)-2((3-hydroxynaphthalen-2-yl)methylene)-N-(pyridin-2-yl) hydrazinecarbothioamide and its Mn(II), Ni(II), Cu(II), Zn(II) and Cd(II) complexes,
POLYHEDRON, 45, 71, (2012)

First author: Yang, Y, Visible Light Switching of a BF2-Coordinated Azo Compound,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 15221, (2012)

First author: Rios, D, On the Origins of Faster Oxo Exchange for Uranyl(V) versus Plutonyl(V),
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 15488, (2012)

First author: Skipper, CVJ, Are Metal-Metal Interactions Involved in the Rising Enthalpies Observed in The Kubas Binding of H-2 to Hydrazine-Linked Hydrogen Storage Materials?,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 19134, (2012)

First author: Zhang, MX, Heteroatomic Effects on Charge-Transfer Mobility of Dianthra[2,3-b:2 ‘,3 ‘-f]thieno[3,2-b]thiophene (DATT) and Its Derivatives,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 19197, (2012)

First author: Owczarek, M, Experimental (IR) and theoretical (LDA) studies of the structure and vibrational-reorientational dynamics of ferroelastic 1-aminopyridinium iodide,
CHEMICAL PHYSICS, 405, 167, (2012)

First author: Moustafa, ME, Switching by Photochemical trans-cis Isomerization of Azobenzene Substiituents in Organoplatinum Complexes,
ORGANOMETALLICS, 31, 6262, (2012)

First author: Pellarin, KR, Oxidation of Dimethylplatinum(II) Complexes with a Dioxirane: The Viability of Oxoplatinum(IV) Intermediates,
ORGANOMETALLICS, 31, 6388, (2012)

First author: Kurisaki, T, Surface Analysis of Ionic Liquids with and without Lithium Salt Using X-ray Photoelectron Spectroscopy,
JOURNAL OF PHYSICAL CHEMISTRY B, 116, 10870, (2012)

First author: Roy, S, Charged, but Found “Not Guilty”: Innocence of the Suspect Bridging Ligands [RO(O)CNNC(O)OR](2-) = L2- in [(acac)(2)Ru(mu-L)Ru(acac)(2)](n), n = +,0,-,2-,
INORGANIC CHEMISTRY, 51, 9273, (2012)

First author: Fonville, JM, Chemical Shifts in Nucleic Acids Studied by Density Functional Theory Calculations and Comparison with Experiment,
CHEMISTRY-A EUROPEAN JOURNAL, 18, 12372, (2012)

First author: Fernandez, I, Type-I Dyotropic Reactions: Understanding Trends in Barriers,
CHEMISTRY-A EUROPEAN JOURNAL, 18, 12395, (2012)

First author: Chi, FT, Density functional study of uranyl (VI) amidoxime complexes,
CHINESE PHYSICS B, 21, 12395, (2012)

First author: Swart, M, Density Functional Study on UV/VIS Spectra of Copper-Protein Active Sites: The Effect of Mutations,
CHEMISTRY & BIODIVERSITY, 9, 1728, (2012)

First author: Muratov, DV, A (Diborole)cobalt Complex with a C-H center dot center dot center dot B Bridge, CpCo(1,3-C3B2Me5H), and Its Thallium Derivative: Synthesis, Structure, and Bonding,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 9, 4174, (2012)

First author: Routledge, JD, Tuning the Electronics of Phosphorescent, Amide-Functionalized, Cyclometalated IrIII Complexes: Syntheses, Structures, Spectroscopy and Theoretical Studies,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 9, 4065, (2012)

First author: Dabbagh, HA, DFT, NBO, and NRT analysis of alkyl and benzyl beta-silyl substituted cations: carbenium ion vs. silylium ion,
RESEARCH ON CHEMICAL INTERMEDIATES, 38, 1551, (2012)

First author: Liu, CG, Theoretical studies on phosphoraniminato derivatives of Keggin-type polyoxometalates [PW11O39{(MNPPh3)-N-V}](3-) (M=Fe, Ru): Electronic structures and bonding features,
SCIENCE CHINA-CHEMISTRY, 55, 1910, (2012)

First author: Menelaou, M, DyIII- and YbIII-Curcuminoid Compounds: Original Fluorescent Single-Ion Magnet and Magnetic Near-IR Luminescent Species,
CHEMISTRY-A EUROPEAN JOURNAL, 18, 11545, (2012)

First author: Monakhov, KY, The solid-state, solution and gas-phase interactions of diphosphane monooxide spacers with heavier group 8,9 transition metals and gallium in novel organometallic assemblies: An experimental and computational study,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 714, 22, (2012)

First author: De Angelis, F, Modeling Ruthenium-Dye-Sensitized TiO2 Surfaces Exposing the (001) or (101) Faces: A First-Principles Investigation,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 18124, (2012)

First author: Alvarado-Soto, L, The aromaticity of the [Re-3(mu-X)(3)X-9](3-) clusters, X = Cl, Br, I,
CHEMICAL PHYSICS LETTERS, 545, 50, (2012)

First author: Tecmer, P, The electronic spectrum of CUONg(4) (Ng = Ne, Ar, Kr, Xe): New insights in the interaction of the CUO molecule with noble gas matrices,
JOURNAL OF CHEMICAL PHYSICS, 137, 50, (2012)

First author: Ahmed, M, Photoelectron Spectra of Some Antibiotic Building Blocks: 2-Azetidinone and Thiazolidine-Carboxylic Acid,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 8653, (2012)

First author: Fleurat-Lessard, P, Energy extrapolation schemes for adaptive multi-scale molecular dynamics simulations,
JOURNAL OF CHEMICAL PHYSICS, 137, 8653, (2012)

First author: Miro, P, Experimental and Computational Study of a New Wheel-Shaped {[W5O21](3)[((UO2)-O-VI)(2)(mu-O-2)](3)}(30-) Polyoxometalate,
INORGANIC CHEMISTRY, 51, 8784, (2012)

First author: Schilter, D, Connecting [NiFe]- and [FeFe]-Hydrogenases: Mixed-Valence Nickel-Iron Dithiolates with Rotated Structures,
INORGANIC CHEMISTRY, 51, 8931, (2012)

First author: McGregor, D, Tc-99 and Re Incorporated into Metal Oxide Polyoxometalates: Oxidation State Stability Elucidated by Electrochemistry and Theory,
INORGANIC CHEMISTRY, 51, 9017, (2012)

First author: Ullmann, RT, Thermodynamics of Transport Through the Ammonium Transporter Amt-1 Investigated with Free Energy Calculations,
JOURNAL OF PHYSICAL CHEMISTRY B, 116, 9690, (2012)

First author: Pastore, M, First-Principles Computational Modeling of Fluorescence Resonance Energy Transfer in Co-Sensitized Dye Solar Cells,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 2146, (2012)

First author: Nicu, VP, Understanding Solvent Effects in Vibrational Circular Dichroism Spectra: [1,1 ‘-Binaphthalene]-2,2 ‘-diol in Dichloromethane, Acetonitrile, and Dimethyl Sulfoxide Solvents,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 8366, (2012)

First author: Janjua, MRSA, Effect of pi-conjugation spacer (-C C-) on the first hyperpolarizabilities of polymeric chain containing polyoxometalate cluster as a side-chain pendant: A DFT study,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 994, 34, (2012)

First author: Nabavizadeh, SM, The mechanism of oxidative addition of iodine to a dimethylplatinum(II) complex,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 713, 60, (2012)

First author: Dau, PD, Photoelectron spectroscopy and the electronic structure of the uranyl tetrachloride dianion: UO2Cl42-,
JOURNAL OF CHEMICAL PHYSICS, 137, 60, (2012)

First author: Pandey, KK, A theoretical study of the bonding and charge distribution in cationic group 8 metal borylene and alylene complexes: Consequences for complex stability and reactivity,
POLYHEDRON, 43, 131, (2012)

First author: Bae, GT, TDDFT and CIS Studies of Optical Properties of Dimers of Silver Tetrahedra,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 8260, (2012)

First author: Manna, D, Theoretical Prediction of Icosahedral U@C-20 and Analogous Systems with High HOMO-LUMO Gap,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 16716, (2012)

First author: Filippov, OA, Directionality of Dihydrogen Bonds: The Role of Transition Metal Atoms,
CHEMPHYSCHEM, 13, 2677, (2012)

First author: Schnaars, DD, Bonding Trends Traversing the Tetravalent Actinide Series: Synthesis, Structural, and Computational Analysis of An(IV)((Ar)acnac)(4) Complexes (An = Th, U, Np, Pu; (Ar)acnac = ArNC(Ph)CHC(Ph)O; Ar=3,5-(Bu2C6H3)-Bu-t),
INORGANIC CHEMISTRY, 51, 8557, (2012)

First author: Krykunov, M, Impurity hamiltonian for transition metal complexes based on the exact exchange for correlated electrons hybrid functional,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 112, 2691, (2012)

First author: Jewell, AD, Magic Electret Clusters of 4-Fluorostyrene on Metal Surfaces,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 2069, (2012)

First author: Majerz, I, Directionality of Inter- and Intramolecular OHO Hydrogen Bonds: DFT Study Followed by AIM and NBO Analysis,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 7992, (2012)

First author: Nguyen, TH, Structural Determinants of Cisplatin and Transplatin Binding to the Met-Rich Motif of Ctr1: A Computational Spectroscopy Approach,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 2912, (2012)

First author: Tai, HC, A Computational Approach to Tuning the Photochemistry of Platinum(IV) Anticancer Agents,
CHEMISTRY-A EUROPEAN JOURNAL, 18, 10630, (2012)

First author: Engesser, TA, [TeX3](+) Cations Stabilized by the Weakly Coordinating [Al(ORF)(4)](-) Anion: FIR Spectra, Raman Spectra, and Evaluation of an Abnormal Halogen Dependence of the Te-125 NMR Chemical Shifts,
CHEMPLUSCHEM, 77, 643, (2012)

First author: Barngrover, BM, The Golden Pathway to Thiolate-Stabilized Nanoparticles: Following the Formation of Gold(I) Thiolate from Gold(III) Chloride,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 12590, (2012)

First author: Wang, CZ, Theoretical studies on all-metal binuclear sandwich-like complexes M-2(eta(4)-E-4)(2) (M=Al, Ga, In; E=Sb, Bi),
JOURNAL OF MOLECULAR MODELING, 18, 3577, (2012)

First author: Ristovic, MS, Kinetics, mechanism, and DFT calculations of thermal degradation of a Zn(II) complex with N-benzyloxycarbonylglycinato ligands,
MONATSHEFTE FUR CHEMIE, 143, 1133, (2012)

First author: Hubner, R, Metal(IV) Complexes [M(LN,O,S)2]n (M = Ru, Os) of a Redox-Active o-Amidophenolate Ligand (LN,O,S)2-with Coordinating Thioether Appendix,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 143, 3569, (2012)

First author: Moore, B, Density Functional Study of Tetraphenylporphyrin Long-Range Exciton Coupling,
CHEMISTRYOPEN, 1, 184, (2012)

First author: Wang, WH, Insights into the nature of the coupling interactions between uracil corrosion inhibitors and copper: A DFT and molecular dynamics study,
CORROSION SCIENCE, 61, 101, (2012)

First author: Ledbetter, MP, Observation of scalar nuclear spin-spin coupling in van der Waals complexes,
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 109, 12393, (2012)

First author: Su, PF, Free energy decomposition analysis of bonding and nonbonding interactions in solution,
JOURNAL OF CHEMICAL PHYSICS, 137, 12393, (2012)

First author: Ndambuki, S, Analysis of the Putative Cr-Cr Quintuple Bond in Ar ‘ CrCrAr ‘ (Ar ‘ = C6H3-2,6(C6H3-2,6-Pr-2(i))(2) Based on the Combined Natural Orbitals for Chemical Valence and Extended Transition State Method,
INORGANIC CHEMISTRY, 51, 7794, (2012)

First author: Grant, DJ, Synthesis of a Uranyl Persulfide Complex and Quantum Chemical Studies of Formation and Topologies of Hypothetical Uranyl Persulfide Cage Clusters,
INORGANIC CHEMISTRY, 51, 7801, (2012)

First author: Schott, E, Substituents Effects on Two Related Families of Dyes for Dye Sensitized Solar Cells: [Ru(4,4 ‘-R,R-2,2 ‘-bpy)(3)](2+) and [Ru(4,4 ‘-COOH-2,2 ‘-bpy)(4,4 ‘-R,R-2,2 ‘-bpy)(2)](2+),
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 7436, (2012)

First author: Gu, JF, A DFT Study on Properties of Geometries and UV-Vis Spectra of Hydrated and Non-hydrated Uranyl Halides (F, Cl, Br) in Aqueous Phase,
CHINESE JOURNAL OF INORGANIC CHEMISTRY, 28, 1324, (2012)

First author: Pola, S, Contorted Tetrabenzocoronene Derivatives for Single Crystal Field Effect Transistors: Correlation between Packing and Mobility,
CHEMISTRY OF MATERIALS, 24, 2566, (2012)

First author: Michelini, MD, Theoretical and structural studies on mechanism of the Stec reaction,
TETRAHEDRON, 68, 5554, (2012)

First author: Wodynski, A, A comparison of two-component and four-component approaches for calculations of spin-spin coupling constants and NMR shielding constants of transition metal cyanides,
JOURNAL OF CHEMICAL PHYSICS, 137, 5554, (2012)

First author: Zheng, H, Sc-2@C-70 rather than Sc2C2@C-68: Density functional theory characterization of metallofullerene Sc2C70,
JOURNAL OF CHEMICAL PHYSICS, 137, 5554, (2012)

First author: Samanta, PK, Thieno Analogues of RNA Nucleosides: A Detailed Theoretical Study,
JOURNAL OF PHYSICAL CHEMISTRY B, 116, 7618, (2012)

First author: Zhang, XY, Anisotropic Charge Transport in Bisindenoanthrazoline-Based n-Type Organic Semiconductors,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 13858, (2012)

First author: Lehtola, J, ERKALEuA flexible program package for X-ray properties of atoms and molecules,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 1572, (2012)

First author: Deb, T, Aerobic and Hydrolytic Decomposition of Pseudotetrahedral Nickel Phenolate Complexes,
INORGANIC CHEMISTRY, 51, 7257, (2012)

First author: Avery, JC, Cationic Cryptand Complexes of Tin(II),
INORGANIC CHEMISTRY, 51, 7306, (2012)

First author: Osuna, S, Full Exploration of the Diels-Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster,
CHEMISTRY-A EUROPEAN JOURNAL, 18, 8944, (2012)

First author: Alperovich, I, Density functional theory simulation of the L-2,L-3 XANES spectra,
JETP LETTERS, 95, 504, (2012)

First author: Per, MC, How Important is Orbital Choice in Single-Determinant Diffusion Quantum Monte Carlo Calculations?,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 2255, (2012)

First author: Tu, ZY, A CCSD(T) Study on Structures and Harmonic Frequencies of the Isoelectronic Uranium Triatomic Species OUO2+, NUN and NUO+,
ACTA PHYSICO-CHIMICA SINICA, 28, 1707, (2012)

First author: Mazzanti, A, Recent trends in conformational analysis,
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 2, 613, (2012)

First author: Gil, A, A Journey inside the U28 Nanocapsule,
CHEMISTRY-A EUROPEAN JOURNAL, 18, 8340, (2012)

First author: Weiss, J, Neutral Pentacoordinate Halogeno- and Pseudohalogenosilicon(IV) Complexes with a Tridentate Dianionic O,N,O or N,N,O Ligand: Synthesis and Structural Characterization in the Solid State and in Solution,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 18, 3216, (2012)

First author: Zhang, YG, Calculations of the vibrational frequency and isotopic shift of UF6 and U2F6,
CHINESE PHYSICS B, 21, 3216, (2012)

First author: Lan, JH, Recent advances in computational modeling and simulations on the An(III)/Ln(III) separation process,
COORDINATION CHEMISTRY REVIEWS, 256, 1406, (2012)

First author: Vasiliu, M, Spectroscopic and Energetic Properties of Thorium(IV) Molecular Clusters with a Hexanuclear Core,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 6917, (2012)

First author: Wu, J, Semicrystalline Polyesters Based on a Novel Renewable Building Block,
MACROMOLECULES, 45, 5069, (2012)

First author: Monakhov, KY, On the Insertion of ML2 (M = Ni, Pd, Pt; L = PH3) into the E-Bi Bond (E = C, Si, Ge, Sn, Pb) of a Bicyclo[1.1.1]Pentane Motif: A Case for a Carbenoid-Stabilized Bi(0) Species?,
ORGANOMETALLICS, 31, 4415, (2012)

First author: Ruiz-Serrano, A, Pulay forces from localized orbitals optimized in situ using a psinc basis set,
JOURNAL OF CHEMICAL PHYSICS, 136, 4415, (2012)

First author: Wiese, S, C-H Functionalization Reactivity of a Nickel-Imide,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 10114, (2012)

First author: Natarajan, B, Wavelet-based linear-response time-dependent density-functional theory,
CHEMICAL PHYSICS, 402, 29, (2012)

First author: Aramburu, JA, Internal electric fields and color shift in Cr3+-based gemstones,
PHYSICAL REVIEW B, 85, 29, (2012)

First author: Devarajan, D, Theory of Late-Transition-Metal Alkyl and Heteroatom Bonding: Analysis of Pt, Ru, Ir, and Rh Complexes,
INORGANIC CHEMISTRY, 51, 6710, (2012)

First author: Elkechai, A, Density Functional Theory Investigation of the Redox Properties of Tricyclopentadienyl- and Phospholyluranium(IV) Chloride Complexes,
INORGANIC CHEMISTRY, 51, 6943, (2012)

First author: Oziminski, WP, Structural motifs, thermodynamic properties, bonding and aromaticity of sandwich complexes formed by alkaline earth metals with pentafulvene. A theoretical approach,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 708, 10, (2012)

First author: Majerz, I, Aromaticity of Overcrowded Nitroanilines,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 5629, (2012)

First author: Chen, X, Density Functional Theory Study of the Oxygen Reduction Reaction on a Cobalt-Polypyrrole Composite Catalyst,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 12553, (2012)

First author: Simpson, S, Substituted Benzene Derivatives on the Cu(111) Surface,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 12636, (2012)

First author: Gardner, BM, Homologation and functionalization of carbon monoxide by a recyclable uranium complex,
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF, 109, 9265, (2012)

First author: Binder, JF, Germanium core-level shifts at Ge/GeO2 interfaces through hybrid functionals,
PHYSICAL REVIEW B, 85, 9265, (2012)

First author: Lovitt, CF, Donor-Acceptor Properties of Bidentate Phosphines. DFT Study of Nickel Carbonyls and Molecular Dihydrogen Complexes,
ORGANOMETALLICS, 31, 4122, (2012)

First author: Sang, YM, Density Functional Theoretical Study on Electronic Properties of Lindquist-type Anions [M6-nMonO19](p-)(M=W, Nb, Ta),
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 33, 1285, (2012)

First author: Hull, JM, Formyloxyl Radical-Gold Nanoparticle Binding: A Theoretical Study,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 5445, (2012)

First author: Nijamudheen, A, Molecular Balances Based on Aliphatic CH-pi and Lone-Pair-pi Interactions,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 3, 1493, (2012)

First author: Losilla, SA, A divide and conquer real-space approach for all-electron molecular electrostatic potentials and interaction energies,
JOURNAL OF CHEMICAL PHYSICS, 136, 1493, (2012)

First author: Dunk, PW, The Smallest Stable Fullerene, M@C-28 (M = Ti, Zr, U): Stabilization and Growth from Carbon Vapor,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 9380, (2012)

First author: Lam, OP, Observation of the Inverse Trans Influence (ITI) in a Uranium(V) Imide Coordination Complex: An Experimental Study and Theoretical Evaluation,
INORGANIC CHEMISTRY, 51, 6190, (2012)

First author: Ehret, F, Filling Gaps in the Series of Noninnocent Hetero-1,3-diene Chelate Ligands: Ruthenium Complexes of Redox-Active alpha-Azocarbonyl and alpha-Azothiocarbonyl Ligands RNNC(R ‘)E, E = O or S,
INORGANIC CHEMISTRY, 51, 6237, (2012)

First author: Bagno, A, Understanding the Extraordinary Deshielding of 129Xe in a Permetallated Cryptophane by Relativistic DFT,
CHEMISTRY-A EUROPEAN JOURNAL, 18, 7341, (2012)

First author: Atkins, AJ, Probing the Electronic Structure of Substituted Ferrocenes with High-Resolution XANES Spectroscopy,
CHEMISTRY-A EUROPEAN JOURNAL, 18, 7021, (2012)

First author: Odoh, SO, Theoretical Study of the Reduction of Uranium(VI) Aquo Complexes on Titania Particles and by Alcohols,
CHEMISTRY-A EUROPEAN JOURNAL, 18, 7117, (2012)

First author: Garcia-Borras, M, The Exohedral Diels-Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h-C78: Comparison with D3h-C78 and M3N@D3h-C78 (M=Sc and Y) Reactivity,
CHEMISTRY-A EUROPEAN JOURNAL, 18, 7141, (2012)

First author: Devarajan, D, Are They Linear, Bent, or Cyclic? Quantum Chemical Investigation of the Heavier Group 14 and Group 15 Homologues of HCN and HNC,
CHEMISTRY-AN ASIAN JOURNAL, 7, 1296, (2012)

First author: Kukovec, BM, Structural preferences and isomerism in nickel(II) and copper(II) complexes with 3-hydroxypicolinic acid,
POLYHEDRON, 39, 66, (2012)

First author: Munoz-Castro, A, Relativistic effects in bonding and isomerization energy of the superheavy roentgenium ((111)Rg) cyanide,
POLYHEDRON, 39, 113, (2012)

First author: Shankar, R, Coordination and binding properties of zwitterionic glutathione with transition metal cations,
INORGANICA CHIMICA ACTA, 387, 125, (2012)

First author: Shi, GS, Unexpectedly strong anion-p interactions on the graphene flakes,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 1328, (2012)

First author: Zhu, JS, High-resolution electron-momentum spectroscopy of the valence orbitals of the iodine molecule,
PHYSICAL REVIEW A, 85, 1328, (2012)

First author: Ding, L, Alkylene-Chain Effect on Microwire Growth and Crystal Packing of pi-Moieties,
CHEMISTRY OF MATERIALS, 24, 1944, (2012)

First author: Dau, PD, Photoelectron spectroscopy and theoretical studies of UF5- and UF6-,
JOURNAL OF CHEMICAL PHYSICS, 136, 1944, (2012)

First author: Solovyeva, A, Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model,
JOURNAL OF CHEMICAL PHYSICS, 136, 1944, (2012)

First author: Yan, LK, Influence of the central atom on the electronic properties of Lindqvist polyoxometalates,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 988, 1, (2012)

First author: Safa, M, Reactivity of a Dimethylplatinum(II) Complex with the Bis(2-pyridyl)dimethylsilane Ligand: Easy Silicon-Carbon Bond Activation,
ORGANOMETALLICS, 31, 3539, (2012)

First author: Acharya, S, Palladium(II) complexes of terdentate azo ligands with an O,N,S donor set: Synthesis, spectroscopic characterization, X-ray structure and TD-DFT calculations,
POLYHEDRON, 38, 50, (2012)

First author: Ma, TY, `Theoretical Study of Second-order Nonlinear Optical Properties of Hexamolybdates-substituted Carbon Nanotubes,
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 33, 1057, (2012)

First author: Reber, AC, Palladium in the Gap: Cluster Assemblies with Band Edges Localized on Linkers,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 10207, (2012)

First author: Bae, GT, Time-Dependent Density Functional Theory Studies of Optical Properties of Ag Nanoparticles: Octahedra, Truncated Octahedra, and Icosahedra,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 10356, (2012)

First author: Chen, N, Sc2S@C-s(10528)-C-72: A Dimetallic Sulfide Endohedral Fullerene with a Non Isolated Pentagon Rule Cage,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 7851, (2012)

First author: Rejmak, P, Si-29 NMR in Cement: A Theoretical Study on Calcium Silicate Hydrates,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 9755, (2012)

First author: Li, FF, Electrosynthesis of a Sc3N@I-h-C-80 Methano Derivative from Trianionic Sc3N@I-h-C-80,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 7480, (2012)

First author: Ma, HX, Molecular structure, quantum chemical investigation, and thermal behavior of (DNAZ-CO)(2),
JOURNAL OF STRUCTURAL CHEMISTRY, 53, 534, (2012)

First author: Wang, JP, TDDFT studies on the structures and ECD spectra of chiral bisarylimidos bearing different lengths of o-alkoxy chain-substituted polyoxomolybdates,
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 35, 49, (2012)

First author: Gollub, C, Charge Migration in Organic Materials: Can Propagating Charges Affect the Key Physical Quantities Controlling Their Motion?,
ISRAEL JOURNAL OF CHEMISTRY, 52, 452, (2012)

First author: Garcia-Borras, M, The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 1671, (2012)

First author: Hisaindee, S, Solvent effects on the absorption spectra of arginine-salicylaldimine,
JOURNAL OF MOLECULAR LIQUIDS, 169, 48, (2012)

First author: Djukic, JP, Synthesis of Planar Chiral Iridacycles by Cationic Metal p-Coordination: Facial Selectivity, and Conformational and Stereochemical Consequences,
CHEMISTRY-A EUROPEAN JOURNAL, 18, 6063, (2012)

First author: Provorse, MR, Binding of carboxylates to gold nanoparticles: A theoretical study of the adsorption of formate on Au-20,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 987, 16, (2012)

First author: Mullin, JM, Time-dependent density functional methods for surface enhanced Raman scattering (SERS) studies,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 987, 32, (2012)

First author: Sang, YM, TDDFT Studies on the Electronic Structures and Chiroptical Properties of Mono-Tin-Substituted Wells-Dawson Polyoxotungstates,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 4152, (2012)

First author: Ferraro, F, A Relativistic Study of the Electronic and Magnetic Properties of Cerocene and Thorocene and Its Anions,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 4170, (2012)

First author: Jones, TE, Nucleophilic Substitution: A Charge Density Perspective,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 4233, (2012)

First author: Zarate, X, Photophysical properties of [Cu(binap)(2)](+) and [Pd(binap)(2)] complexes: A theoretical study,
POLYHEDRON, 37, 54, (2012)

First author: Pandey, KK, Theoretical investigation of triple bond in molybdenum complexes trans-[X(PMe3)(4) Mo E(Mes)] (X = F, Cl, Br, I; E = Si, Ge, Sn, Pb): A DFT study,
POLYHEDRON, 37, 85, (2012)

First author: Jablonski, M, Energetic and Geometrical Evidence of Nonbonding Character of Some Intramolecular Halogen center dot center dot center dot Oxygen and Other Y center dot center dot center dot Y Interactions,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 3753, (2012)

First author: Sun, GY, Theoretical Studies on Charge Transfer Properties of Carbazole Derivative DiPICz,
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 33, 794, (2012)

First author: Kauch, M, Spin-Spin Artificial DNA Intercalated with Silver Cations: Theoretical Prediction,
CHEMPHYSCHEM, 13, 1332, (2012)

First author: Djukic, JP, Synthesis, Characterization, and Fluxional Behavior of a 34 Electron Homochiral Dimetallic Complex with an Unsupported Hydride Bridge between Two Ru Atoms,
ORGANOMETALLICS, 31, 2821, (2012)

First author: Heshmat, M, On the Equivalence of Conformational and Enantiomeric Changes of Atomic Configuration for Vibrational Circular Dichroism Signs,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 3454, (2012)

First author: Thamarath, SS, Electron Spin Density Distribution in the Special Pair Triplet of Rhodobacter sphaeroides R26 Revealed by Magnetic Field Dependence of the Solid-State Photo-CIDNP Effect,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 5921, (2012)

First author: Schott, E, Electronic structure and molecular properties of paramagnetic hexanuclear Tantalum [Ta6X12Y6](3-) (X and Y = F, Cl, Br, I) cluster compounds,
POLYHEDRON, 36, 127, (2012)

First author: Knope, KE, Thorium(IV)-Selenate Clusters Containing an Octanuclear Th(IV) Hydroxide/Oxide Core,
INORGANIC CHEMISTRY, 51, 4239, (2012)

First author: Mironov, YV, Selective Two-Step Oxidation of mu(2)-S Ligands in Trigonal Prismatic Unit {Re-3(mu(6)-C)(mu(2)-S)(3)Re-3} of the Bioctahedral Cluster Anion [Re12CS17(CN)(6)](6-),
INORGANIC CHEMISTRY, 51, 4359, (2012)

First author: Irfan, A, Energy Decomposition Analysis of “H/OH” Derivatives of the Meridianal Isomer of tris(8-hydroxyquinolinato)aluminum (mer-Alq3),
JOURNAL OF THE CHEMICAL SOCIETY OF PAKISTAN, 34, 350, (2012)

First author: Gu, JF, Electronic Structures of Uranyl(VI) Carbonate Complexes in the Aqueous Phase,
ACTA PHYSICO-CHIMICA SINICA, 28, 792, (2012)

First author: da Costa, LM, Ab Initio, DFT and Semi-Empirical Studies on Interactions of Phosphoryl, Carbonyl, Imino and Thiocarbonyl Ligands with the Li+ Cation: Affinity and Associated Parameters,
JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY, 23, 648, (2012)

First author: Erasmus, JJC, Kinetics and mechanism of the oxidative addition of methyl iodide to [Rh(CH3COCHCOCF3)(CO) (P(OCH2)(3)CCH3)]: an experimental and computational study,
REACTION KINETICS MECHANISMS AND CATALYSIS, 105, 233, (2012)

First author: Afaneh, AT, Density functional study of substituted (-SH, -S, -OH, -Cl) hydrated ions of Hg2+,
THEORETICAL CHEMISTRY ACCOUNTS, 131, 233, (2012)

First author: Celik, MA, Borylene Complexes (BH)L2 and Nitrogen Cation Complexes (N+)L2: Isoelectronic Homologues of Carbones CL2,
CHEMISTRY-A EUROPEAN JOURNAL, 18, 5676, (2012)

First author: Li, YZ, INTERMOLECULAR CHARGE TRANSFER ENHANCED RESONANCE RAMAN SCATTERING OF CHARGE TRANSFER COMPLEX,
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 11, 273, (2012)

First author: Sheikhshoaie, I, Crystal structure and DFT calculations of methanol {E-N ‘-(2-hydroxybenzlidene)benzohydrazido} dioxidomolybdenum (VI) complex,
ARABIAN JOURNAL OF CHEMISTRY, 5, 173, (2012)

First author: Wolters, LP, Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective,
CHEMISTRYOPEN, 1, 96, (2012)

First author: Malecki, JG, Half-sandwich ruthenium(II) complexes with N- and N,(N,O)-donor ligands: molecular, electronic structures, and computational study,
STRUCTURAL CHEMISTRY, 23, 461, (2012)

First author: Linares-Flores, C, Reinterpreting the Role of the Catalyst Formal Potential. The case of Thiocyanate Electrooxidation Catalyzed by CoN4-Macrocyclic Complexes,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 7091, (2012)

First author: Miao, YR, Vibrational effects on the electron momentum distributions of valence orbitals of formamide,
JOURNAL OF CHEMICAL PHYSICS, 136, 7091, (2012)

First author: Ziegler, T, The implementation of a self-consistent constricted variational density functional theory for the description of excited states,
JOURNAL OF CHEMICAL PHYSICS, 136, 7091, (2012)

First author: Garcia-Fernandez, P, Insulators containing CuCl4X22- (X = H2O, NH3) units: Origin of the orthorhombic distortion observed only for CuCl4(H2O)(2)(2-),
PHYSICAL REVIEW B, 85, 7091, (2012)

First author: Hoseini, SJ, Reactivity and Mechanism in the Oxidative Addition of Allylic Halides to a Dimethylplatinum(II) Complex,
ORGANOMETALLICS, 31, 2357, (2012)

First author: Turbervill, RSP, Hydrophosphination of Carbodiimides Using Protic Heptaphosphide Cages: A Unique Effect of the Bimodal Activity of Protonated Group 15 Zintl Ions,
ORGANOMETALLICS, 31, 2452, (2012)

First author: de Silva, P, Pure-state noninteracting v-representability of electron densities from Kohn-Sham calculations with finite basis sets,
PHYSICAL REVIEW A, 85, 2452, (2012)

First author: Rokhsana, D, Role of the Tyr-Cys Cross-link to the Active Site Properties of Galactose Oxidase,
INORGANIC CHEMISTRY, 51, 3513, (2012)

First author: Miro, P, Uranyl-Peroxide Nanocapsules: Electronic Structure and Cation Complexation in [(UO2)(20)(mu-O-2)(30)](20-),
INORGANIC CHEMISTRY, 51, 3840, (2012)

First author: Li, HB, Density functional theory studies on structures and absorption spectra of [Au(tpy)Cl]2+and its derivatives: Role of basis set, functional, solvent effect, and spin orbit effect,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 112, 1642, (2012)

First author: Zhang, XF, Synthesis, Air Stability, Photobleaching, and DFT Modeling of Blue Light Emitting Platinum CCC-N-Heterocyclic Carbene Pincer Complexes,
ORGANOMETALLICS, 31, 1664, (2012)

First author: Seidu, I, Calculation of Exchange Coupling Constants in Triply-Bridged Dinuclear Cu(II) Compounds Based on Spin-Flip Constricted Variational Density Functional Theory,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 2268, (2012)

First author: Mosconi, E, Solvent Effects on the Adsorption Geometry and Electronic Structure of Dye-Sensitized TiO2: A First-Principles Investigation,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 5932, (2012)

First author: Pastore, M, Computational Investigation of Dye-Iodine Interactions in Organic Dye-Sensitized Solar Cells,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 5965, (2012)

First author: Macdonald, CLB, Experimental and Computational Insights into the Stabilization of Low-Valent Main Group Elements Using Crown Ethers and Related Ligands,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 4332, (2012)

First author: Smith, ARG, Effects of Fluorination on Iridium(III) Complex Phosphorescence: Magnetic Circular Dichroism and Relativistic Time-Dependent Density Functional Theory,
INORGANIC CHEMISTRY, 51, 2821, (2012)

First author: Reig, AJ, Combined Spectroscopic/Computational Studies of Vitamin B-12 Precursors: Geometric and Electronic Structures of Cobinamides,
INORGANIC CHEMISTRY, 51, 2867, (2012)

First author: Diaconescu, PL, mu-eta(6),eta(6)-Arene-Bridged Diuranium Hexakisketimide Complexes Isolable in Two States of Charge,
INORGANIC CHEMISTRY, 51, 2902, (2012)

First author: Liu, WH, An XAS study of speciation and thermodynamic properties of aqueous zinc bromide complexes at 25-150 degrees C,
CHEMICAL GEOLOGY, 298, 57, (2012)

First author: Bryleva, MA, X-ray absorption spectroscopic and magneto-chemical analysis of the atomic structure of copper(II) complexes with diacetyl monoxime 1′-phthalazinyl hydrazone,
JOURNAL OF STRUCTURAL CHEMISTRY, 53, 295, (2012)

First author: Hisaindee, S, Fluorescent Studies of Salicylaldehyde and Other Related Carbonyl Compounds for the Selective and Sensitive Detection of Zinc(II) Ions in Aqueous Solution,
JOURNAL OF FLUORESCENCE, 22, 677, (2012)

First author: Saielli, G, Computational F-19 NMR. 1. General features,
THEORETICAL CHEMISTRY ACCOUNTS, 131, 677, (2012)

First author: Nugent, TC, Noncovalent Bifunctional Organocatalysts: Powerful Tools for Contiguous Quaternary-Tertiary Stereogenic Carbon Formation, Scope, and Origin of Enantioselectivity,
CHEMISTRY-A EUROPEAN JOURNAL, 18, 4088, (2012)

First author: Seth, M, Range-Separated Exchange Functionals with Slater-Type Functions,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8, 901, (2012)

First author: Cong, S, Electronic properties and stabilities of methoxy-substituted Lindqvist polyoxometalates [Nb2W4O19CH3](3-) by DFT,
CHINESE SCIENCE BULLETIN, 57, 976, (2012)

First author: Tao, W, The origin of the unusual broad and intense visible absorption of tetrathiafulvalene-annulated zinc porphyrazine: A density functional theory study,
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 33, 26, (2012)

First author: Pandey, KK, Structure and bonding analysis in dihalobismuth complexes of iron, ruthenium and osmium [(eta(5)-C5H5)(CO)(2)M(BiX2)]: A theoretical study,
POLYHEDRON, 34, 84, (2012)

First author: Vibenholt, J, Application of Pb-204m Perturbed Angular Correlation of gamma-rays Spectroscopy in Coordination Chemistry,
INORGANIC CHEMISTRY, 51, 1992, (2012)

First author: Smith, SJ, Spectroscopic and Catalytic Characterization of a Functional (FeFeII)-Fe-III Biomimetic for the Active Site of Uteroferrin and Protein Cleavage,
INORGANIC CHEMISTRY, 51, 2065, (2012)

First author: Kamper, S, Solar Cell Sensitizer Models [Ru(bpy-R)(2)(NCS)(2)] Probed by Spectroelectrochemistry,
INORGANIC CHEMISTRY, 51, 2097, (2012)

First author: Schilter, D, Mixed-Valence Nickel-Iron Dithiolate Models of the [NiFe]-Hydrogenase Active Site,
INORGANIC CHEMISTRY, 51, 2338, (2012)

First author: Jackson, VE, Thermochemical Properties of Selenium Fluorides, Oxides, and Oxofluorides,
INORGANIC CHEMISTRY, 51, 2472, (2012)

First author: Seth, M, Application of magnetically-perturbed time-dependent density functional theory to magnetic circular dichroism. IV. The influence of zero-field splitting on the spectra of S > 1/2 molecules,
CHEMICAL PHYSICS, 395, 63, (2012)

First author: Andjelkovic, L, Magnetic criteria of aromaticity in a benzene cation and anion: how does the Jahn-Teller effect influence the aromaticity?,
TETRAHEDRON LETTERS, 53, 794, (2012)

First author: Fernandez, I, Alder-ene reaction: Aromaticity and activation-strain analysis,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 33, 509, (2012)

First author: Muller, TJ, A spectroscopic, electrochemical and DFT study of para-substituted ferrocene-containing chalcone derivatives: Structure of FcCOCHCH(p-(BuC6H4)-Bu-t),
POLYHEDRON, 33, 257, (2012)

First author: Martinez-Otero, D, Study on the intramolecular transannular chalcogen-tin interactions in dithiastannecine compounds,
POLYHEDRON, 33, 367, (2012)

First author: Flisak, Z, Thermodynamics of Titanium and Vanadium Reduction in Non-Aqueous Environment Calculated at Various Levels of Theory,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 1464, (2012)

First author: Zhang, WK, Dynamics of Solvent-Mediated Electron Localization in Electronically Excited Hexacyanoferrate(III),
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 134, 2581, (2012)

First author: Stephen, E, Redox Non-innocence of Thioether Crowns: Elucidation of the Electronic Structure of the Mononuclear Pd(III) Complexes [Pd([9]aneS(3))(2)](3+) and [Pd([18]aneS(6))](3+),
INORGANIC CHEMISTRY, 51, 1450, (2012)

First author: Fortier, S, Synthesis, Molecular and Electronic Structure of U-V(O)[N(SiMe3)(2)](3),
INORGANIC CHEMISTRY, 51, 1625, (2012)

First author: Saranya, G, Charge transport and optical properties of discotic liquid crystalline molecules THDDP and substituted THDP,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 112, 713, (2012)

First author: Azpiroz, JM, Modeling Surface Passivation of ZnS Quantum Dots,
JOURNAL OF PHYSICAL CHEMISTRY C, 116, 2740, (2012)

First author: Abraham, SA, Do Cation center dot center dot center dot p Interactions Always Need to be 1:1?,
CHEMPHYSCHEM, 13, 695, (2012)

First author: Delgado, A, Low-lying electronic excitations and optical absorption spectra of the black dye sensitizer: a first-principles study,
THEORETICAL CHEMISTRY ACCOUNTS, 131, 695, (2012)

First author: Janjua, MRSA, A DFT Study on The Two-Dimensional Second-Order Nonlinear Optical (NLO) Response of Terpyridine-Substituted Hexamolybdates: Physical Insight on 2D Inorganic-Organic Hybrid Functional Materials,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 131, 705, (2012)

First author: Longo, L, Comparison between theoretical and experimental electronic properties of some popular donor polymers for bulk-heterojunction solar cells,
SOLAR ENERGY MATERIALS AND SOLAR CELLS, 97, 139, (2012)

First author: de Beer, SBA, The Role of Protein Plasticity in Computational Rationalization Studies on Regioselectivity in Testosterone Hydroxylation by Cytochrome P450 BM3 Mutants,
CURRENT DRUG METABOLISM, 13, 155, (2012)

First author: Karakas, A, THE INVESTIGATION OF SECOND-ORDER NONLINEAR OPTICAL PROPERTIES OF P-NITROPHENYLAZOANILINE: SECOND HARMONIC GENERATION AND AB INITIO COMPUTATIONS,
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 11, 209, (2012)

First author: Skipper, CVJ, Transition Metal Hydrazide-Based Hydrogen-Storage Materials: the First Atoms-In-Molecules Analysis of the Kubas Interaction,
CHEMISTRY-A EUROPEAN JOURNAL, 18, 1750, (2012)

First author: Konig, C, Quantum Chemical Description of Absorption Properties and Excited-State Processes in Photosynthetic Systems,
CHEMPHYSCHEM, 13, 386, (2012)

First author: Bagno, A, Counterion effects on the W-183 NMR spectra of the lacunary Keggin polyoxotungstate [PW11O39](7-). Relativistic DFT calculations,
COMPTES RENDUS CHIMIE, 15, 118, (2012)

First author: Alegret, N, Electronic structure of IPR and non-IPR endohedral metallofullerenes: Connecting orbital and topological rules,
COMPTES RENDUS CHIMIE, 15, 152, (2012)

First author: Timmer, GH, Jahn-Teller distortion, ferromagnetic coupling, and electron delocalization in a high-spin Fe-Fe bonded dimer,
COMPTES RENDUS CHIMIE, 15, 192, (2012)

First author: Liu, IPC, Models for the trinuclear copper(II) cluster in the particulate methane monooxygenase from methanotrophic bacteria: Synthesis, spectroscopic and theoretical characterization of trinuclear copper(II) complexes,
COMPTES RENDUS CHIMIE, 15, 214, (2012)

First author: Lee, CR, Charge density studies on [(NO)Fe(S2C6H4)(2)][PPN] and [(NO)(3)Fe(S2C6H4)(3)] complexes,
COMPTES RENDUS CHIMIE, 15, 237, (2012)

First author: Senn, F, Electronic fine structure calculation of [Gd(DOTA)(H2O)](-) using LF-DFT: The zero field splitting,
COMPTES RENDUS CHIMIE, 15, 250, (2012)

First author: Kayanuma, M, Structures and spectral properties of heteroleptic copper (I) complexes: A theoretical study based on density functional theory,
COMPTES RENDUS CHIMIE, 15, 255, (2012)

First author: Ramos, J, A Curtin-Hammett mechanism for the copolymerization of ethylene and methyl acrylate monomer using a PymNox nickel catalyst as revealed by DFT computational studies,
JOURNAL OF MOLECULAR MODELING, 18, 515, (2012)

First author: Zhang, MX, BODIPY derivatives as n-type organic semiconductors: Isomer effect on carrier mobility,
ORGANIC ELECTRONICS, 13, 215, (2012)

First author: Erasmus, JJC, Oxidative addition of methyl iodide to [Rh(PhCOCHCOPh)(CO)(P(OCH2)(3)CCH3)]: an experimental and computational study,
CENTRAL EUROPEAN JOURNAL OF CHEMISTRY, 10, 256, (2012)

First author: Ayuela, A, sp magnetism in clusters of gold thiolates,
NEW JOURNAL OF PHYSICS, 14, 256, (2012)

First author: Hofener, S, Molecular properties via a subsystem density functional theory formulation: A common framework for electronic embedding,
JOURNAL OF CHEMICAL PHYSICS, 136, 256, (2012)

First author: Brue, DA, Magnetically Tunable Feshbach Resonances in Ultracold Li-Yb Mixtures,
PHYSICAL REVIEW LETTERS, 108, 256, (2012)

First author: Poor Kalhor, M, Reactivity of dialkoxydibutylstannanes toward carbon dioxide: A DFT study of electronic and steric effects,
POLYHEDRON, 32, 73, (2012)

First author: Enjalbert, Q, Optical Properties of a Visible Push-Pull Chromophore Covalently Bound to Carbohydrates: Solution and Gas-Phase Spectroscopy Combined to Theoretical Investigations,
JOURNAL OF PHYSICAL CHEMISTRY B, 116, 841, (2012)

First author: Dabbagh, HA, DFT investigation of endohedral boron oxide nanocapsules: Encapsulation of He, Ne, Ar, H, N, and Cl atoms,
CHEMICAL PHYSICS, 393, 86, (2012)

First author: Valles-Pardo, JL, Ab Initio Molecular Dynamics Study of Water Oxidation Reaction Pathways in Mono-Ru Catalysts,
CHEMPHYSCHEM, 13, 140, (2012)

First author: Lang, XF, Chemical Effects in SERS of Pyrazine Adsorbed on Au-Pd Bimetallic Nanoparticles: A Theoretical Investigation,
CHEMPHYSCHEM, 13, 237, (2012)

First author: Baranoff, E, Influence of Halogen Atoms on a Homologous Series of Bis-Cyclometalated Iridium(III) Complexes,
INORGANIC CHEMISTRY, 51, 799, (2012)

First author: Aliaga-Alcalde, N, Crystal Structure, Fluorescence, and Nanostructuration Studies of the First Zn-II Anthracene-Based Curcuminoid,
INORGANIC CHEMISTRY, 51, 864, (2012)

First author: Munoz-Castro, A, Nature of the Excited State of Triangulo Silver N-Heterocyclic Carbenes. Insights from Relativistic DFT Calculations,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 520, (2012)

First author: Pogany, P, Theoretical Study of the Structure and Bonding in ThC2 and UC2,
JOURNAL OF PHYSICAL CHEMISTRY A, 116, 747, (2012)

First author: Louwerse, MJ, Transferable basis sets of numerical atomic orbitals,
PHYSICAL REVIEW B, 85, 747, (2012)

First author: Coletti, C, Electron-Poor Rhenium Allenylidenes and Their Reactivity toward Phosphines: A Combined Experimental and Theoretical Study,
ORGANOMETALLICS, 31, 57, (2012)

First author: Bonnington, KJ, Activation of Anisole by Organoplatinum(II) Complexes: Evidence for Rate-Determining C-H Activation,
ORGANOMETALLICS, 31, 306, (2012)

First author: Ji, MB, Influence of solute-solvent coordination on the orientational relaxation of ion assemblies in polar solvents,
JOURNAL OF CHEMICAL PHYSICS, 136, 306, (2012)

First author: Gold, B, Selective Transition State Stabilization via Hyperconjugative and Conjugative Assistance: Stereoelectronic Concept for Copper-Free Click Chemistry,
JOURNAL OF ORGANIC CHEMISTRY, 77, 75, (2012)

First author: Lazzarini, IC, Exploring the exchange interaction in a mixed valence {(Co4Co2III)-Co-II} hexanuclear cluster with novel topology,
POLYHEDRON, 31, 779, (2012)

First author: Gopakumar, G, Hydroxylation Catalysis by Mononuclear and Dinuclear Iron Oxo Catalysts: a Methane Monooxygenase Model System versus the Fenton Reagent (FeO)-O-IV(H2O)(5)(2+),
INORGANIC CHEMISTRY, 51, 63, (2012)

First author: Baranoff, E, Acid-Induced Degradation of Phosphorescent Dopants for OLEDs and Its Application to the Synthesis of Tris-heteroleptic Iridium(III) Bis-cyclometalated Complexes,
INORGANIC CHEMISTRY, 51, 215, (2012)

First author: Scherer, W, On the Nature of beta-Agostic Interactions: A Comparison Between the Molecular Orbital and Charge Density Picture,
ELECTRON DENSITY AND CHEMICAL BONDING I: EXPERIMENTAL CHARGE DENSITY, 146, 159, (2012)

First author: Koritsanszky, T, New Directions in Pseudoatom-Based X-Ray Charge Density Analysis,
ELECTRON DENSITY AND CHEMICAL BONDING II: THEORETICAL CHARGE DENSITY, 147, 1, (2012)

First author: Fux, S, Electron Density in Quantum Theory,
ELECTRON DENSITY AND CHEMICAL BONDING II: THEORETICAL CHARGE DENSITY, 147, 99, (2012)

First author: Henning, J, Side-On Coordinated Distannene: An Unprecedented Nickel(0) Complex,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 51, 12869, (2012)

First author: Liao, MS, Assessment of dispersion corrections in DFT calculations on large biological systems,
MOLECULAR PHYSICS, 110, 3061, (2012)

First author: Valles-Pardo, JL, Structural rearrangements and reaction intermediates in a di-Mn water oxidation catalyst,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 15502, (2012)

First author: Berger, RJF, Relativistic effects in triphenylbismuth and their influence on molecular structure and spectroscopic properties,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 15520, (2012)

First author: Anselmi, C, Adsorption of organic dyes on TiO2 surfaces in dye-sensitized solar cells: interplay of theory and experiment,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 15963, (2012)

First author: Arcisauskaite, V, Electric field gradients in Hg compounds: Molecular orbital (MO) analysis and comparison of 4-component and 2-component (ZORA) methods,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 16070, (2012)

First author: Cavigliasso, G, Dinitrogen metal complexes with a strongly activated N-N bond: a computational investigation of [(Cy2N)(3)Nb-(mu-NN)-Nb(NCy2)(3)] and related [Nb-(mu-NN)-Nb] systems,
DALTON TRANSACTIONS, 41, 13948, (2012)

First author: Mortimer, AJP, Inter- and intramolecular reactions of 1-deoxy-1-thio-1,6-anhydrosugars with alpha-diazoesters: synthesis of the tagetitoxin core by photochemical ylide rearrangement,
ORGANIC & BIOMOLECULAR CHEMISTRY, 10, 8616, (2012)

First author: Jeanvoine, Y, Electronic structure and bonding of lanthanoid(III) carbonates,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 14822, (2012)

First author: Fernandez, I, Neutral noble gas compounds exhibiting a Xe-Xe bond: structure, stability and bonding situation,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 14869, (2012)

First author: Luo, Q, DFT studies on the structure and properties of the carbon aluminium Al3C cluster, a pseudohalogen superatom,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 14878, (2012)

First author: Castro, AC, Chemical bonding in supermolecular flowers,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 14905, (2012)

First author: Villanueva, EF, Small carbides of third-row main group elements: structure and bonding in C3X compounds (X = K-Br),
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 14923, (2012)

First author: Calhorda, MJ, Photophysical properties of iminopyrrolyl boron complexes: A DFT interpretation,
DALTON TRANSACTIONS, 41, 13210, (2012)

First author: Mandal, S, Synthesis, structure and band gap energy of covalently linked cluster-assembled materials,
DALTON TRANSACTIONS, 41, 12365, (2012)

First author: Iali, W, The inhibition of iridium-promoted water oxidation catalysis (WOC) by cucurbit[n]urils,
DALTON TRANSACTIONS, 41, 12233, (2012)

First author: Wang, DQ, Recent advances in computational actinoid chemistry,
CHEMICAL SOCIETY REVIEWS, 41, 5836, (2012)

First author: van der Eide, EF, Dinuclear Metalloradicals Featuring Unsupported Metal-Metal Bonds,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 51, 8361, (2012)

First author: Dognon, JP, A new, centered 32-electron system: the predicted [U@Si-20](6-)-like isoelectronic series,
CHEMICAL SCIENCE, 3, 2843, (2012)

First author: Conradie, J, Conformational analysis of triphenylphosphine in square planar organometallic complexes: [(PPh3)((MLLL3)-L-1-L-2)] and [M(acac)(L ‘)(PPh3)],
DALTON TRANSACTIONS, 41, 10633, (2012)

First author: Bo, C, On the electronic structure of giant polyoxometalates: Mo-132 vs. W72Mo60,
DALTON TRANSACTIONS, 41, 9984, (2012)

First author: Wang, JP, TDDFT studies on chiral organophosphonate substituted divacant Keggin-type polyoxotungstate: diplex multistep-redox-triggered chiroptical and NLO switch,
DALTON TRANSACTIONS, 41, 10097, (2012)

First author: Jaccob, M, A computational examination on the structure, spin-state energetics and spectroscopic parameters of high-valent Fe-IV=NTs species,
DALTON TRANSACTIONS, 41, 10430, (2012)

First author: Rogachev, AY, Functionalized fullerene cations {R-C-60}(+) from a theoretical point of view,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 10935, (2012)

First author: Manna, D, Complexation behavior of trivalent actinides and lanthanides with 1,10-phenanthroline-2,9-dicarboxylic acid based ligands: insight from density functional theory,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 11060, (2012)

First author: Aguado-Ullate, S, 3D-QSPR models for predicting the enantioselectivity and the activity for asymmetric hydroformylation of styrene catalyzed by Rh-diphosphane,
CATALYSIS SCIENCE & TECHNOLOGY, 2, 1694, (2012)

First author: Pan, QJ, Theoretical exploration of uranyl complexes of a designed polypyrrolic macrocycle: structure/property effects of hinge size on Pacman-shaped complexes,
DALTON TRANSACTIONS, 41, 8878, (2012)

First author: Das, AK, UV-vis-NIR and EPR characterisation of the redox series [MQ(3)](2+,+,0,-,2-), M=Ru or Os, and Q=o-quinone derivative,
DALTON TRANSACTIONS, 41, 8913, (2012)

First author: Zheng, H, C-74 endohedral metallofullerenes violating the isolated pentagon rule: a density functional theory study,
NANOSCALE, 4, 4530, (2012)

First author: Amat, A, Challenges in the simulation of dye-sensitized ZnO solar cells: quantum confinement, alignment of energy levels and excited state nature at the dye/semiconductor interface,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 10662, (2012)

First author: Van Yperen-De Deyne, A, Accurate spin-orbit and spin-other-orbit contributions to the g-tensor for transition metal containing systems,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 10690, (2012)

First author: Guidez, EB, Theoretical analysis of the optical excitation spectra of silver and gold nanowires,
NANOSCALE, 4, 4190, (2012)

First author: Pinter, B, On the origin of the steric effect,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 9846, (2012)

First author: Vijayakumar, M, Structure and stability of hexa-aqua V(III) cations in vanadium redox flow battery electrolytes,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 10233, (2012)

First author: Skipper, CVJ, The Kubas interaction in M(II) (M = Ti, V, Cr) hydrazine-based hydrogen storage materials: a DFT study,
DALTON TRANSACTIONS, 41, 8515, (2012)

First author: Kunkel, DA, Dipole driven bonding schemes of quinonoid zwitterions on surfaces,
CHEMICAL COMMUNICATIONS, 48, 7143, (2012)

First author: Vidjayacoumar, B, Rigid NON- and NSN-ligand complexes of tetravalent and trivalent uranium: comparison of U-OAr2 and U-SAr2 bonding,
DALTON TRANSACTIONS, 41, 8175, (2012)

First author: Ramirez, FD, Uranyl complexes formed with a para-t-butylcalix[4]arene bearing phosphinoyl pendant arms on the lower rim. Solid and solution studies,
RADIOCHIMICA ACTA, 100, 359, (2012)

First author: Ning, CG, Probing the electronic structure and chemical bonding of the “staple” motifs of thiolate gold nanoparticles: Au(SCH3)(2)(-) and Au-2(SCH3)(3)(-),
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 9323, (2012)

First author: Caramori, GF, The nature of Ru-NO bonds in ruthenium tetraazamacrocycle nitrosyl complexes-a computational study,
DALTON TRANSACTIONS, 41, 7327, (2012)

First author: Kovyrshin, A, Selective TDDFT with automatic removal of ghost transitions: application to a perylene-dye-sensitized solar cell model,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 8608, (2012)

First author: Geethalakshmi, KR, An interpretation of the absorption and emission spectra of the gold dimer using modern theoretical tools,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 8732, (2012)

First author: Roy, S, Theoretical Evidence of the Stabilization of an Unusual Four-Membered Metallacycloallene by a Transition-Metal Fragment,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 51, 5347, (2012)

First author: Akbari, A, Donor Acceptor Bond in [NPCl2](3)-MCl3 Adducts, a DFT Study and Comparison of Results with Experimental X-Ray Data,
E-JOURNAL OF CHEMISTRY, 9, 2097, (2012)

First author: Wenzel, SE, A new series of isoreticular copper-based metal-organic frameworks containing non-linear linkers with different group 14 central atoms,
JOURNAL OF MATERIALS CHEMISTRY, 22, 10294, (2012)

First author: Zhang, MX, Modification of n-Type Organic Semiconductor Performance of Perylene Diimides by Substitution in Different Positions: Two-Dimensional pi-Stacking and Hydrogen Bonding,
CHEMSUSCHEM, 5, 879, (2012)

First author: Zang, LH, The all non-metal homodinuclear and heterodinuclear sandwich-like compounds C-2(eta(3)-L-3)(2) and BN(eta(3)-L-3)(2) (L = BCO, BNN and CBO),
DALTON TRANSACTIONS, 41, 5869, (2012)

First author: Grilj, J, Photophysics of the galvinoxyl free radical revisited,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 6352, (2012)

First author: Abdalla, JAB, Characterisation of the paramagnetic [2Fe-2S](+) centre in palustrisredoxin-B (PuxB) from Rhodopseudomonas palustris CGA009: g-matrix determination and spin coupling analysis,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 6526, (2012)

First author: Li, Q, Investigation of spin-flip reactions of Nb + CH3CN by relativistic density functional theory,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 6833, (2012)

First author: Xu, WH, Rare-earth monocarbonyls MCO: comprehensive infrared observations and a transparent theoretical interpretation for M = Sc; Y; La-Lu,
CHEMICAL SCIENCE, 3, 1548, (2012)

First author: Bridgeman, AJ, Modelling the circularly and linearly polarised spectrum of [Ni(en)(3)](2+),
DALTON TRANSACTIONS, 41, 5362, (2012)

First author: Birjkumar, KH, Is gluconate a good model for isosaccharinate in uranyl(VI) chemistry? A DFT study,
DALTON TRANSACTIONS, 41, 5542, (2012)

First author: Senthilnathan, D, Evidence for the powerful catalytic ability of imidozirconocene complex from its epoxide ring cleavage reactions – A DFT mechanistic view,
JOURNAL OF CHEMICAL SCIENCES, 124, 167, (2012)

First author: Zhang, T, A DFT study on the second-order nonlinear optical properties of the plenary mixed-metal polyoxometalate,
MOLECULAR SIMULATION, 38, 518, (2012)

First author: Rojas, G, Surface state engineering of molecule-molecule interactions,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 4971, (2012)

First author: Echeverria, C, The paramagnetic and luminescent [Re6Se8I6](3-) cluster. Its potential use as an antitumoral and biomarker agent,
NEW JOURNAL OF CHEMISTRY, 36, 927, (2012)

First author: Grelaud, G, Multistate Redox-Active Metalated Triarylamines,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 36, 65, (2012)

First author: Chen, XK, An efficient strategy for designing n-type organic semiconductor materials-introducing a six-membered imide ring into aromatic diimides,
JOURNAL OF MATERIALS CHEMISTRY, 22, 6471, (2012)

First author: Petrie, S, The interaction of His337 with the Mn4Ca cluster of photosystem II,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 4651, (2012)

First author: Dau, PD, Observation and investigation of the uranyl tetrafluoride dianion (UO2F42-) and its solvation complexes with water and acetonitrile,
CHEMICAL SCIENCE, 3, 1137, (2012)

First author: Pandey, KK, What is the best bonding model of the (sigma-H-BR) species bound to a transition metal? Bonding analysis in complexes [(H)(2)Cl(PMe3)2M(sigma-H-BR)] (M = Fe, Ru, Os),
DALTON TRANSACTIONS, 41, 3278, (2012)

First author: Emslie, DJH, A study of M-X-BR3 (M = Pt, Pd or Rh; X = Cl or I) interactions in square planar ambiphilic ligand complexes: structural, spectroscopic, electrochemical and computational comparisons with borane-free analogues,
DALTON TRANSACTIONS, 41, 3523, (2012)

First author: Fox, AR, A highly reduced cyanogen ligand derived from cyanide reductive coupling,
CHEMICAL COMMUNICATIONS, 48, 3061, (2012)

First author: Romanov, AS, The first triple-decker complex with the PtMe3 fragment: CpCo(mu-1,3-C3B2Me5)PtMe3,
MENDELEEV COMMUNICATIONS, 22, 13, (2012)

First author: Vila-Nadal, L, Exploring the rotational isomerism in non-classical Wells-Dawson anions {W18X}: a combined theoretical and mass spectrometry study,
DALTON TRANSACTIONS, 41, 2264, (2012)

First author: Guan, W, DFT study of ionic peapod structures from single-walled carbon nanotubes and Lindqvist tungstates,
DALTON TRANSACTIONS, 41, 2798, (2012)

First author: Rogachev, AY, Functionalized corannulene cations: a detailed theoretical survey,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 3554, (2012)

First author: Cantalupo, SA, High-Spin Square-Planar CoII and FeII Complexes and Reasons for Their Electronic Structure,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 51, 1000, (2012)

First author: Abo-Amer, A, The role of solvent in organometallic chemistry – Oxidative addition with dichloromethane or chloroform,
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 90, 46, (2012)

First author: Aguado-Ullate, S, Theoretical Studies of Asymmetric Hydroformylation Using the Rh-(R,S)-BINAPHOS Catalyst-Origin of Coordination Preferences and Stereoinduction,
CHEMISTRY-A EUROPEAN JOURNAL, 18, 995, (2012)

First author: Pubill-Ulldemolins, C, Activation of Diboron Reagents with Bronsted Bases and Alcohols: An Experimental and Theoretical Perspective of the Organocatalytic Boron Conjugate Addition Reaction,
CHEMISTRY-A EUROPEAN JOURNAL, 18, 1121, (2012)

First author: Carraro, M, Organic-Inorganic Molecular Nano-Sensors: A Bis-Dansylated Tweezer-Like Fluoroionophore Integrating a Polyoxometalate Core,
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 18, 281, (2012)

First author: Rutkowski, PX, Gas-phase lanthanide chloride clusters: relationships among ESI abundances and DFT structures and energetics,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 1965, (2012)

First author: Kobelt, C, Synthesis and structural characterisation of neutral pentacoordinate silicon(IV) complexes with a tridentate dianionic N,N,S chelate ligand,
DALTON TRANSACTIONS, 41, 2148, (2012)

First author: Kuhn, A, Reduction potentials of para-substituted nitrobenzenesuan infrared, nuclear magnetic resonance, and density functional theory study,
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 25, 58, (2012)

First author: Pastore, M, Computational modelling of TiO2 surfaces sensitized by organic dyes with different anchoring groups: adsorption modes, electronic structure and implication for electron injection/recombination,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 14, 920, (2012)

First author: Babashkina, MG, Influence of CH2Cl2 for the structure stabilization of the Ni-II complex [Ni{6-MeO(O)CC6H4NHC(S)NP(S)(OiPr)(2)-1,5-S,S ‘}(2)]center dot CH2Cl2,
CRYSTENGCOMM, 14, 370, (2012)

First author: Zhu, JF, Solid-state O-17 NMR and computational studies of terminal transition metal oxo compounds,
CHEMICAL SCIENCE, 3, 391, (2012)

First author: Dahl, EW, Antiferromagnetic coupling across a tetrametallic unit through noncovalent interactions,
CHEMICAL SCIENCE, 3, 602, (2012)

First author: Piram, A, Photochemical behaviour of propranolol in environmental waters: the hydroxylated photoproducts,
INTERNATIONAL JOURNAL OF ENVIRONMENTAL ANALYTICAL CHEMISTRY, 92, 96, (2012)

First author: Takahata, Yuji, Substituent effects in chain and ring pi-systems studied by core-electron binding energies calculated by density functional theory,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 978, 77, (2011)

First author: von Eschwege, Karel G., Dithizone and Its Oxidation Products: A DFT, Spectroscopic, and X-ray Structural Study,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 14637, (2011)

First author: Mitoraj, Mariusz Pawel, Bonding in Ammonia Borane: An Analysis Based on the Natural Orbitals for Chemical Valence and the Extended Transition State Method (ETS-NOCV),
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 14708, (2011)

First author: Azpiroz, Jon M., Modeling ZnS and ZnO Nanostructures: Structural, Electronic, and Optical Properties,
JOURNAL OF PHYSICAL CHEMISTRY C, 115, 25219, (2011)

First author: Jacob, Christoph R., Unambiguous optimization of effective potentials in finite basis sets,
JOURNAL OF CHEMICAL PHYSICS, 135, 25219, (2011)

First author: Denning, Robert G., Covalency in the 4f Shell of tris-Cyclopentadienyl Ytterbium (YbCp3)-A Spectroscopic Evaluation,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 20644, (2011)

First author: Pavanello, Michele, Modelling charge transfer reactions with the frozen density embedding formalism,
JOURNAL OF CHEMICAL PHYSICS, 135, 20644, (2011)

First author: Thomas, Kolle E., Synthesis and Molecular Structure of Gold Triarylcorroles,
INORGANIC CHEMISTRY, 50, 12844, (2011)

First author: Uray, Georg, Absolute configuration of axially chiral bisquinolones: DFT calculations and X-ray crystallography,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 977, 103, (2011)

First author: Jacobs, Michael B., A Surfaced-Enhanced Raman Spectroscopy and Density Functional Theory Study of [Au(CN)(2)](-)/[Au(CN)(4)](-) Adsorbed on Gold Nanoparticles,
JOURNAL OF PHYSICAL CHEMISTRY C, 115, 24115, (2011)

First author: Jimenez-Halla, J. Oscar C., Organomagnesium clusters: Structure, stability, and bonding in archetypal models,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 696, 4104, (2011)

First author: Pietrzyk, Piotr, Heterogeneous Binding of Dioxygen: EPR and DFT Evidence for Side-On Nickel(II)-Superoxo Adduct with Unprecedented Magnetic Structure Hosted in MFI Zeolite,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 19931, (2011)

First author: Mandal, Sukhendu, [As7M(CO)(3)](3-) M = Cr, Mo, W: Bonding and Electronic Structure of Cluster Assemblies with Metal Carbonyls,
JOURNAL OF PHYSICAL CHEMISTRY C, 115, 23704, (2011)

First author: Ikeda, Yuji, Theoretical Study of Gallium Nitride Crystal Growth Reaction Mechanism,
JAPANESE JOURNAL OF APPLIED PHYSICS, 50, 23704, (2011)

First author: Zhao, Xiu-ming, Chemical Enhancement on Surface-Enhanced Resonance Raman Scattering of Au-3-1,4-Benzenedithiol-Au-3 Junction,
CHINESE JOURNAL OF CHEMICAL PHYSICS, 24, 665, (2011)

First author: Belhocine, Y., DFT and TD-DFT Study of Structure and Properties of Semiconductive Hybrid Networks Formed by Bismuth Halides and Different Polycyclic Aromatic Ligands,
E-JOURNAL OF CHEMISTRY, 8, S195, (2011)

First author: El Moll, Hani, Lanthanide Polyoxocationic Complexes: Experimental and Theoretical Stability Studies and Lewis Acid Catalysis,
CHEMISTRY-A EUROPEAN JOURNAL, 17, 14129, (2011)

First author: Chong, Delano P., Density functional theory study of the vertical ionization energies of the valence and core electrons of cyclopentadiene, pyrrole, furan, and thiophene,
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 89, 1477, (2011)

First author: Loginov, Dmitry A., (Methoxyborole)cobalt Complexes – Synthesis, Structures and Bonding,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 89, 5422, (2011)

First author: Stachowicz, Anna, DFT studies of cation binding by beta-cyclodextrin,
THEORETICAL CHEMISTRY ACCOUNTS, 130, 939, (2011)

First author: Cong, Sha, Quantum chemical studies of Lindqvist-type polyoxometalates containing late 3d transition metals ([(py)(MW5O18)-W-II](4-) (M = Fe, Co, Ni)): M-II-N bonding and second-order nonlinear optical properties,
THEORETICAL CHEMISTRY ACCOUNTS, 130, 1043, (2011)

First author: Hu, Jian Zhi, Characterizing Surface Acidic Sites in Mesoporous-Silica-Supported Tungsten Oxide Catalysts Using Solid-State NMR and Quantum Chemistry Calculations,
JOURNAL OF PHYSICAL CHEMISTRY C, 115, 23354, (2011)

First author: Wang, Jian-Ping, DFT studies on the electronic properties of organometallic-polyoxomolybdate anions [Cp*nMo6O19-n]((2-n)-) (n=1 or 2): Revealing bonding features of Cp*-Mo,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 976, 1, (2011)

First author: Perras, Frederic A., Residual dipolar coupling between quadrupolar nuclei under magic-angle spinning and double-rotation conditions,
JOURNAL OF MAGNETIC RESONANCE, 213, 82, (2011)

First author: Panigrahi, Swati, Structure and Energy of Non-Canonical Basepairs: Comparison of Various Computational Chemistry Methods with Crystallographic Ensembles,
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS, 29, 541, (2011)

First author: Zarate, Ximena, A DFT/TDDFT Study of Porphyrazines and Phthalocyanine Oxo-Titanium Derivatives as Potential Dyes in Solar Cells,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 111, 4186, (2011)

First author: Courcot, Blandine, Modeling the Interactions Between Polyoxometalates and Their Environment,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 3143, (2011)

First author: Chai, Shuo, Density Functional Theory Study on Electron and Hole Transport Properties of Organic Pentacene Derivatives with Electron-Withdrawing Substituent,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 3218, (2011)

First author: Zhang, Yi-Quan, Strong anisotropy barriers of two theoretically modeled cyano-bridged magnets [(PY5Me(2))(4)M4Re(CN)(7)](5+) (M = V-II, Ni-II): DFT predictions,
POLYHEDRON, 30, 3228, (2011)

First author: Tavernelli, Ivano, Nonadiabatic molecular dynamics with solvent effects: A LR-TDDFT QM/MM study of ruthenium (II) tris (bipyridine) in water,
CHEMICAL PHYSICS, 391, 101, (2011)

First author: Kovyrshin, Arseny, Potential-energy surfaces of local excited states from subsystem- and selective Kohn-Sham-TDDFT,
CHEMICAL PHYSICS, 391, 147, (2011)

First author: Trueba, A., Cr3+-Doped Fluorides and Oxides: Role of Internal Fields and Limitations of the Tanabe-Sugano Approach,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 13399, (2011)

First author: Hu, Shao-Wen, Reaction Mechanism of Cl-2 and 1-Alkyl-3-methylimidazolium Chloride Ionic Liquids,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 13452, (2011)

First author: Hatakeyama, Takuji, Synthesis of BN-Fused Polycyclic Aromatics via Tandem Intramolecular Electrophilic Arene Borylation,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 18614, (2011)

First author: Pellegrin, Yann, New Heteroleptic Bis-Phenanthroline Copper(I) Complexes with Dipyridophenazine or Imidazole Fused Phenanthroline Ligands: Spectral, Electrochemical, and Quantum Chemical Studies,
INORGANIC CHEMISTRY, 50, 11309, (2011)

First author: Banerjee, Abhishek, Polyoxomolybdodiphosphonates: Examples Incorporating Ethylidenepyridines,
INORGANIC CHEMISTRY, 50, 11667, (2011)

First author: Jones, Travis E., Bond Bundles and the Origins of Functionality,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 12582, (2011)

First author: Rimola, Albert, Ab Initio Design of Chelating Ligands Relevant to Alzheimer’s Disease: Influence of Metalloaromaticity,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 12659, (2011)

First author: Cukrowski, Ignacy, QTAIM and ETS-NOCV Analyses of Intramolecular CH center dot center dot center dot HC Interactions in Metal Complexes,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 12746, (2011)

First author: von Hopffgarten, Moritz, Building a Bridge between Coordination Compounds and Clusters: Bonding Analysis of the Icosahedral Molecules [M(ER)(12)] (M = Cr, Mo, W; E = Zn, Cd, Hg),
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 12758, (2011)

First author: Anderson, James S. M., Quantum Theory of Atoms in Molecules: Results for the SR-ZORA Hamiltonian,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 13001, (2011)

First author: Fischer, A., Experimental and Theoretical Charge Density Studies at Subatomic Resolution,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 13061, (2011)

First author: Feixas, Ferran, Understanding Conjugation and Hyperconjugation from Electronic Delocalization Measures,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 13104, (2011)

First author: Diebold, Adrienne R., Activation of alpha-Keto Acid-Dependent Dioxygenases: Application of an {FeNO}(7)/{FeO2}(8) Methodology for Characterizing the Initial Steps of O-2 Activation,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 18148, (2011)

First author: Poltev, V. I., DFT study of DNA sequence dependence at the level of dinucleoside monophosphates,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 975, 69, (2011)

First author: Santhanamoorthi, N., Long-Range Charge Transfer in Donor-Peptide Bridge-Acceptor Model Systems-A Theoretical Study,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 111, 3904, (2011)

First author: Ravelli, Davide, Predicting the UV Spectrum of Polyoxometalates by TD-DFT,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 2983, (2011)

First author: Zhekova, Hristina R., Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory,
JOURNAL OF CHEMICAL PHYSICS, 135, 2983, (2011)

First author: Safa, Muhieddine, The Chemistry of [PtMe2(1,2-bis(2-pyridyl)ethane)]: Remarkable Impact of an Easily Dissociated Chelate Ligand,
ORGANOMETALLICS, 30, 5625, (2011)

First author: Zhang Di, Density Functional Theory Studies on the Electronic Properties of Dilacunary gamma-Keggin Polyoxometalate Anions,
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 32, 2613, (2011)

First author: Makowska-Janusik, M., Peculiarities of the Environmental Influence on the Optical Properties of Push-Pull Nonlinear Optical Molecules: A Theoretical Study,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 12251, (2011)

First author: Canac, Yves, Flexible Diphosphine Ligands with Overall Charges of 0,+1, and +2: Critical Role of the Electrostatics in Favoring Trans over Cis Coordination,
INORGANIC CHEMISTRY, 50, 10810, (2011)

First author: Wiebelhaus, Nicholas J., Metal-Sulfur Valence Orbital Interaction Energies in Metal-Dithiolene Complexes: Determination of Charge and Overlap Interaction Energies by Comparison of Core and Valence Ionization Energy Shifts,
INORGANIC CHEMISTRY, 50, 11021, (2011)

First author: Guerra, Celia Fonseca, Telomere Structure and Stability: Covalency in Hydrogen Bonds, Not Resonance Assistance, Causes Cooperativity in Guanine Quartets,
CHEMISTRY-A EUROPEAN JOURNAL, 17, 12612, (2011)

First author: El-Hamdi, Majid, An Analysis of the Isomerization Energies of 1,2-/1,3-Diazacyclobutadiene, Pyrazole/Imidazole, and Pyridazine/Pyrimidine with the Turn-Upside-Down Approach,
JOURNAL OF ORGANIC CHEMISTRY, 76, 8913, (2011)

First author: Chen, Xian-Kai, A Promising Approach to Obtain Excellent n-Type Organic Field-Effect Transistors: Introducing Pyrazine Ring,
JOURNAL OF PHYSICAL CHEMISTRY C, 115, 21416, (2011)

First author: Jissy, A. K., pi-Stacking interactions between G-quartets and circulenes: A computational study,
JOURNAL OF CHEMICAL SCIENCES, 123, 891, (2011)

First author: Shi Le-Lei, Valence orbitals of W(CO)(6) using electron momentum spectroscopy,
CHINESE PHYSICS B, 20, 891, (2011)

First author: Johansen, Inge, Substituent effects on metallocorrole spectra: insights from chromium-oxo and molybdenum-oxo triarylcorroles,
JOURNAL OF PORPHYRINS AND PHTHALOCYANINES, 15, 1335, (2011)

First author: Gryff-Keller, Adam, Theoretical modeling of C-13 NMR chemical shiftsuHow to use the calculation results,
CONCEPTS IN MAGNETIC RESONANCE PART A, 38A, 289, (2011)

First author: Megger, Dominik A., Silver(I)-mediated Hoogsteen-type base pairs,
JOURNAL OF INORGANIC BIOCHEMISTRY, 105, 1398, (2011)

First author: Kepenekian, Mikael, Toward Reliable DFT Investigations of Mn-Porphyrins through CASPT2/DFT Comparison,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 3532, (2011)

First author: Steinmann, Stephan N., Comprehensive Bench marking of a Density-Dependent Dispersion Correction,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 3567, (2011)

First author: Chai, Shuo, Understanding electron-withdrawing substituent effect on structural, electronic and charge transport properties of perylene bisimide derivatives,
ORGANIC ELECTRONICS, 12, 1806, (2011)

First author: Fantacci, Simona, A computational approach to the electronic and optical properties of Ru(II) and Ir(III) polypyridyl complexes: Applications to DSC, OLED and NLO,
COORDINATION CHEMISTRY REVIEWS, 255, 2704, (2011)

First author: Barngrover, Brian M., Incremental Binding Energies of Gold(I) and Silver(I) Thiolate Clusters,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 11818, (2011)

First author: Luo, Sijie, Noncollinear Spins Provide a Self-Consistent Treatment of the Low-Spin State of a Biomimetic Oxomanganese Synthetic Trimer Inspired by the Oxygen Evolving Complex of Photosystem II,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 2629, (2011)

First author: Ong, S. Vincent, Origin of Oxidation and Support-Induced Structural Changes in Pd-4 Clusters Supported on TiO2,
JOURNAL OF PHYSICAL CHEMISTRY C, 115, 20217, (2011)

First author: Srebro, Monika, Optical Rotation Calculated with Time-Dependent Density Functional Theory: The OR45 Benchmark,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 10930, (2011)

First author: Bouchakri, Naima, Bonding analysis and electronic structure of transition metal-benzoquinoline complexes: A theoretical study,
POLYHEDRON, 30, 2644, (2011)

First author: Martinie, Ryan J., Computational Investigations of Ligand Fluxionality in Fe-3(C8H8)(3),
ORGANOMETALLICS, 30, 5196, (2011)

First author: Jochmann, Phillip, Preparation, Structure, and Ether Cleavage of a Mixed Hapticity Allyl Compound of Calcium,
ORGANOMETALLICS, 30, 5291, (2011)

First author: Morton, Seth Michael, A discrete interaction model/quantum mechanical method to describe the interaction of metal nanoparticles and molecular absorption,
JOURNAL OF CHEMICAL PHYSICS, 135, 5291, (2011)

First author: Per, Manolo C., Zero-variance zero-bias quantum Monte Carlo estimators for the electron density at a nucleus,
JOURNAL OF CHEMICAL PHYSICS, 135, 5291, (2011)

First author: Munoz-Castro, Alvaro, Bonding and Magnetic Response Properties of Several Toroid Structures. Insights of the Role of Ni2S2 as a Building Block from Relativistic Density Functional Theory Calculations,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 10789, (2011)

First author: Gruden-Pavlovic, Maja, Treatment of the Multimode Jahn-Teller Problem in Small Aromatic Radicals,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 10801, (2011)

First author: Ji, Minbiao, Interdependence of Conformational and Chemical Reaction Dynamics during Ion Assembly in Polar Solvents,
JOURNAL OF PHYSICAL CHEMISTRY B, 115, 11399, (2011)

First author: Alperovich, Igor, Understanding the Electronic Structure of 4d Metal Complexes: From Molecular Spinors to L-Edge Spectra of a di-Ru Catalyst,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 15786, (2011)

First author: Tanase, Stefania, Rationalization of the Lanthanide-Ion-Driven Magnetic Properties in a Series of 4f-5d Cyano-Bridged Chains,
INORGANIC CHEMISTRY, 50, 9678, (2011)

First author: Silvi, Bernard, Localization and Localizability in Quantum Organic Chemistry: Localized Orbitals and Localization Functions,
CURRENT ORGANIC CHEMISTRY, 15, 3555, (2011)

First author: Andrews, Lester, Matrix Infrared Spectroscopy and a Theoretical Investigation of SUO and US2,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 15, 4457, (2011)

First author: Petz, Wolfgang, The Reaction of BeCl2 with Carbodiphosphorane C(PPh3)(2); Experimental and Theoretical Studies,
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 637, 1702, (2011)

First author: Takagi, Nozomi, Bonding Situation in “Early-Late” Transition Metal Complexes Cl3M-M ‘(PCl3)(4) (M = Ti, Zr, Hf; M ‘ = Co, Rh, Ir) – Theoretical Study for a Ligand Fine Tuning of M-M ‘ Bonds,
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 637, 1728, (2011)

First author: Wei, Fan, Excited States and Absorption Spectra of UF6: A RASPT2 Theoretical Study with Spin-Orbit Coupling,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 3223, (2011)

First author: Sandala, Gregory M., Calibration of DFT Functionals for the Prediction of Fe-57 Mossbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove Essential,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 3232, (2011)

First author: Su, Jing, Theoretical Study of the Luminescent States and Electronic Spectra of UO2Cl2 in an Argon Matrix,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 3293, (2011)

First author: Kavun, V. Ya, Intramolecular mobility and phase transitions in ammonium oxofluoroniobates (NH4)(2)NbOF5 and (NR4)(3)NbOF6, a NMR and DFT study,
JOURNAL OF FLUORINE CHEMISTRY, 132, 698, (2011)

First author: Liu, Z., H+ ions on graphene electrode as hydrogen storage reservoirs,
COMPUTATIONAL MATERIALS SCIENCE, 50, 3257, (2011)

First author: Muecke, Philipp, Electron delocalization in vinyl ruthenium substituted cyclophanes: Assessment of the through-space and the through-bond pathways,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 696, 3186, (2011)

First author: Djukic, Jean-Pierre, Adventitious formation of a new oxopentadienyl Mn(I) tricarbonyl complex: Structural study and bonding investigation of (eta(5)-CH2C(Fc)CHC(Fc)O)Mn(CO)(3),
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 696, 3268, (2011)

First author: Yan Anping, DFT Study on the Interaction between Fullerere and Cerium Porphrin,
ACTA CHIMICA SINICA, 69, 2075, (2011)

First author: Wang Yongxia, DFT Study on the Copolymerization Mechanism of Ethylene with Cyclopentadiene by the Titanium Complexes Bearing Two beta-Enaminoketonato Ligands,
ACTA CHIMICA SINICA, 69, 2085, (2011)

First author: Garcia-Lastra, J. M., Communication: Strong excitonic and vibronic effects determine the optical properties of Li2O2,
JOURNAL OF CHEMICAL PHYSICS, 135, 2085, (2011)

First author: Chval, Zdenek, Modeling the RNA 2 ‘ OH Activation: Possible Roles of Metal Ion and Nucleobase as Catalysts in Self-Cleaving Ribozymes,
JOURNAL OF PHYSICAL CHEMISTRY B, 115, 10943, (2011)

First author: Zhekova, Hristina R., First Principle Simulation of the Temperature Dependent Magnetic Circular Dichroism of a Trinuclear Copper Complex in the Presence of Zero Field Splitting,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 10323, (2011)

First author: Conrad, Karen S., Spectroscopic and Computational Studies of Glutathionylcobalamin: Nature of Co-S Bonding and Comparison to Co-C Bonding in Coenzyme B-12,
INORGANIC CHEMISTRY, 50, 8755, (2011)

First author: Ramirez-Tagle, Rodrigo, Probing the aromaticity of the [(HtAc)(3)(mu(2)-H)(6)], [(HtTh)(3)(mu(2)-H)(6)],(+), and [(HtPa)(3)(mu(2)-H)(6)] clusters,
JOURNAL OF CHEMICAL PHYSICS, 135, 8755, (2011)

First author: Smith, Arthur R. G., Spin-Orbit Coupling in Phosphorescent Iridium(III) Complexes,
CHEMPHYSCHEM, 12, 2428, (2011)

First author: Zhou, Binbin, A Highly Distorted Open-Shell Endohedral Zintl Cluster: [Mn@Pb-12](3-),
INORGANIC CHEMISTRY, 50, 8028, (2011)

First author: Gardner, Benedict M., The Nature of Unsupported Uranium-Ruthenium Bonds: A Combined Experimental and Theoretical Study,
CHEMISTRY-A EUROPEAN JOURNAL, 17, 11266, (2011)

First author: Stephen, Emma, Redox Non-Innocence of Thioether Crowns: Spectroelectrochemistry and Electronic Structure of Formal Nickel(III) Complexes of Aza-Thioether Macrocycles,
CHEMISTRY-A EUROPEAN JOURNAL, 17, 10246, (2011)

First author: Sharif, Muhammad, 1-(Arylalkenyl)pyrenes – Synthetic, Structural, Photophysical, Theoretical, and Electrochemical Investigations,
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 17, 5261, (2011)

First author: Biswas, Achintesh Narayan, Regiospecific C(naphthyl)-H Bond Activation by Platinum(II) – Isolation, Characterization, Reactivity and TD-DFT Study of the Cycloplatinate Complexes,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 17, 3739, (2011)

First author: Li, Qiaohong, Mechanism Insights into Second-Order Nonlinear Optical Responses of Anionic Metal Clusters,
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First author: Styrcz, Anna, A NEURAL-NETWORK CONTROLLED DYNAMIC EVOLUTIONARY SCHEME FOR GLOBAL MOLECULAR GEOMETRY OPTIMIZATION,
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First author: Boguslawski, Katharina, Can DFT Accurately Predict Spin Densities? Analysis of Discrepancies in Iron Nitrosyl Complexes,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 2740, (2011)

First author: Jacobsen, Heiko, A Failure of DFT Is Not Necessarily a DFT Failure-Performance Dependencies on Model System Choices,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 3019, (2011)

First author: Ganesan, Aravindhan, Effects of alkyl side chains on properties of aliphatic amino acids probed using quantum chemical calculations,
JOURNAL OF SYNCHROTRON RADIATION, 18, 733, (2011)

First author: Mitoraj, Mariusz Pawel, Applications of the ETS-NOCV method in descriptions of chemical reactions,
JOURNAL OF MOLECULAR MODELING, 17, 2337, (2011)

First author: Ullmann, R. Thomas, Coupling of Protonation, Reduction, and Conformational Change in azurin from Pseudomonas aeruginosa Investigated with Free Energy Measures of Cooperativity,
JOURNAL OF PHYSICAL CHEMISTRY B, 115, 10346, (2011)

First author: Tyo, Eric C., Analogous Reactivity of Pd+ and ZrO+: Comparing the Reactivity with Small Hydrocarbons,
JOURNAL OF PHYSICAL CHEMISTRY C, 115, 16797, (2011)

First author: Zhuang, Zhiping, Surface-enhanced Raman scattering of trans-1,2-bis (4-pyridyl)-ethylene on silver by theory calculations,
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 79, 1593, (2011)

First author: La Penna, Giovanni, Measuring electron sharing between atoms in first-principle simulations,
THEORETICAL CHEMISTRY ACCOUNTS, 130, 27, (2011)

First author: Erasmus, J. J. C., Oxidative addition of methyl iodide to [Rh(CH3COCHCOCH3)(CO)(P(OCH2)(3)CCH3)],
INORGANICA CHIMICA ACTA, 375, 128, (2011)

First author: Bayat, Mehdi, Energy decomposition analysis of the metal-oxime bond in [M{RC(NOH)C(NO)R}(2)] (M = Ni(II), Pd(II), Pt(II), R = CH3, H, F, Cl, Br, Ph, CF3),
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 696, 2976, (2011)

First author: Pinter, Balazs, Conformational fluxionality in a palladium(II) complex of flexible click chelator 4-phenyl-1-(2-picolyl)-1,2,3-triazole: A dynamic NMR and DFT study,
POLYHEDRON, 30, 2368, (2011)

First author: Conradie, Marrigje M., Iodomethane oxidative addition to beta-diketonatobis(triphenylphosphite)rhodium(I) complexes: A synthetic, kinetic and computational study,
POLYHEDRON, 30, 2345, (2011)

First author: Marzouk, Asma, Vibrational Spectrum and Structure of CoO6: A Model Compound for Molecular Oxygen Reversible Binding on Cobalt Oxides and Salts; A Combined IR Matrix Isolation and Theoretical Study,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 9014, (2011)

First author: Popov, Alexey A., The State of Asymmetric Nitride Clusters in Endohedral Fullerenes as Studied by N-14 NMR Spectroscopy: Experiment and Theory,
JOURNAL OF PHYSICAL CHEMISTRY C, 115, 15257, (2011)

First author: Vasiliu, Monica, Prediction of the Thermodynamic Properties of Key Products and Intermediates from Biomass,
JOURNAL OF PHYSICAL CHEMISTRY C, 115, 15686, (2011)

First author: Jovic, Marija, Non-innocent Character of Oxyanions in Ruthenium Metathesis Catalysts,
ORGANOMETALLICS, 30, 3971, (2011)

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JOURNAL OF PHYSICAL CHEMISTRY A, 115, 8344, (2011)

First author: Esterhuysen, Catharine, Distinguishing Carbones from Allenes by Complexation to AuCl,
CHEMISTRY-A EUROPEAN JOURNAL, 17, 9944, (2011)

First author: Guerra, Celia Fonseca, Remote Communication in a DNA-Based Nanoswitch,
CHEMISTRY-A EUROPEAN JOURNAL, 17, 8816, (2011)

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JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 2485, (2011)

First author: Tvaroska, Igor, QM/MM Insight on Enzymatic Reactions of Glycosyltransferases,
MINI-REVIEWS IN ORGANIC CHEMISTRY, 8, 263, (2011)

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JOURNAL OF CHEMICAL EDUCATION, 88, 1094, (2011)

First author: da Costa, Leonardo Moreira, Interactions between alkaline earth cations and oxo ligands. DFT study of the affinity of the Mg2+ cation for phosphoryl ligands,
JOURNAL OF MOLECULAR MODELING, 17, 2061, (2011)

First author: Malvolti, Floriane, New thiocyanato and azido adducts of the redox-active Fe(eta(5)-C5Me5)(eta(2)-dppe) center: Synthesis and study of the Fe(II) and Fe(III) complexes,
INORGANICA CHIMICA ACTA, 374, 288, (2011)

First author: Simo, Frantisek, The Molecular and Crystal Structures of 2-Iodokojic Acid: Experimental and Theoretical Determination,
JOURNAL OF CHEMICAL CRYSTALLOGRAPHY, 41, 1093, (2011)

First author: Li, Ping, Explorations of the nature of the coupling interactions between vitamin C and methylglyoxal: a DFT study,
STRUCTURAL CHEMISTRY, 22, 783, (2011)

First author: Tacca, Alessandra, Ternary thiophene-X-thiophene semiconductor building blocks (X = fluorene, carbazole, phenothiazine): Modulating electronic properties and electropolymerization ability by tuning the X core,
ELECTROCHIMICA ACTA, 56, 6638, (2011)

First author: Jacob, Christoph R., Software News and Updates PyADF – A Scripting Framework for Multiscale Quantum Chemistry,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 2328, (2011)

First author: Cavigliasso, German, Achieving C-N bond cleavage in dinuclear metal cyanide complexes,
DALTON TRANSACTIONS, 40, 7327, (2011)

First author: Ruiz, Juan M., tert-Butyl Cation Affinities of Maingroup-Element Hydrides: Effect of Methyl Substituents at the Protophilic Center,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 8310, (2011)

First author: Jing, Su, Theoretical Studies on Fluorescence Spectra of Actinide Complexes,
PROGRESS IN CHEMISTRY, 23, 1329, (2011)

First author: Pis Diez, Reinaldo, The diatomic dication CuZn2+ in the gas phase,
JOURNAL OF CHEMICAL PHYSICS, 135, 1329, (2011)

First author: Rodriguez, Juan I., Size evolution study of “molecular” and “atom-in-cluster” polarizabilities of medium-size gold clusters,
JOURNAL OF CHEMICAL PHYSICS, 135, 1329, (2011)

First author: Bhave, Devayani P., Geometric and Electrostatic Study of the [4Fe-4S] Cluster of Adenosine-5 ‘-Phosphosulfate Reductase from Broken Symmetry Density Functional Calculations and Extended X-ray Absorption Fine Structure Spectroscopy,
INORGANIC CHEMISTRY, 50, 6610, (2011)

First author: Ajitha, Manjaly J., Role of Stereoelectronic Features of Imine and Enamine in (S)-proline Catalyzed Mannich Reaction of Acetaldehyde: An In silico Study,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1962, (2011)

First author: Ivanov, Sergei A., Density Functional Analysis of Geometries and Electronic Structures of Gold-Phosphine Clusters. The Case of Au-4(PR3)(4)(2+) and Au-4(mu(2)-I)(2)(PR3)(4),
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 8017, (2011)

First author: Espinas, Jeff, Synthesis of Novel Tantalacalixarene Complexes: First Example of Intramolecular CH Activation of Monodepleted Aromatic Ring,
ORGANOMETALLICS, 30, 3512, (2011)

First author: Slepkov, Vladimir, Spontaneous Dissociation of Xenon Tetroxide: Phase and Structural Changes,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 7811, (2011)

First author: Popov, Alexey A., Dimerization of Radical-Anions: Nitride Clusterfullerenes versus Empty Fullerenes,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 1592, (2011)

First author: Perras, Frederic A., A ZORA-DFT and NLMO study of the one-bond fluorine-X indirect nuclear spin-spin coupling tensors for various VSEPR geometries,
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 89, 789, (2011)

First author: Le Guennic, Boris, [Pt@Pb-12](2-) – A challenging system for relativistic density functional theory calculations of Pt-195 and Pb-207 NMR parameters,
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 89, 814, (2011)

First author: Lucier, Bryan E. G., Multinuclear solid-state NMR of square-planar platinum complexes – Cisplatin and related systems,
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 89, 919, (2011)

First author: Carraro, Mauro, Reactive Zr-IV and Hf-IV Butterfly Peroxides on Polyoxometalate Surfaces: Bridging the Gap between Homogeneous and Heterogeneous Catalysis,
CHEMISTRY-A EUROPEAN JOURNAL, 17, 8371, (2011)

First author: Vlaisavljevich, Bess, On the Nature of Actinide- and Lanthanide-Metal Bonds in Heterobimetallic Compounds,
CHEMISTRY-A EUROPEAN JOURNAL, 17, 8424, (2011)

First author: Makal, Anna, The development of Laue techniques for single-pulse diffraction of chemical complexes: time-resolved Laue diffraction on a binuclear rhodium metal-organic complex,
ACTA CRYSTALLOGRAPHICA SECTION A, 67, 319, (2011)

First author: Shankar, R., Interaction studies of cysteine with Li+, Na+, K+, Be2+, mg(2+), and Ca2+ metal cation complexes,
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 24, 553, (2011)

First author: Baskaran, Sambath, Understanding the stability, electronic and molecular structure of some copper(III) complexes containing alkyl and non alkyl ligands: Insights from DFT calculations,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 696, 2627, (2011)

First author: Stewart, Hamish, Ultraviolet Photofragmentation Spectroscopy of Alkaline Earth Dication Complexes with Pyridine and 4-Picoline (4-Methyl pyridine),
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 6948, (2011)

First author: Jissy, A. K., Nucleic Acid G-quartets: Insights into Diverse Patterns and Optical Properties,
JOURNAL OF PHYSICAL CHEMISTRY C, 115, 12530, (2011)

First author: Petz, Wolfgang, Syntheses and Crystal Structures of [Hg{C(PPh3)(2)}(2)][Hg2I6] and [Cu{C(PPh3)(2)}(2)]I and Comparative Theoretical Study of Carbene Complexes [M(NHC)(2)] with Carbone Complexes [M{C(PH3)(2)}(2)] (M = Cu+, Ag+, Au+, Zn2+, Cd2+, Hg2+),
ORGANOMETALLICS, 30, 3330, (2011)

First author: Vasiliu, Monica, Bond Energies in Models of the Schrock Metathesis Catalyst,
JOURNAL OF PHYSICAL CHEMISTRY C, 115, 12106, (2011)

First author: Sanchez Costa, Jose, Coexistence of Intramolecular Ligand-Mediated and Through Hydrogen-Bond Magnetic Interactions in a Chain of Dicopper(II) Units,
INORGANIC CHEMISTRY, 50, 5696, (2011)

First author: Monakhov, Kirill Yu., Alkali-Metal-Supported Bismuth Polyhedra-Principles and Theoretical Studies,
INORGANIC CHEMISTRY, 50, 5755, (2011)

First author: Wade, Casey R., Synthesis, Structure, and Properties of a T-Shaped 14-Electron Stiboranyl-Gold Complex,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 8948, (2011)

First author: Boguslawski, Katharina, Construction of CASCI-type wave functions for very large active spaces,
JOURNAL OF CHEMICAL PHYSICS, 134, 8948, (2011)

First author: Herrmann, Carmen, Designing organic spin filters in the coherent tunneling regime,
JOURNAL OF CHEMICAL PHYSICS, 134, 8948, (2011)

First author: Zeng, Tao, Two-component natural spinors from two-step spin-orbit coupled wave functions,
JOURNAL OF CHEMICAL PHYSICS, 134, 8948, (2011)

First author: Harris, Travis V., Comparative Assessment of the Composition and Charge State of Nitrogenase FeMo-Cofactor,
INORGANIC CHEMISTRY, 50, 4811, (2011)

First author: Roberts, Matthew N., Charge Transfer and Intraligand Excited State Interactions in Platinum-Sensitized Dithienylethenes,
INORGANIC CHEMISTRY, 50, 4956, (2011)

First author: Steinmann, Stephan N., Dispersion-Corrected Energy Decomposition Analysis for Intermolecular Interactions Based on the BLW and dDXDM Methods,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 5467, (2011)

First author: Carreno G., Alexander, ADSORPTION ESSAYS OF PALLADIUM IN MODIFIED SILICA GEL WITH THIOURONIUM GROUPS: EXPERIMENTAL AND THEORICAL STUDIES,
JOURNAL OF THE CHILEAN CHEMICAL SOCIETY, 56, 692, (2011)

First author: Senthilnathan, Dhurairajan, Imidozirconocene-Mediated Ring Cleavage of Epoxides – Evidence for Bifunctional Reactivity from DFT,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 56, 2842, (2011)

First author: Fievez, Tim, Regioselectivity in Electrophilic Aromatic Substitution: Insights from Interaction Energy Decomposition Potentials,
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 56, 2958, (2011)

First author: Zhekova, Hristina, Introduction of a New Theory for the Calculation of Magnetic Coupling Based on Spin-Flip Constricted Variational Density Functional Theory. Application to Trinuclear Copper Complexes which Model the Native Intermediate in Multicopper Oxidases,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 1858, (2011)

First author: McGeehan, John E., Raman-assisted crystallography of biomolecules at the synchrotron: Instrumentation, methods and applications,
BIOCHIMICA ET BIOPHYSICA ACTA-PROTEINS AND PROTEOMICS, 1814, 750, (2011)

First author: Ruusuvuori, Kai, Density-functional study of the sign preference of the binding of 1-propanol to tungsten oxide seed particles,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 966, 322, (2011)

First author: Seth, Michael, Time-dependent density functional theory gradients in the Amsterdam density functional package: geometry optimizations of spin-flip excitations,
THEORETICAL CHEMISTRY ACCOUNTS, 129, 331, (2011)

First author: Clavaguera, Carine, Theoretical study of the bent U(eta(8)-C8H8)(2)(CN)(-) complex,
THEORETICAL CHEMISTRY ACCOUNTS, 129, 447, (2011)

First author: Wei, Fan, Geometries, electronic structures, and excited states of UN2, NUO+, and UO22+: a combined CCSD(T), RAS/CASPT2 and TDDFT study,
THEORETICAL CHEMISTRY ACCOUNTS, 129, 467, (2011)

First author: Rutkowski, Philip X., Hydration of gas-phase ytterbium ion complexes studied by experiment and theory,
THEORETICAL CHEMISTRY ACCOUNTS, 129, 575, (2011)

First author: Fliegl, Heike, Theoretical investigation of photoelectron spectra and magnetically induced current densities in ring-shaped transition-metal oxides,
THEORETICAL CHEMISTRY ACCOUNTS, 129, 701, (2011)

First author: Gardner, Benedict M., An Unsupported Uranium-Rhenium Complex Prepared by Alkane Elimination,
CHEMISTRY-A EUROPEAN JOURNAL, 17, 6909, (2011)

First author: Swart, Marcel, Atomic Radii in Molecules for Use in a Polarizable Force Field,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 111, 1763, (2011)

First author: Courcot, Blandine, Optimization of a Molecular Mechanics Force Field for Type-II Polyoxometalates Focussing on Electrostatic Interactions: A Case Study,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1703, (2011)

First author: Miao, Y. R., Dyson orbitals of N2O: Electron momentum spectroscopy and symmetry adapted cluster-configuration interaction calculations,
JOURNAL OF CHEMICAL PHYSICS, 134, 1703, (2011)

First author: Roy, Subhendu, Theoretical Studies on the Structure and Bonding of Metallacyclocumulenes, -cyclopentynes, and -cycloallenes,
ORGANOMETALLICS, 30, 2670, (2011)

First author: Bruce, Michael I., Oxidative Dimerization of Arylalkynyl-Ruthenium Complexes,
ORGANOMETALLICS, 30, 2861, (2011)

First author: Sun, Shaorui, Density Functional Theory Study of the Oxygen Reduction Reaction on Metalloporphyrins and Metallophthalocyanines,
JOURNAL OF PHYSICAL CHEMISTRY C, 115, 9511, (2011)

First author: Cunden, Lisa S., Fe(CO)(4) and Related Compounds as Isolobal Fragments,
INORGANIC CHEMISTRY, 50, 4428, (2011)

First author: Grobbelaar, Ebeth, A kinetic investigation of the oxidative addition reactions of the dimeric Bu4N[Ir-2(mu-Dcbp)(CO)(2)(PCy3)(2)] complex with iodomethane,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 696, 1990, (2011)

First author: Djukic, Jean-Pierre, Synthesis of a 2-benzocymantrenylpyridine and further mechanistic insights,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 696, 2101, (2011)

First author: Quintal, Susana, Synthesis and properties of new Mo(II) complexes with N-heterocyclic and ferrocenyl ligands,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 696, 2142, (2011)

First author: Dijkstra, Arend G., Modeling the Vibrational Dynamics and Nonlinear Infrared Spectra of Coupled Amide I and II Modes in Peptides,
JOURNAL OF PHYSICAL CHEMISTRY B, 115, 5392, (2011)

First author: Emerich, Brian M., Protecting-Group-Free Access to a Three-Coordinate Nickel(0) Tris-isocyanide,
ORGANOMETALLICS, 30, 2598, (2011)

First author: Barngrover, Brian M., Electron and Hydride Addition to Gold(I) Thiolate Oligomers: Implications for Gold-Thiolate Nanoparticle Growth Mechanisms,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 2, 990, (2011)

First author: Bhattacharyya, Arunasis, Selective Americium(III) Complexation by Dithiophosphinates: A Density Functional Theoretical Validation for Covalent Interactions Responsible for Unusual Separation Behavior from Trivalent Lanthanides,
INORGANIC CHEMISTRY, 50, 3913, (2011)

First author: Knapp, Caroline M., Heteroatomic Molecular Clusters Derived from Group 15 Zintl Ion Cages: Synthesis and Isolation of [M-2(HP7)(2)](2-) (M = Ag, Au), Two Novel Cluster Anions Exhibiting Metallophilic Interactions,
INORGANIC CHEMISTRY, 50, 4021, (2011)

First author: Liu, Yang, Electronic Ground States and Vibrational Frequency Shifts of Diatomic Ligands in Heme Adducts,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1279, (2011)

First author: Peric, Berislav, High-Temperature Experimental and Theoretical Study of Magnetic Interactions in Diamond and Pseudo-Diamond Frameworks Built up from Hexanuclear Tantalum Clusters,
CHEMISTRY-A EUROPEAN JOURNAL, 17, 6263, (2011)

First author: Thomas, Simil, Nonlinear Optical Properties of Stacked Conjugated Systems,
CRYSTAL GROWTH & DESIGN, 11, 1846, (2011)

First author: Datta, K. K. R., Base-Selective Adsorption of Nucleosides to Pore-Engineered Nanocarbon, Carbon Nanocage,
JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY, 11, 3959, (2011)

First author: Jaszewski, Adrian R., Toward the Assignment of the Manganese Oxidation Pattern in the Water-Oxidizing Complex of Photosystem II: A Time-Dependent DFT Study of XANES Energies,
CHEMISTRY-A EUROPEAN JOURNAL, 17, 5699, (2011)

First author: Megger, Dominik A., Contiguous Metal-Mediated Base Pairs Comprising Two Ag-I Ions,
CHEMISTRY-A EUROPEAN JOURNAL, 17, 6533, (2011)

First author: Facelli, Julio C., Chemical shift tensors: Theory and application to molecular structural problems,
PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY, 58, 176, (2011)

First author: Thonhauser, T., THEORY OF ORBITAL MAGNETIZATION IN SOLIDS,
INTERNATIONAL JOURNAL OF MODERN PHYSICS B, 25, 1429, (2011)

First author: Goodpaster, Jason D., Embedded density functional theory for covalently bonded and strongly interacting subsystems,
JOURNAL OF CHEMICAL PHYSICS, 134, 1429, (2011)

First author: Hieringer, Wolfgang, The Surface Trans Effect: Influence of Axial Ligands on the Surface Chemical Bonds of Adsorbed Metalloporphyrins,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 6206, (2011)

First author: Jaszewski, Adrian R., Structural and Electronic Models of the Water Oxidizing Complex in the S-0 State of Photosystem II: A Density Functional Study.,
JOURNAL OF PHYSICAL CHEMISTRY B, 115, 4484, (2011)

First author: Thomas, Kolle E., Corroles Cannot Ruffle,
INORGANIC CHEMISTRY, 50, 3247, (2011)

First author: Christe, Karl O., Why Are [P(C6H5)(4)]N-+(3)- and [As(C6H5)(4)]N-+(3)- Ionic Salts and Sb(C6H5)(4)N-3 and Bi(C6H5)(4)N-3 Covalent Solids? A Theoretical Study Provides an Unexpected Answer,
INORGANIC CHEMISTRY, 50, 3752, (2011)

First author: Hartsock, Robert W., Characterizing the Deformational Isomers of Bimetallic Ir-2(dimen)(4)(2+) (dimen=1,8-diisocyano-p-menthane) with Vibrational Wavepacket Dynamics,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 2920, (2011)

First author: Guidez, Emilie B., Initial Growth Mechanisms of Gold-Phosphine Clusters,
JOURNAL OF PHYSICAL CHEMISTRY C, 115, 6305, (2011)

First author: Dzik, Wojciech I., Open-Shell Organometallic [M-II(dbcot(bislutidylamine)](2+) Complexes (M = Rh, Ir): Unexpected Base-Assisted Reduction of the Metal Instead of Amine Ligand Deprotonation,
ORGANOMETALLICS, 30, 1902, (2011)

First author: Chamberlin, Adam C., Iron Porphyrin Dications with Neutral Axial Ligands: DFT Calculations Delineate Similarities with Heme Protein Compound II Intermediates,
JOURNAL OF PHYSICAL CHEMISTRY B, 115, 3642, (2011)

First author: Zurek, Eva, Alkali Metals in Ethylenediamine: A Computational Study of the Optical Absorption Spectra and NMR Parameters of [M(en)(3)(delta+) center dot M delta-] Ion Pairs,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 4829, (2011)

First author: Odoh, Samuel O., QM and QM/MM Studies of Uranyl Fluorides in the Gas and Aqueous Phases and in the Hydrophobic Cavities of Tetrabrachion,
INORGANIC CHEMISTRY, 50, 3141, (2011)

First author: Alemayehu, Abraham, A First TDDFT Study of Metallocorrole Electronic Spectra: Copper meso-Triarylcorroles Exhibit Hyper Spectra,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 50, 1857, (2011)

First author: Thomas, Kolle E., A Metallocorrole with Orthogonal Pyrrole Rings,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 50, 1865, (2011)

First author: Smalo, Hans S., Field dependence on the molecular ionization potential and excitation energies compared to conductivity models for insulation materials at high electric fields,
JOURNAL OF APPLIED PHYSICS, 109, 1865, (2011)

First author: Bakova, Radka, Relativistic effects in spectroscopy and photophysics of heavy-metal complexes illustrated by spin-orbit calculations of [Re(imidazole)(CO)(3)(phen)](+),
COORDINATION CHEMISTRY REVIEWS, 255, 975, (2011)

First author: Terao, Hiroshi, Ethylene and Ethylene/alpha-Olefin (Co)Polymerization Behavior of Bis(phenoxy-imine)Ti Catalysts: Significant Substituent Effects on Activity and Comonomer Incorporation,
ACS CATALYSIS, 1, 254, (2011)

First author: Vijayakumar, M., Towards understanding the poor thermal stability of V5+ electrolyte solution in Vanadium Redox Flow Batteries,
JOURNAL OF POWER SOURCES, 196, 3669, (2011)

First author: Babashkina, Maria G., Intramolecular hydrogen bonding controls 1,3-N,S- vs. 1,5-S,S ‘-coordination in Ni-II complexes of N-thiophosphorylated thioureas RNHC(S)NHP(S)(OiPr)(2),
DALTON TRANSACTIONS, 40, 3142, (2011)

First author: Chong, Delano P., Density functional theory study of the electron spectra of formamide vapor,
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 184, 164, (2011)

First author: Garcia-Fernandez, P., Impurities bound to vacancies in insulators: Electronic relaxation and physical properties of the Cr3+-V-M model center in KMF3 (M = Mg, Zn),
PHYSICAL REVIEW B, 83, 164, (2011)

First author: Neugebauer, Johannes, Theoretical Spectroscopy of Astaxanthin in Crustacyanin Proteins: Absorption, Circular Dichroism, and Nuclear Magnetic Resonance,
JOURNAL OF PHYSICAL CHEMISTRY B, 115, 3216, (2011)

First author: Shamov, Grigory A., Oxidative Nucleophilic Substitution of Hydrogen in the Sapphyrin Dioxouranium(VI) Complex: A Relativistic DFT Study,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 4316, (2011)

First author: Huebner, Ralph, Reversible Intramolecular Single-Electron Oxidative Addition Involving a Hemilabile Noninnocent Ligand,
ORGANOMETALLICS, 30, 1414, (2011)

First author: Lin, Myat T., Exploring by Pulsed EPR the Electronic Structure of Ubisemiquinone Bound at the Q(H) Site of Cytochrome bo(3) from Escherichia coli with in Vivo C-13-Labeled Methyl and Methoxy Substituents,
JOURNAL OF BIOLOGICAL CHEMISTRY, 286, 10105, (2011)

First author: Pop, Lucian-Cristian, Relativistic calculations of aminotroponiminate complexes containing group 15 (P, As, Sb, Bi) elements,
POLYHEDRON, 30, 841, (2011)

First author: Schott, Eduardo, Relativistic scalar and spin-orbit density functional calculations of the electronic structure, NICS index and ELF function of the [Re-2(CO)(8)(mu-BiPh)(2)] and [Re-2(CO)(8)(mu-BiPh2)(2)] clusters,
POLYHEDRON, 30, 846, (2011)

First author: Ferraro, Franklin, Spin-orbit effects on the optical and magnetic properties of cerium (III) hexahalides,
POLYHEDRON, 30, 860, (2011)

First author: Pietrzyk, Piotr, Spin Ground State and Magnetic Properties of Cobalt(II): Relativistic DFT Calculations Guided by EPR Measurements of Bis(2,4-acetylacetonate)cobalt(II)-Based Complexes,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 2316, (2011)

First author: Su, Jing, Uranyl-Glycine-Water Complexes in Solution: Comprehensive Computational Modeling of Coordination Geometries, Stabilization Energies, and Luminescence Properties,
INORGANIC CHEMISTRY, 50, 2082, (2011)

First author: Mitoraj, Mariusz P., Multiple Boron-Boron Bonds in Neutral Molecules: An Insight from the Extended Transition State Method and the Natural Orbitals for Chemical Valence Scheme,
INORGANIC CHEMISTRY, 50, 2168, (2011)

First author: Han, Wen-Ge, DFT Calculations for Intermediate and Active States of the Diiron Center with a Tryptophan or Tyrosine Radical in Escherichia coli Ribonucleotide Reductase,
INORGANIC CHEMISTRY, 50, 2302, (2011)

First author: Asaduzzaman, Abu Md, Degradation Mechanism of Methyl Mercury Selenoamino Acid Complexes: A Computational Study,
INORGANIC CHEMISTRY, 50, 2366, (2011)

First author: Marino, Nadia, Isostructural Pd-II and Pt-II Pyrophosphato Complexes: Polymorphism and Unusual Bond Character in d(8)-d(8) Systems,
INORGANIC CHEMISTRY, 50, 2507, (2011)

First author: Grimme, Stefan, Cation-Cation “Attraction”: When London Dispersion Attraction Wins over Coulomb Repulsion,
INORGANIC CHEMISTRY, 50, 2619, (2011)

First author: Ilie, Adriana, Metallophilic Bonding and Agostic Interactions in Gold(I) and Silver(I) Complexes Bearing a Thiotetrazole Unit,
INORGANIC CHEMISTRY, 50, 2675, (2011)

First author: Sutton, Andrew D., Regeneration of Ammonia Borane Spent Fuel by Direct Reaction with Hydrazine and Liquid Ammonia,
SCIENCE, 331, 1426, (2011)

First author: Wang, Xuefeng, Matrix Infrared Spectroscopic and Computational Investigations of the Lanthanide-Methylene Complexes CH(2)LnF(2) with Single Ln-C Bonds,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 1913, (2011)

First author: Huang, Jin-Dou, Simulation of Hole Mobility in alpha-Oligofuran Crystals,
JOURNAL OF PHYSICAL CHEMISTRY B, 115, 2140, (2011)

First author: Goedecke, Catharina, When Does Carbonylation of Carbenes Yield Ketenes? A Theoretical Study with Implications for Synthesis,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 3557, (2011)

First author: Stuurman, Nomampondomise F., Characterization of [Rh(PhCOCHCOCH2CH2CH3)(CO)(2)] by X-ray crystallography, a computational and a statistical study,
POLYHEDRON, 30, 660, (2011)

First author: Trueba, A., Spectrochemical Series and the Dependence of Racah and 10Dq Parameters on the Metal-Ligand Distance: Microscopic Origin,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 1423, (2011)

First author: Li, Fang-Fang, Reactivity of Metallic Nitride Endohedral Metallofullerene Anions: Electrochemical Synthesis of a Lu3N@I-h-C-80 Derivative,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 2760, (2011)

First author: Pro, Tiziana, From Atomistic to Device Level Investigation of Hybrid Redox Molecular/Silicon Field-Effect Memory Devices,
IEEE TRANSACTIONS ON NANOTECHNOLOGY, 10, 275, (2011)

First author: Senthilnathan, Dhurairajan, Antitumor activity of bent metallocenes: electronic structure analysis using DFT computations,
JOURNAL OF MOLECULAR MODELING, 17, 465, (2011)

First author: Greer, Brandon J., Characterising Lone-Pair Activity of Lead(II) by Pb-207 Solid-State NMR Spectroscopy: Coordination Polymers of [N(CN)(2)](-) and [Au(CN)(2)](-) with Terpyridine Ancillary Ligands,
CHEMISTRY-A EUROPEAN JOURNAL, 17, 3609, (2011)

First author: Beuerle, Florian, Optical and Vibrational Properties of Toroidal Carbon Nanotubes,
CHEMISTRY-A EUROPEAN JOURNAL, 17, 3868, (2011)

First author: Gryff-Keller, Adam, NMR and DFT calculation study on structures of 2-[2-nitro-4-(trifluoromethyl)benzoyl]-cyclohexane-1,3-dione (NTBC) and its two metabolites isolated from urine of patients suffering from tyrosinemia type I,
JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 24, 249, (2011)

First author: Jung, Jaehoon, Gold Behaves as Hydrogen in the Intermolecular Self-Interaction of Metal Aurides MAu4 (M=Ti, Zr, and Hf),
CHEMISTRY-AN ASIAN JOURNAL, 6, 868, (2011)

First author: Cozzolino, Anthony F., Parametrization of a Force Field for Te-N Secondary Bonding Interactions and Its Application in the Design of Supramolecular Structures Based on Heterocyclic Building Blocks,
CRYSTAL GROWTH & DESIGN, 11, 668, (2011)

First author: Sancy, Mamie, Optimizing the Electrocatalytic Activity of Surface Confined Co Macrocyclics for the Electrooxidation of Thiocyanate at pH 4,
ELECTROANALYSIS, 23, 711, (2011)

First author: Pantazis, Dimitrios A., All-Electron Scalar Relativistic Basis Sets for the Actinides,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 677, (2011)

First author: Bakken, Vebjorn, Chemisorption on cobalt surfaces: The effect of subsurface rhenium atoms from quantum chemical cluster model calculations,
SURFACE SCIENCE, 605, 513, (2011)

First author: Louwen, Jaap N., Computational assessment of the environmental fate, bioaccumulation, and toxicity potential of brominated benzylpolystyrene,
TOXICOLOGY MECHANISMS AND METHODS, 21, 183, (2011)

First author: Ruiz, Juan M., Steric Effects on Alkyl Cation Affinities of Maingroup-Element Hydrides,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 681, (2011)

First author: Armangue, Lluis, Nuclear Shieldings with the SSB-D Functional,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 1250, (2011)

First author: Bandyopadhyay, Indrajit, Structure and Stability of (TiO2)(n), (SiO2)(n), and Mixed TimSin-mO2n [n=2-5, m=1 to (n-1)] Clusters,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 868, (2011)

First author: Takagi, Nozomi, Bonding Analysis of Metal-Metal Multiple Bonds in R3M-M ‘ R-3 (M, M ‘ = Cr, Mo, W; R = Cl, NMe2),
INORGANIC CHEMISTRY, 50, 819, (2011)

First author: Soldatova, Alexandra V., Near-Infrared-Emitting Phthalocyanines. A Combined Experimental and Density Functional Theory Study of the Structural, Optical, and Photophysical Properties of Pd(II) and Pt(II) alpha-Butoxyphthalocyanines,
INORGANIC CHEMISTRY, 50, 1135, (2011)

First author: Huang, Wenliang, Transmetalation Reactions of a Scandium Complex Supported by a Ferrocene Diamide Ligand,
INORGANIC CHEMISTRY, 50, 978, (2011)

First author: Mahadevi, A. Subha, A Theoretical Study on Interaction of Cyclopentadienyl Ligand with Alkali and Alkaline Earth Metals,
JOURNAL OF PHYSICAL CHEMISTRY B, 115, 703, (2011)

First author: Martin-Diaconescu, Vlad, Electronic structure of S-nitrosothiols from sulfur K-edge X-ray absorption spectroscopy,
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 89, 93, (2011)

First author: Kaminski, Radoslaw, The Role of the C-H center dot center dot center dot pi Interactions in the Cyclisation Reactions Leading to New Aryl- Bridged Tetraazamacrocyclic Complexes of Copper and Nickel,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 89, 479, (2011)

First author: Liu, Chun-Guang, Bonding Interactions between Nitrous Oxide (N2O) and Mono-Ruthenium Substituted Keggin-Type Polyoxometalates: Electronic Structures of Ruthenium/N2O Adducts,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 89, 489, (2011)

First author: Hogben, H. J., Spinach – A software library for simulation of spin dynamics in large spin systems,
JOURNAL OF MAGNETIC RESONANCE, 208, 179, (2011)

First author: Liu Kun, Probing the distorted wave effects in (e, 2e) reaction for the outer valence orbitals of ferrocene,
ACTA PHYSICA SINICA, 60, 179, (2011)

First author: Lukose, Binit, The Structure of Layered Covalent-Organic Frameworks,
CHEMISTRY-A EUROPEAN JOURNAL, 17, 2388, (2011)

First author: Fan, Jing, A Theoretical Study on the Exciton Circular Dichroism of Propeller-like Metal Complexes of Bipyridine and Tripodal Tris(2-pyridylmethyl)amine Derivatives,
CHIRALITY, 23, 155, (2011)

First author: Ganesan, Aravindhan, Intramolecular Interactions of L-Phenylalanine: Valence Ionization Spectra and Orbital Momentum Distributions of its Fragment Molecules,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 525, (2011)

First author: Courcot, Blandine, Optimization of a Molecular Mechanics Force Field for Polyoxometalates Based on a Genetic Algorithm,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 240, (2011)

First author: Gartia, Manas Ranjan, Metal-Molecule Schottky Junction Effects in Surface Enhanced Raman Scattering,
JOURNAL OF PHYSICAL CHEMISTRY A, 115, 318, (2011)

First author: Sun, Zhixiang, Quantitative Atomic Force Microscopy with Carbon Monoxide Terminated Tips,
PHYSICAL REVIEW LETTERS, 106, 318, (2011)

First author: O’Dell, Luke A., Interaction Tensors and Local Dynamics in Common Structural Motifs of Nitrogen: A Solid-State N-14 NMR and DFT Study,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 133, 527, (2011)

First author: Smith, A. R. G., Relativistic effects in a phosphorescent Ir(III) complex,
PHYSICAL REVIEW B, 83, 527, (2011)

First author: Baranoff, Etienne, Cyclometalated Iridium(III) Complexes Based on Phenyl-Imidazole Ligand,
INORGANIC CHEMISTRY, 50, 451, (2011)

First author: Engerer, Laura K., Geometric Effects in Olefinic Cation-pi Interactions with Alkali Metals: A Computational Study,
JOURNAL OF ORGANIC CHEMISTRY, 76, 42, (2011)

First author: Biswas, Achintesh Narayan, C(naphthyl)-H bond activation by rhodium: isolation, characterization and TD-DFT study of the cyclometallates,
RSC ADVANCES, 1, 1279, (2011)

First author: Wang, Congzhi, The first nonmetal-centered binuclear sandwich-like complexes based on the tetraatomic species E-4(2-) (E = N, P, As, Sb, Bi) and boron atoms,
NEW JOURNAL OF CHEMISTRY, 35, 2527, (2011)

First author: Alvarado-Soto, L., NICS: A POSSIBLE NEW CRITERION TO EVALUATE THE STRUCTURE-ANTIOXIDANT ACTIVITY RELATIONSHIP OF PHENOLIC COMPOUND,
OXIDATION COMMUNICATIONS, 34, 516, (2011)

First author: Teresa Garland, Maria, Electronic structure and metal-metal communication in (CpM)(2)(as-indacene) and (CpM)(2)(s-indacene) (M = Mn, Fe, Co, Ni) complexes: a DFT investigation,
NEW JOURNAL OF CHEMISTRY, 35, 2136, (2011)

First author: Fontaine, Bruno, Octahedral niobium cluster-based solid state halides and oxyhalides: effects of the cluster condensation via an oxygen ligand on electronic and magnetic properties,
NEW JOURNAL OF CHEMISTRY, 35, 2245, (2011)

First author: Liao, Meng-Sheng, FeP(Im)-AB bonding energies evaluated with a large number of density functionals (P = porphine, Im = imidazole, AB = CO, NO, and O-2),
MOLECULAR PHYSICS, 109, 2035, (2011)

First author: Liu, Chun-Guang, Quantum chemical studies on Re-Re quadruple-bonded Keggin-type polyoxometalate ([Re-2(III)(PW11O39)(2)](8-)): Bonding feature and electron spectrum,
MOLECULAR PHYSICS, 109, 1851, (2011)

First author: Liu, Chun-Guang, TDDFT study on the second-order nonlinear optical properties of a series of mono- and di-nuclear [60] fullerene complexes,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 963, 98, (2011)

First author: Majerz, Irena, Geometric Aspects of Aromaticity: Interrelations between Intramolecular Hydrogen Bonds, Steric Effects and pi-Electron De localisation in Nitroanilines,
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 963, 280, (2011)

First author: Song, Ping, Theoretical investigation of second-order nonlinear optical response – Hexamolybdate as a superior donor over metal carbonyl complexes in the D-pi-A model,
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 89, 61, (2011)

First author: van Dam, Hubertus J. J., Designing a Scalable Fault Tolerance Model for High Performance Computational Chemistry: A Case Study with Coupled Cluster Perturbative Triples,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 7, 66, (2011)

First author: Scherer, Wolfgang, The Nature of beta-Agostic Bonding in Late-Transition-Metal Alkyl Complexes,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 50, 2845, (2011)

First author: Bonet, Amadeu, Transition-Metal-Free Diboration Reaction by Activation of Diboron Compounds with Simple Lewis Bases,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 50, 7158, (2011)

First author: Castro, Pascal M., SPOs as new ligands in Rh(III) catalyzed enantioselective transfer hydrogenation,
CATALYSIS SCIENCE & TECHNOLOGY, 1, 401, (2011)

First author: Benedict, Jason B., Time-resolved Laue diffraction of excited species at atomic resolution: 100 ps single-pulse diffraction of the excited state of the organometallic complex Rh-2(mu-PNP)(2)(PNP)(2)center dot BPh4,
CHEMICAL COMMUNICATIONS, 47, 1704, (2011)

First author: Pan, Qing-Jiang, Theoretical predictions of cofacial bis(actinyl) complexes of a stretched Schiff-base calixpyrrole ligand,
CHEMICAL COMMUNICATIONS, 47, 5720, (2011)

First author: Solomon, Sophia A., A donor-functionalized, silyl-substituted pentadienyllithium: structural insight from experiment and theory,
CHEMICAL COMMUNICATIONS, 47, 6162, (2011)

First author: Poater, Jordi, Selectivity in DNA replication. Interplay of steric shape, hydrogen bonds, pi-stacking and solvent effects,
CHEMICAL COMMUNICATIONS, 47, 7326, (2011)

First author: Seubert, Kristof, Chimeric GNA/DNA metal-mediated base pairs,
CHEMICAL COMMUNICATIONS, 47, 11041, (2011)

First author: Tu, Xiaoyan, Geometrically Specific Imino Complexes of the [Re-6(mu(3)-Se)(8)](2+) Core-Containing Clusters,
CHEMISTRY-A EUROPEAN JOURNAL, 17, 580, (2011)

First author: Fernandez, Israel, Aromaticity in Group 14 Homologues of the Cyclopropenylium Cation,
CHEMISTRY-A EUROPEAN JOURNAL, 17, 2215, (2011)

First author: Wu, Jing, Isohexide Derivatives from Renewable Resources as Chiral Building Blocks,
CHEMSUSCHEM, 4, 599, (2011)

First author: Babashkina, Maria G., Solvent-induced 1,3-N,S- vs. 1,5-S,S ‘-coordination in the Ni-II complex [Ni{p-Me2NC6H4NHC(S)NP(S)(OiPr)(2)}(2)],
CRYSTENGCOMM, 13, 5321, (2011)

First author: Dakovic, Marijana, Coordination-driven self-assembly of thiocyanate complexes of Co(II), Ni(II) and Cu(II) with picolinamide: a structural and DFT study,
CRYSTENGCOMM, 13, 5863, (2011)

First author: Kirker, Ian, Does covalency really increase across the 5f series? A comparison of molecular orbital, natural population, spin and electron density analyses of AnCp(3) (An = Th-Cm; Cp = eta(5)-C5H5),
DALTON TRANSACTIONS, 40, 124, (2011)

First author: Knapp, Caroline M., A versatile salt-metathesis route to heteroatomic clusters derived from phosphorus and arsenic Zintl anions,
DALTON TRANSACTIONS, 40, 735, (2011)

First author: Liu, Chun-Guang, Quantum chemical characterization of the generation of high-valent oxoruthenium species of Keggin type polyoxometalates: electronic structure and bonding features,
DALTON TRANSACTIONS, 40, 2967, (2011)

First author: Antonova, Nadya S., Theoretical characterization of a Ru N-Heterocyclic Carbene derivative of a polyoxometalate. Enhanced pi-interaction in oxide supported TM-organic linkages,
DALTON TRANSACTIONS, 40, 2975, (2011)

First author: van Zeist, Willem-Jan, Steric nature of the bite angle. A closer and a broader look,
DALTON TRANSACTIONS, 40, 3028, (2011)

First author: Schau-Magnussen, Magnus, Synthesis and X-ray crystal structure of a novel organometallic (mu(3)-oxido)(mu(3)-imido) trinuclear iridium complex,
DALTON TRANSACTIONS, 40, 4212, (2011)

First author: Wu, Yong, Forward molecular design for highly efficient OLED emitters: A theoretical analysis of photophysical properties of platinum(II) complexes with N-heterocyclic carbene ligands,
DALTON TRANSACTIONS, 40, 4480, (2011)

First author: Conradie, Marrigje M., Methyl iodide oxidative addition to [Rh(acac)(CO)(PPh3)]: an experimental and theoretical study of the stereochemistry of the products and the reaction mechanism,
DALTON TRANSACTIONS, 40, 8226, (2011)

First author: Johansson, Mikael P., Subtle effects control the polymerisation mechanism in alpha-diimine iron catalysts,
DALTON TRANSACTIONS, 40, 8419, (2011)

First author: Deibel, Naina, Isomeric separation in donor-acceptor systems of Pd(II) and Pt(II) and a combined structural, electrochemical and spectroelectrochemical study,
DALTON TRANSACTIONS, 40, 9925, (2011)

First author: Whalley, Alexandra L., Synthesis, structure and redox properties of bis(cyclopentadienyl)dithiolene complexes of molybdenum and tungsten,
DALTON TRANSACTIONS, 40, 10457, (2011)

First author: Aitken, Georgina, Reductive coupling of carbon monoxide by U(III) complexes-a computational study,
DALTON TRANSACTIONS, 40, 11080, (2011)

First author: Han, Wen-Ge, Mossbauer properties of the diferric cluster and the differential iron(II)-binding affinity of the iron sites in protein R2 of class Ia Escherichia coli ribonucleotide reductase: a DFT/electrostatics study,
DALTON TRANSACTIONS, 40, 11164, (2011)

First author: Birjkumar, Krishna Hassomal, Computational investigation of the speciation of uranyl gluconate complexes in aqueous solution,
DALTON TRANSACTIONS, 40, 11248, (2011)

First author: Terrett, R., On the unprecedented level of dinitrogen activation in the calix[4]arene complex of Nb(III),
DALTON TRANSACTIONS, 40, 11267, (2011)

First author: Schulten, Christian, Deoxygenation of Isocyanates via Transient Electrophilic Terminal Phosphinidene Complexes: Are Strained P-Heterocycles Involved?,
HETEROATOM CHEMISTRY, 22, 275, (2011)

First author: de Macedo, Luiz Guilherme M., Fully Relativistic 4-Components DFT Investigation on Bonding and Dissociation Energy of HgO,
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 8, 38, (2011)

First author: Conradie, Marrigje M., Capturing the spin state diversity of iron(III)-aryl porphyrins OLYP is better than TPSSh,
JOURNAL OF INORGANIC BIOCHEMISTRY, 105, 84, (2011)

First author: Paragi, Gabor, Neutral and positively charged new purine tetramer structures: a computational study of xanthine and uric acid derivatives,
NEW JOURNAL OF CHEMISTRY, 35, 119, (2011)

First author: Szolomajer, Janos, 3-Substituted xanthines as promising candidates for quadruplex formation: computational, synthetic and analytical studies,
NEW JOURNAL OF CHEMISTRY, 35, 476, (2011)

First author: Li, Ping, Theoretical studies on the coupling interactions in H2SO4 center dot center dot center dot HOO center dot center dot center dot center dot(H2O)(n) (n=0-2) clusters: toward understanding the role of water molecules in the uptake of HOO center dot radical by sulfuric acid aerosols,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 941, (2011)

First author: Kocherzhenko, Aleksey A., Single molecule charge transport: from a quantum mechanical to a classical description,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 2096, (2011)

First author: Juarez, Rosalba, Radon hydrides: structure and bonding,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 2222, (2011)

First author: Poor Kalhor, Mahboubeh, From CO2 to dimethyl carbonate with dialkyldimethoxystannanes: the key role of monomeric species,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 2401, (2011)

First author: Osuna, Silvia, The reactivity of endohedral fullerenes. What can be learnt from computational studies?,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 3585, (2011)

First author: Leyva, Veronica, A comparative analysis of the UV/Vis absorption spectra of nitrobenzaldehydes,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 4269, (2011)

First author: Bagno, Alessandro, Relativistic DFT calculations of the NMR properties and reactivity of transition metal methane sigma-complexes: insights on C-H bond activation,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 4285, (2011)

First author: Foroutan-Nejad, Cina, The critical re-evaluation of the aromatic/antiaromatic nature of Ti-3(CO)(3): a missed opportunity?,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 4576, (2011)

First author: Li, Ping, Theoretical studies on the electron capture properties of the H2SO4 center dot center dot center dot HOO center dot complex and its implications as an alternative source of HOOH,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 5931, (2011)

First author: Tecmer, Pawel, Electronic spectroscopy of UO22+, NUO+ and NUN: an evaluation of time-dependent density functional theory for actinides,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 6249, (2011)

First author: Mo, Yirong, Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 6760, (2011)

First author: Ospadov, Egor, Ground-state properties of LiH by reptation quantum Monte Carlo methods,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 8031, (2011)

First author: Nicu, Valentin Paul, Signatures of counter-ion association and hydrogen bonding in vibrational circular dichroism spectra,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 8811, (2011)

First author: Wawrzyniak, P. K., Acetyl group orientation modulates the electronic ground-state asymmetry of the special pair in purple bacterial reaction centers,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 10270, (2011)

First author: Swart, Marcel, A multi-scale approach to spin crossover in Fe(II) compounds,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 10449, (2011)

First author: Koenig, Carolin, First-principles calculation of electronic spectra of light-harvesting complex II,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 10475, (2011)

First author: Li, Ching-Hsiu, Halogenated 6,13-bis(triisopropylsilylethynyl)-5,7,12,14-tetraazapentacene: applications for ambipolar air-stable organic field-effect transistors,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 11148, (2011)

First author: Perez-Peralta, Nancy, Stabilizing carbon-lithium stars,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 12975, (2011)

First author: Pan, Qing-Jiang, Structures, spectroscopic properties and redox potentials of quaterpyridyl Ru(II) photosensitizer and its derivatives for solar energy cell: a density functional study,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 14481, (2011)

First author: Nicu, Valentin Paul, On the origin dependence of the angle made by the electric and magnetic vibrational transition dipole moment vectors,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 16126, (2011)

First author: Kim, Soowhan, Chloride supporting electrolytes for all-vanadium redox flow batteries,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 18186, (2011)

First author: Cuny, Jerome, Mo-95 nuclear magnetic resonance parameters of molybdenum hexacarbonyl from density functional theory: appraisal of computational and geometrical parameters,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 19471, (2011)

First author: Vila-Nadal, Laia, Connecting theory with experiment to understand the initial nucleation steps of heteropolyoxometalate clusters,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 20136, (2011)

First author: Jung, Sunghan, Noncovalent endo-binding of fullerenes to diprotonated bisporphyrins,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 20248, (2011)

First author: Poater, Jordi, All-metal aromatic clusters M-4(2-) (M = B, Al, and Ga). Are pi-electrons distortive or not?,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 13, 20673, (2011)

First author: Majerz, Irena, Mechanism of proton transfer in the strong OHN intermolecular hydrogen bond,
RSC ADVANCES, 1, 219, (2011)

First author: Teixeira-Dias, Bruno, Binding of 6-mer single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene): specific hydrogen bonds with guanine,
SOFT MATTER, 7, 9922, (2011)

First author: Conradie, Jeanet, Structure of Coordination Complexes: The Synergy between NMR Spectroscopy and Computational Chemistry,
SOUTH AFRICAN JOURNAL OF CHEMISTRY-SUID-AFRIKAANSE TYDSKRIF VIR CHEMIE, 64, 190, (2011)

First author: von Eschwege, Karel G., Redox Potentials of Ligands and Complexes – a DFT Approach,
SOUTH AFRICAN JOURNAL OF CHEMISTRY-SUID-AFRIKAANSE TYDSKRIF VIR CHEMIE, 64, 203, (2011)

First author: Alabugin, Igor V., Hyperconjugation,
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 1, 109, (2011)

First author: Jones, Travis E., Topological Catastrophe and Isostructural Phase Transition in Calcium,
PHYSICAL REVIEW LETTERS, 105, , (2010)

First author: Miro, Pere, On the Origin of the Cation Templated Self-Assembly of Uranyl-Peroxide Nanoclusters,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 17787, (2010)

First author: Williams, Bryan N., Group 3 Metal Complexes of Radical-Anionic 2,2 ‘-Bipyridyl Ligands,
INORGANIC CHEMISTRY, 49, 11493, (2010)

First author: Wu, Xia, Photoelectron Imaging and Theoretical Studies of Group 11 Cyanides MCN (M = Cu, Ag, Au),
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 12839, (2010)

First author: Kuhn, Annemarie, Electrochemical and density functional theory study of bis(cyclopentadienyl) mono(beta-diketonato) titanium(IV) cationic complexes,
ELECTROCHIMICA ACTA, 56, 257, (2010)

First author: Flisak, Zygmunt, Structural Flexibility of Bis(phenoxyimine) Titanium Complexes in the Early Stages of Olefin Polymerization Process: A DFT Study,
ORGANOMETALLICS, 29, 6196, (2010)

First author: Nabavizadeh, S. Masoud, Oxidative Addition of Ethyl Iodide to a Dimethylplatinum(II) Complex: Unusually Large Kinetic Isotope Effects and Their Transition-State Implications,
ORGANOMETALLICS, 29, 6359, (2010)

First author: Wu, Jianguo, The Reaction of Carbon Dioxide with Palladium-Allyl Bonds,
ORGANOMETALLICS, 29, 6369, (2010)

First author: Ess, Daniel H., Electrophilic, Ambiphilic, and Nucleophilic C-H Bond Activation: Understanding the Electronic Continuum of C-H Bond Activation Through Transition-State and Reaction Pathway Interaction Energy Decompositions,
ORGANOMETALLICS, 29, 6459, (2010)

First author: Liao, Meng-Sheng, Structure, Bonding, and Linear Optical Properties of a Series of Silver and Gold Nanorod Clusters: DFT/TDDFT Studies,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 12701, (2010)

First author: Jia, Jianfeng, Structure and Stability of Tube and Cage Ge60H60,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 12755, (2010)

First author: Mohakud, Sasmita, Ambipolar Charge Transport in alpha-Oligofurans: A Theoretical Study,
JOURNAL OF PHYSICAL CHEMISTRY C, 114, 20436, (2010)

First author: Herrmann, Carmen, Local Pathways in Coherent Electron Transport through Iron Porphyrin Complexes: A Challenge for First-Principles Transport Calculations,
JOURNAL OF PHYSICAL CHEMISTRY C, 114, 20813, (2010)

First author: Cozzolino, Anthony F., Supramolecular Chromotropism of the Crystalline Phases of 4,5,6,7-Tetrafluorobenzo-2,1,3-telluradiazole,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 17265, (2010)

First author: Skipper, Claire V. J., Computational Study of Silica-Supported Transition Metal Fragments for Kubas-type Hydrogen Storage,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 17296, (2010)

First author: de Oteyza, D. G., Copper-phthalocyanine based metal-organic interfaces: The effect of fluorination, the substrate, and its symmetry,
JOURNAL OF CHEMICAL PHYSICS, 133, 17296, (2010)

First author: Wang, Yan, Consistent Aromaticity Evaluations of Methylenecyclopropene Analogues,
JOURNAL OF ORGANIC CHEMISTRY, 75, 8252, (2010)

First author: Alegret, Nuria, Bingel-Hirsch Reactions on Non-IPR Gd3N@C-2n (2n=82 and 84),
JOURNAL OF ORGANIC CHEMISTRY, 75, 8299, (2010)

First author: Yalovega, G. E., LOCAL AND ELECTRONIC STRUCTURE OF FREE NaCl CLUSTERS AS THE CLUSTER SIZE FUNCTION: ANALYSIS BY XANES AND DFT METHODS,
JOURNAL OF STRUCTURAL CHEMISTRY, 51, 1070, (2010)

First author: Mizuhata, Yoshiyuki, The first observation of (1)J(Sn-C) coupling constants in tin-carbon double-bond compounds,
APPLIED ORGANOMETALLIC CHEMISTRY, 24, 902, (2010)

First author: Adhikary, Chandan, Structural and magnetic studies on copper(II) azido complexes,
COORDINATION CHEMISTRY REVIEWS, 254, 2933, (2010)

First author: Sherman, David M., Surface complexation of Cu on birnessite (delta-MnO2): Controls on Cu in the deep ocean,
GEOCHIMICA ET COSMOCHIMICA ACTA, 74, 6721, (2010)

First author: Segala, Maximiliano, K-shell core-electron binding energies for phosphorus- and sulfur-containing molecules calculated by density functional theory,
JOURNAL OF ELECTRON SPECTROSCOPY AND RELATED PHENOMENA, 182, 141, (2010)

First author: Makowska-Janusik, M., Mesoporous Silica Functionalized by Cyclam-Metal Groups: Spectroscopic Studies and Numerical Modeling,
JOURNAL OF INORGANIC AND ORGANOMETALLIC POLYMERS AND MATERIALS, 20, 761, (2010)

First author: Ellis, Paul D., Solid-State Mn-55 NMR Spectroscopy of Bis(mu-oxo)dimanganese(IV) [Mn2O2(salpn)(2)], a Model for the Oxygen Evolving Complex in Photosystem II,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 16727, (2010)

First author: Burger, Marga R., A comparison of experimental and DFT calculations of Pt-195 NMR shielding trends for [PtXnY6-n](2-) (X, Y = Cl, Br, F and I) anions,
MAGNETIC RESONANCE IN CHEMISTRY, 48, S38, (2010)

First author: Rastrelli, Federico, Predicting the H-1 and C-13 NMR spectra of paramagnetic Ru(III) complexes by DFT,
MAGNETIC RESONANCE IN CHEMISTRY, 48, S132, (2010)

First author: Tit, Nacir, Effects of the passivating coating on the properties of silicon nanocrystals,
MATERIALS CHEMISTRY AND PHYSICS, 124, 927, (2010)

First author: Gonzalez, Emmanuel, Density Functional Theory Calculations on Ruthenium(IV) Bis(amido) Porphyrins: Search for a Broader Perspective of Heme Protein Compound II Intermediates,
JOURNAL OF PHYSICAL CHEMISTRY B, 114, 15380, (2010)

First author: Lukose, Binit, On the reticular construction concept of covalent organic frameworks,
BEILSTEIN JOURNAL OF NANOTECHNOLOGY, 1, 60, (2010)

First author: Stander-Grobler, Elzet, Pyridine-Derived N-Heterocyclic Carbenes: An Experimental and Theoretical Evaluation of the Bonding in and Reactivity of Selected Normal and Abnormal Complexes of Nickel(II) and Palladium(II),
ORGANOMETALLICS, 29, 5821, (2010)

First author: Aguirre-Etcheverry, Paulina, Synthesis, Structure, and Ligand Exchange Reactions of Tetramethyleneethane Complexes of Cobalt,
ORGANOMETALLICS, 29, 5847, (2010)

First author: Coletti, Cecilia, Rhenium Allenylidenes and Their Reactivity toward Phosphines: A Theoretical Study,
ORGANOMETALLICS, 29, 5982, (2010)

First author: Yu, Insun, Phosphine-Tethered Carbene Ligands: Template Synthesis and Reactivity of Cyclic and Acyclic Functionalized Carbenes,
ORGANOMETALLICS, 29, 6065, (2010)

First author: Potter, Robert G., Thermochemistry of Lewis Adducts of BH3 and Nucleophilic Substitution of Triethylamine on NH3BH3 in Tetrahydrofuran,
INORGANIC CHEMISTRY, 49, 10512, (2010)

First author: Takahata, Yuji, Accurate calculation of C1s core electron binding energies of some carbon hydrates and substituted benzenes,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 959, 106, (2010)

First author: Salvi, Nicola, Ion pairing in NHC gold(I) olefin complexes: A combined experimental/theoretical study,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 695, 2679, (2010)

First author: Vijayakumar, M., Nuclear magnetic resonance studies on vanadium(IV) electrolyte solutions for vanadium redox flow battery,
JOURNAL OF POWER SOURCES, 195, 7709, (2010)

First author: Srebro, Monika, On Conformational Flexibility of Half-Titanocene Catalysts with Aryloxy Ligands for High-Temperature Olefin Polymerization Processes: Static and Dynamic Theoretical Studies,
ORGANOMETALLICS, 29, 5341, (2010)

First author: Kovyrshin, Arseny, State-selective optimization of local excited electronic states in extended systems,
JOURNAL OF CHEMICAL PHYSICS, 133, 5341, (2010)

First author: Poltev, Valeri I., DFT Study of Polymorphism of the DNA Double Helix at the Level of Dinucleoside Monophosphates,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 110, 2548, (2010)

First author: Jung, Sunghan, Noncovalent Binding between Fullerenes and Protonated Porphyrins in the Gas Phase,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 11376, (2010)

First author: Kachmar, Ali, New Insights in the Electrocatalytic Proton Reduction and Hydrogen Oxidation by Bioinspired Catalysts: A DFT Investigation,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 11861, (2010)

First author: Delgado, Marco, Alumina as a Simultaneous Support and Co Catalyst: Cationic Hafnium Complex Evidenced by Experimental and DFT Analyses,
JOURNAL OF PHYSICAL CHEMISTRY C, 114, 18516, (2010)

First author: Seldenthuis, Johannes S., An All-Electric Single-Molecule Motor,
ACS NANO, 4, 6681, (2010)

First author: Takagi, Nozomi, On the nature of homo- and hetero-dinuclear metal-metal quadruple bonds – Analysis of the bonding situation and benchmarking DFT against wave function methods,
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 88, 1079, (2010)

First author: Zhou, Chuanyao, Site-specific photocatalytic splitting of methanol on TiO2(110),
CHEMICAL SCIENCE, 1, 575, (2010)

First author: Chen, Lin X., X-ray snapshots for metalloporphyrin axial ligation,
CHEMICAL SCIENCE, 1, 642, (2010)

First author: Cozzolino, Anthony F., Engineering Second-Order Nonlinear Optical Activity by Means of a Noncentrosymmetric Distortion of the [Te-N](2) Supramolecular Synthon,
CRYSTAL GROWTH & DESIGN, 10, 4959, (2010)

First author: Wang, Shi, Case Study on a Rare Effect: The Experimental and Theoretical Analysis of a Manganese(III) Spin-Crossover System,
INORGANIC CHEMISTRY, 49, 9839, (2010)

First author: Semrouni, David, Assessment of density functionals for predicting the infrared spectrum of sodiated octa-glycine,
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 297, 152, (2010)

First author: Johansson, Mikael P., Magnetizabilities at Self-Interaction-Corrected Density Functional Theory Level,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 3302, (2010)

First author: Tit, Nacir, Origins of visible-light emissions in hydrogen-coated silicon nanocrystals: Role of passivating coating,
JOURNAL OF LUMINESCENCE, 130, 2226, (2010)

First author: Mitoraj, Mariusz P., Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV),
JOURNAL OF MOLECULAR MODELING, 16, 1789, (2010)

First author: Wang, Yi-Lei, Photoelectron Imaging and Spectroscopy of MI2- (M = Cs, Cu, Au): Evolution from Ionic to Covalent Bonding,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 11244, (2010)

First author: Hadley, Allison, Thiolate Ligand Exchange Mechanisms of Au-1 and Subnanometer Gold Particle Au-11,
JOURNAL OF PHYSICAL CHEMISTRY C, 114, 18134, (2010)

First author: Garcia-Lastra, J. M., Communication: Systematic shifts of the lowest unoccupied molecular orbital peak in x-ray absorption for a series of 3d metal porphyrins,
JOURNAL OF CHEMICAL PHYSICS, 133, 18134, (2010)

First author: Lo, Andy Y. H., Multinuclear Solid-State Magnetic Resonance Study of In+ and Ag+ in Neutral Weakly Coordinating Environments,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 1, 3078, (2010)

First author: Sanchez-Carrera, Roel S., Interaction of Charge Carriers with Lattice Vibrations in Oligoacene Crystals from Naphthalene to Pentacene,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 14437, (2010)

First author: Phillips, Val, Electronic Influences on Metallophilic Interactions in [Pt(tpy)X][Au(C6F5)(2)] Double Salts,
INORGANIC CHEMISTRY, 49, 9265, (2010)

First author: Shaw, Michael J., Facile Determination of the Spectra of Unstable Electrode Products Using Simultaneous Fiber-Optic Chronoabsorptometry and Chronoamperometry,
INORGANIC CHEMISTRY, 49, 9590, (2010)

First author: Zarate, Ximena, DFT study on the electronic structure, energetics and spectral properties of several bis(organohydrazido(2-)) molybdenum complexes containing substituted phosphines and chloro atoms as ancillary ligands,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 957, 126, (2010)

First author: Clayborne, Penee A., The applicability of three-dimensional aromaticity in BiSnn- Zintl analogues,
JOURNAL OF CHEMICAL PHYSICS, 133, 126, (2010)

First author: Fedorov, Alexey, Structure and Bonding of Isoleptic Coinage Metal (Cu, Ag, Au) Dimethylaminonitrenes in the Gas Phase,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 13789, (2010)

First author: Zuchowski, Piotr S., Ultracold RbSr Molecules Can Be Formed by Magnetoassociation,
PHYSICAL REVIEW LETTERS, 105, 13789, (2010)

First author: Dethlefsen, Johannes R., Electron Paramagnetic Resonance Studies of Nitrosyl and Thionitrosyl and Density Functional Theory Studies of Nitrido, Nitrosyl, Thionitrosyl, and Selenonitrosyl Complexes of Chromium,
INORGANIC CHEMISTRY, 49, 8769, (2010)

First author: Chaki, Nirmalya K., Controlling Band Gap Energies in Cluster-Assembled Ionic Solids through Internal Electric Fields,
ACS NANO, 4, 5813, (2010)

First author: Courcot, Blandine, Which Atomic Charges are Best Adapted to Describe Polyoxometalates?,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 110, 2155, (2010)

First author: Swart, Marcel, Density Functional Calculations of E2 and S(N)2 Reactions: Effects of the Choice of Method, Algorithm, and Numerical Accuracy,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 3145, (2010)

First author: Srebro, Monika, On preference of insertion mechanism in the ethylene polymerization catalyzed by half-titanocene complexes with aryloxy ligands: Static and dynamic theoretical studies,
MACROMOLECULAR RESEARCH, 18, 960, (2010)

First author: Schuehly, Wolfgang, Dibenzocyclooctadiene lignans from Magnolia and Talauma (Magnoliaceae): Their absolute configuration ascertained by circular dichroism and X-ray crystallography and re-evaluation of previously published pyramidatin structures,
PHYTOCHEMISTRY, 71, 1787, (2010)

First author: Krapp, Andreas, Chemical bonding in “early-late” transition metal complexes [(H2N)(3)M-M'(CO)(4)] (M = Ti, Zr, Hf; M’ = Co, Rh, Ir),
THEORETICAL CHEMISTRY ACCOUNTS, 127, 141, (2010)

First author: Irfan, Ahmad, Toward rational designing of n-type materials: Theoretical investigations of mer-Alq3 derivatives,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 956, 61, (2010)

First author: Hodgson, Jennifer L., Side Reactions of Nitroxide-Mediated Polymerization: N-O versus O-C Cleavage of Alkoxyamines,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 10458, (2010)

First author: Cho, Herman, Comprehensive Solid-State NMR Characterization of Electronic Structure in Ditechnetium Heptoxide,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 13138, (2010)

First author: Matas, Inmaculada, Synthesis, Electronic Structure, and Reactivity of Strained Nickel-, Palladium-, and Platinum-Bridged [1]Ferrocenophanes,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 13279, (2010)

First author: Gourlaouen, C., Importance of backdonation in [M-(CO)](p+) complexes isoelectronic to [Au-(CO)](+),
JOURNAL OF CHEMICAL PHYSICS, 133, 13279, (2010)

First author: Rayon, Victor M., Structure and bonding in third-row main group dicarbides C2X (X=K-Br),
JOURNAL OF CHEMICAL PHYSICS, 133, 13279, (2010)

First author: Jablonski, Miroslaw, Influence of Confinement on Hydrogen Bond Energy. The Case of the FH center dot center dot center dot NCH Dimer,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 10253, (2010)

First author: Calhorda, Maria Jose, Heteropolynuclear Gold Complexes with Metallophilic Interactions: Modulation of the Luminescent Properties,
INORGANIC CHEMISTRY, 49, 8255, (2010)

First author: Severa, Godwin, Thermal Desorption, Vibrational Spectroscopic, and DFT Computational Studies of the Complex Manganese Borohydrides Mn(BH4)(2) and [Mn(BH4)(4)](2-),
JOURNAL OF PHYSICAL CHEMISTRY C, 114, 15516, (2010)

First author: Pakiari, Ali Heidar, An insight into microscopic properties of aprotic ionic liquids: A DFT study,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 955, 47, (2010)

First author: Kulhanek, J., Optical Operation by Chromophores Featuring 4,5-Dicyanoimidazole Embedded within Poly(methyl methacrylate) Matrices,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 9440, (2010)

First author: Liao, Meng-Sheng, Iron Porphyrins with Different Imidazole Ligands. A Theoretical Comparative Study,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 9554, (2010)

First author: Zhu, Jianfeng, A Solid-State O-17 NMR Study of L-Tyrosine in Different Ionization States: Implications for Probing Tyrosine Side Chains in Proteins,
JOURNAL OF PHYSICAL CHEMISTRY B, 114, 11681, (2010)

First author: Ribas, Xavi, Facile C-H Bond Cleavage via a Proton-Coupled Electron Transfer Involving a C-H center dot center dot center dot Cu-II Interaction,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 12299, (2010)

First author: Alemayehu, Abraham B., Nonplanar, Noninnocent, and Chiral: A Strongly Saddled Metallocorrole,
INORGANIC CHEMISTRY, 49, 7608, (2010)

First author: Klein, Susanne, Carbodicarbenes and Related Divalent Carbon(0) Compounds,
CHEMISTRY-A EUROPEAN JOURNAL, 16, 10160, (2010)

First author: Farah, Sara, Theoretical investigation of the coordination of dibenzazepine to transition-metal complexes: A DFT study,
POLYHEDRON, 29, 2722, (2010)

First author: Pakiari, A. H., Nature and Strength of M-S Bonds (M = Au, Ag, and Cu) in Binary Alloy Gold Clusters,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 9212, (2010)

First author: Aikens, Christine M., Geometric and Electronic Structure of Au-25(SPhX)(18)(-) (X = H, F, Cl, Br, CH3, and OCH3),
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 1, 2594, (2010)

First author: Harb, Mohammad K., Synthesis and Characterization of [FeFe]-Hydrogenase Models with Bridging Moieties Containing (S, Se) and (S, Te),
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 1, 3976, (2010)

First author: Marques, Alberto D. S., Experimental and Theoretical Studies of 2-Amino-3-methylimidazo[4,5-f] quinoline Derivatives: Cooked-Food Mutagens,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 110, 2047, (2010)

First author: Koval, Peter, A Parallel Iterative Method for Computing Molecular Absorption Spectra,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 2654, (2010)

First author: Castro, Abril Carolina, Scalar and Spin-Orbit Relativistic Corrections to the NICS and the Induced Magnetic Field: The case of the E-12(2-) Spherenes (E = Ge, Sn, Pb),
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 2701, (2010)

First author: Day, Paul N., Calculation of One- and Two-Photon Absorption Spectra of Thiolated Gold Nanoclusters using Time-Dependent Density Functional Theory,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 2809, (2010)

First author: Birk, Torben, Alkali metal cation complexation and solvent interactions by robust chromium(III) fluoride complexes,
JOURNAL OF FLUORINE CHEMISTRY, 131, 898, (2010)

First author: Gruden-Pavlovic, Maja, DFT study of the Jahn-Teller effect in Cu(II) chelate complexes,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 954, 80, (2010)

First author: Zlatar, Matija, Intrinsic Distortion Path in the analysis of the Jahn-Teller effect,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 954, 86, (2010)

First author: Senn, F., Calculation of Co-59 shielding tensor a using LF-DFT,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 954, 105, (2010)

First author: Elkechai, Aziz, A relativistic DFT study of the electron affinity of the biscyclopentadienyl uranium complexes Cp-2*UX2,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 954, 115, (2010)

First author: Parameswaran, Pattiyil, Chemical Bonding in Transition Metal Complexes with Beryllium Ligands [(PMe3)(2)M-BeCl2], [(PMe3)(2)M-BeClMe], and [(PMe3)(2)M-BeMe2] (M = Ni, Pd, Pt),
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 8529, (2010)

First author: Kurczab, Rafat, Theoretical Analysis of the Resonance Assisted Hydrogen Bond Based on the Combined Extended Transition State Method and Natural Orbitals for Chemical Valence Scheme,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 8581, (2010)

First author: Zhou, Jia, Ab Initio Molecular Dynamics Study of the Reaction between Th+ and H2O,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 8613, (2010)

First author: Xiao, Hai, Theoretical Investigations of Geometry, Electronic Structure and Stability of UO6: Octahedral Uranium Hexoxide and Its Isomers,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 8837, (2010)

First author: Brewer, Kathryn E., TDDFT Investigation of Surface-Enhanced Raman Scattering of HCN and CN- on Ag-20,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 8858, (2010)

First author: Morton, Seth Michael, A discrete interaction model/quantum mechanical method for describing response properties of molecules adsorbed on metal nanoparticles,
JOURNAL OF CHEMICAL PHYSICS, 133, 8858, (2010)

First author: Ziegler, Tom, On the calculation of charge transfer transitions with standard density functionals using constrained variational density functional theory,
JOURNAL OF CHEMICAL PHYSICS, 133, 8858, (2010)

First author: Han, Wen-Ge, Density Functional Theory Analysis of Structure, Energetics, and Spectroscopy for the Mn-Fe Active Site of Chlamydia trachomatis Ribonucleotide Reductase in Four Oxidation States,
INORGANIC CHEMISTRY, 49, 7266, (2010)

First author: Cerofolini, G. F., Assigning chemical configurations to the XPS features observed at pristine (100) Si surface resulting after etching in HF aqueous solution,
APPLIED SURFACE SCIENCE, 256, 6330, (2010)

First author: Ruggera, Jose F., Towards a rational design of enantioselective heterogeneous catalysts: Modeling of chiral organotin precursors,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 953, 91, (2010)

First author: Farah, Sara, Electronic structure of bis-azepine transition-metal complexes: A DFT investigation,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 953, 143, (2010)

First author: Conradie, Marrigje M., A density functional theory study of the oxidative addition of methyl iodide to square planar [Rh(acac)(P(OPh)(3))(2)] complex and simplified model systems,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 695, 2126, (2010)

First author: Acosta-Silva, Carles, Mutual Relationship between Stacking and Hydrogen Bonding in DNA. Theoretical Study of Guanine-Cytosine, Guanine-5-methylcytosine, and Their Dimers,
JOURNAL OF PHYSICAL CHEMISTRY B, 114, 10217, (2010)

First author: Chaur, Manuel N., Structural and Electrochemical Property Correlations of Metallic Nitride Endohedral Metallofullerenes,
JOURNAL OF PHYSICAL CHEMISTRY C, 114, 13003, (2010)

First author: Kaminski, Radoslaw, Constrained Excited-State Structure in Molecular Crystals by Means of the QM/MM Approach: Toward the Prediction of Photocrystallographic Results,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 1, 2349, (2010)

First author: Mbomekalle, Israel-Martyr, Influence of the Heteroatom Size on the Redox Potentials of Selected Polyoxoanions,
INORGANIC CHEMISTRY, 49, 7001, (2010)

First author: Radford, Robert J., Modular and Versatile Hybrid Coordination Motifs on alpha-Helical Protein Surfaces,
INORGANIC CHEMISTRY, 49, 7106, (2010)

First author: Hernandez-Marin, Elizabeth, A kinetic study of dimethyl sulfoxide reductase based on density functional theory,
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 88, 683, (2010)

First author: Chong, Delano P., Density functional theory study on the electron spectra of naphthalene and azulene vapours,
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 88, 787, (2010)

First author: Kukovec, Boris-Marko, Disappearing and Concomitant Polymorphism of Nickel(II) Complexes with 6-Hydroxypicolinic Acid. Structural and Density Functional Theory Studies,
CRYSTAL GROWTH & DESIGN, 10, 3685, (2010)

First author: Janjua, Muhammad Ramzan Saeed Ashraf, Quantum Chemical Design for Enhanced Second-Order NLO Response of Terpyridine-Substituted Hexamolybdates,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 10, 3466, (2010)

First author: Song, Ping, A theoretical study on the efficient reversible redox-based switching of the second-order polarizabilities of two-dimensional nonlinear optical-active donor-acceptor phenanthroline-hexamolybdate,
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 29, 13, (2010)

First author: Ricciardi, Giampaolo, The role of the metal ion in the photophysical behavior of Co(II), Ni(II), and Cu(II) octabutoxynaphthalocyanines: insights from ultra-fast time-resolved spectroscopy and DFT/TDDFT calculations,
JOURNAL OF PORPHYRINS AND PHTHALOCYANINES, 14, 689, (2010)

First author: Koval, Peter, Fast construction of the Kohn-Sham response function for molecules,
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 247, 1841, (2010)

First author: Tsalavoutis, John T., Density Functional Investigation and Bonding Analysis of Pentacoordinated Iron Complexes with Mixed Cyano and Carbonyl Ligands,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 31, 1969, (2010)

First author: Loison, C., Additive Model for the Second Harmonic Generation Hyperpolarizability Applied to a Collagen-Mimicking Peptide (Pro-Pro-Gly)(10),
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 7769, (2010)

First author: Craciun, Raluca, Electron Affinities, Fluoride Affinities, and Heats of Formation of the Second Row Transition Metal Hexafluorides: MF6 (M = Mo, Tc, Ru, Rh, Pd, Ag),
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 7571, (2010)

First author: Mulder, R. Joshua, Methyl Cation Affinities of Neutral and Anionic Maingroup-Element Hydrides: Trends Across the Periodic Table and Correlation with Proton Affinities,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 7604, (2010)

First author: Pan, Qing-Jiang, Binuclear Hexa- and Pentavalent Uranium Complexes with a Polypyrrolic Ligand: A Density Functional Study of Water- and Hydronium-Induced Reactions,
INORGANIC CHEMISTRY, 49, 6509, (2010)

First author: Tamura, Ryo, Conductance of telescoped double-walled nanotubes from perturbation calculations,
PHYSICAL REVIEW B, 82, 6509, (2010)

First author: Hernandez-Marin, Elizabeth, Density Functional Theory Study of the Magnetic Circular Dichroism Spectra of Molybdenyl Complexes,
INORGANIC CHEMISTRY, 49, 6066, (2010)

First author: Liu Kun, Interpretation of the Experimental Electron Momentum Spectra of 5e(1/2) and 5e(3/2) Orbitals of CF3I with Relativistic Calculations,
CHINESE PHYSICS LETTERS, 27, 6066, (2010)

First author: Zalis, Stanislav, Quantum chemical interpretation of redox properties of ruthenium complexes with vinyl and TCNX type non-innocent ligands,
COORDINATION CHEMISTRY REVIEWS, 254, 1383, (2010)

First author: Jones, Travis E., The Bond Bundle in Open Systems,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 110, 1500, (2010)

First author: Christe, Karl O., Selenium(IV) fluoride and oxofluoride anions,
JOURNAL OF FLUORINE CHEMISTRY, 131, 791, (2010)

First author: Conradie, Jeanet, Understanding the Unusually Straight: A Search For MO Insights into Linear {FeNO}(7) Units,
JOURNAL OF PHYSICAL CHEMISTRY B, 114, 8517, (2010)

First author: Ganesan, Aravindhan, Influence of functional groups on the C-alpha-C-beta chain of L-phenylalanine and its derivatives,
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT, 619, 143, (2010)

First author: Kovacs, Attila, Bonding interactions in EDTA complexes,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 950, 93, (2010)

First author: Trueba, A., Pressure-induced changes in Cr3+-doped elpasolites and LiCaAlF6: Interpretation of macroscopic data,
PHYSICAL REVIEW B, 81, 93, (2010)

First author: Acosta-Ramirez, Alberto, Synthesis and Structural Studies of Chiral Indium(III) Complexes Supported by Tridentate Diaminophenol Ligands,
INORGANIC CHEMISTRY, 49, 5444, (2010)

First author: Zhang, Fu-Qiang, On the Origin of the Inverted Stability Order of the Reverse-Keggin [(MnO4)(CH3)(12)Sb12O24](6-): A DFT Study of alpha, beta, gamma, delta, and epsilon Isomers,
INORGANIC CHEMISTRY, 49, 5472, (2010)

First author: Casella, Girolamo, A DFT study of the Karplus-type dependence of vicinal (3)J(Sn-C-X-C), X=N,O,S, in organotin(IV) compounds: application to conformationally flexible systems,
ORGANIC & BIOMOLECULAR CHEMISTRY, 8, 2711, (2010)

First author: Mallajosyula, Sairam S., Toward DNA Conductivity: A Theoretical Perspective,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 1, 1881, (2010)

First author: Lopez-Acevedo, Olga, Chirality and Electronic Structure of the Thiolate-Protected Au-38 Nanocluster,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 8210, (2010)

First author: Paul, Frederic, Spin Distribution in Electron-Rich Piano-Stool Iron(III) Pyridylalkynyl Radical Cations Containing [(eta(2)-dppe)(eta(5)-C5Me5)FeC C](+) End Groups,
ORGANOMETALLICS, 29, 2491, (2010)

First author: Monreal, Marisa J., Reversible C-C Coupling in a Uranium Biheterocyclic Complex,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 7676, (2010)

First author: Zhekova, Hristina R., A Magnetic and Electronic Circular Dichroism Study of Azurin, Plastocyanin, Cucumber Basic Protein, and Nitrite Reductase Based on Time-Dependent Density Functional Theory Calculations,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 6308, (2010)

First author: Ferbinteanu, Marilena, Noncovalent effects in the coordination and assembling of the[Fe(bpca)(2)][Er(NO3)(3)(H2O)(4)]NO3 system,
CENTRAL EUROPEAN JOURNAL OF CHEMISTRY, 8, 519, (2010)

First author: Farnaby, Joy H., Tris(pyrazolyl)borate half-sandwich complexes of trivalent uranium incorporating the [C8H6{(SiPr3)-Pr-i-1,4}(2)](2-) and [C8H4{(SiPr3)-Pr-i-1,4)(2)](2-) ligands,
COMPTES RENDUS CHIMIE, 13, 812, (2010)

First author: Elkechai, Aziz, Electron affinities of biscyclopentadienyl and phospholyl uranium(IV) borohydride complexes: Experimental and DFT studies,
COMPTES RENDUS CHIMIE, 13, 860, (2010)

First author: Vetere, Valentina, Modulation of the unpaired spin localization in Pentavalent Uranyl Complexes,
COMPTES RENDUS CHIMIE, 13, 876, (2010)

First author: Jose Juarez-Perez, Emilio, The Role of C-H center dot center dot center dot H-B Interactions in Establishing Rotamer Configurations in Metallabis(dicarbollide) Systems,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 13, 2385, (2010)

First author: Antras, Frederic, Pauson-Khand Reaction of Allenic Hydrocarbons: Synthesis of 4-Alkylidenecyclopentenones,
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 13, 3312, (2010)

First author: Johnson, Olivia E., Spectroscopic and computational investigation of three Cys-to-Ser mutants of nickel superoxide dismutase: insight into the roles played by the Cys2 and Cys6 active-site residues,
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, 15, 777, (2010)

First author: Neugebauer, Johannes, A Subsystem TDDFT Approach for Solvent Screening Effects on Excitation Energy Transfer Couplings,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 1843, (2010)

First author: Janjua, Muhammad Ramzan Saeed Ashraf, Prediction of robustly large molecular second-order nonlinear optical properties of terpyridine-substituted hexamolybdates: Structural modelling towards a rational entry to NLO materials,
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 28, 735, (2010)

First author: Capar, Can, beta-octabromo-meso-tris(pentafluorophenyl)corrole: reductive demetalation-based synthesis of a heretofore inaccessible, perhalogenated free-base corrole,
JOURNAL OF PORPHYRINS AND PHTHALOCYANINES, 14, 509, (2010)

First author: Kavun, V. Ya., NMR and DFT study of chemical bonding of the titanyl ion in pentafluoro complexes (NH4)(3)TiOF5 and Rb2KTiOF5,
JOURNAL OF STRUCTURAL CHEMISTRY, 51, 463, (2010)

First author: Jung, S., An Elucidation of the Interaction Between Pt Particles and CeO2 Surfaces Using Tight-Binding Quantum Chemistry Method,
TOPICS IN CATALYSIS, 53, 700, (2010)

First author: Reber, Arthur C., Reactivity of Aluminum Cluster Anions with Water: Origins of Reactivity and Mechanisms for H-2 Release,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 6071, (2010)

First author: Morita, Yasushi, Triple-Stranded Metallo-Helicates Addressable as Lloyd’s Electron Spin Qubits,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 6944, (2010)

First author: Kudinov, Alexander R., Ferracarborane Benzene Complexes [(eta-9-L-7,8-C2B9H10)Fe(eta-C6H6)](+) (L = SMe2, NMe3): Synthesis, Reactivity, Electrochemistry, Mossbauer Effect Studies, and Bonding,
ORGANOMETALLICS, 29, 2260, (2010)

First author: Wooles, Ashley J., Synthesis and Characterization of Dysprosium and Lanthanum Bis(iminophosphorano)methanide and -methanediide Complexes,
ORGANOMETALLICS, 29, 2315, (2010)

First author: Crisp, Jeffrey A., Indenyl Complexes of Manganese(II). Conformational Flexibility of the Manganese(II) (RnC9H7-n) Bond,
ORGANOMETALLICS, 29, 2322, (2010)

First author: Song, Ping, Theoretical study of the impact factor on redox property and second-order nonlinear response for organoimido derivatives of [Mo6O19](2-): Electron donors with magnitude of conjugated groups or length of conjugated chain,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 947, 9, (2010)

First author: Seldenthuis, J. S., Electroluminescence spectra in weakly coupled single-molecule junctions,
PHYSICAL REVIEW B, 81, 9, (2010)

First author: Thomas, S., A Comparative Study of Aromaticity in Substituted Tetracyclic and Hexacyclic Thiophenes,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 5940, (2010)

First author: Brik, M. G., Optical absorption measurements and quantum-chemical simulations of optical properties of novel fluoro derivatives of pyrazoloquinoline,
CHEMICAL PHYSICS, 370, 194, (2010)

First author: Santi, Saverio, Intervalence Charge Transfer in Cationic Heterotrinuclear Fe(III)-Rh(I)-Cr(0) Triads of the Polyaromatic Cyclopentadienyl-Indenyl Ligand,
ORGANOMETALLICS, 29, 2046, (2010)

First author: Fernandez, Israel, Rate-Determining Factors in Nucleophilic Aromatic Substitution Reactions,
JOURNAL OF ORGANIC CHEMISTRY, 75, 2971, (2010)

First author: Kocherzhenko, Aleksey A., Charge Transfer Through Molecules with Multiple Pathways: Quantum Interference and Dephasing,
JOURNAL OF PHYSICAL CHEMISTRY C, 114, 7973, (2010)

First author: Munoz-Castro, Alvaro, Toward the Synthetic Control of the HOMO-LUMO Gap in Binuclear Systems: Insights from Density Functional Calculations,
INORGANIC CHEMISTRY, 49, 4175, (2010)

First author: Radford, Robert J., Controlled Protein Dimerization through Hybrid Coordination Motifs,
INORGANIC CHEMISTRY, 49, 4362, (2010)

First author: Janjua, Muhammad Ramzan Saeed Ashraf, A DFT study on the electronic and redox properties of [X8V14O50](n-) (X = Si-IV, Ge-IV, P-V, and As-V),
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 88, 434, (2010)

First author: Sherman, D. M., Metal complexation and ion association in hydrothermal fluids: insights from quantum chemistry and molecular dynamics,
GEOFLUIDS, 10, 41, (2010)

First author: Skachkov, Dmitry, The Calculation of NMR Chemical Shifts in Periodic Systems Based on Gauge Including Atomic Orbitals and Density Functional Theory,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 1650, (2010)

First author: Wassenaar, Jeroen, Catalyst selection based on intermediate stability measured by mass spectrometry,
NATURE CHEMISTRY, 2, 417, (2010)

First author: Bunnik, Bouke S., Symmetric Transition State Analysis: An Analysis of Dissociative Methane Adsorption on Rh{111} Using Quantum Chemical Calculations,
TOPICS IN CATALYSIS, 53, 403, (2010)

First author: Baccouche, Azza, Effects of the Metal Center and Substituting Groups on the Linear and Nonlinear Optical Properties of Substituted Styryl-Bipyridine Metal(H) Dichloride Complexes: DFT and TDDFT Computational Investigations and Harmonic Light Scattering Measurements,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 5429, (2010)

First author: Munoz-Castro, A., Spin-orbit effects on electronic delocalization. Aromaticity in a discrete square tetrapalladium sandwich complex,
JOURNAL OF CHEMICAL PHYSICS, 132, 5429, (2010)

First author: Olivier, Celine, “Chain-Like” Trimetallic Ruthenium Complexes with C-7 Carbon-Rich Bridges: Experimental and Theoretical Investigations of Electronic Communication Tuning in Five Distinct Oxidation States,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 5638, (2010)

First author: Spiegelhauer, Olivia, Cysteine as a Modulator Residue in the Active Site of Xenobiotic Reductase A: A Structural, Thermodynamic and Kinetic Study,
JOURNAL OF MOLECULAR BIOLOGY, 398, 66, (2010)

First author: Weiss, Joseph W. E., A Solid-State B-11 NMR and Computational Study of Boron Electric Field Gradient and Chemical Shift Tensors in Boronic Acids and Boronic Esters,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 5119, (2010)

First author: Munoz-Castro, A., Electronic Delocalization, Energetics, and Optical Properties of Tripalladium Ditropylium Halides, [Pd-3(C7H7)(2)X-3](1-) (X = Cl-, Br-, and I-),
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 5217, (2010)

First author: Garcia-Lastra, J. M., Cr3+ in layered perovskites: do the electron paramagnetic resonance parameters only depend on the impurity-ligand distances?,
JOURNAL OF PHYSICS-CONDENSED MATTER, 22, 5217, (2010)

First author: Chen, Fu, Solid-State In-115 and P-31 NMR Studies of Triarylphosphine Indium Trihalide Adducts,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 5479, (2010)

First author: Michelini, Maria del Carmen, Gas-Phase Reactions of Uranate Ions, UO2-, UO3-, UO4-, and UO4H-, with Methanol: a Convergence of Experiment and Theory,
INORGANIC CHEMISTRY, 49, 3836, (2010)

First author: Rosa, Angela, Is [FeO](2+) the Active Center Also in Iron Containing Zeolites? A Density Functional Theory Study of Methane Hydroxylation Catalysis by Fe-ZSM-5 Zeolite,
INORGANIC CHEMISTRY, 49, 3866, (2010)

First author: Zouchoune, Fairouz, Electronic structure and vibrational frequencies in dehydroacetic acid (DHA) transition-metal complexes: A DFT study,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 945, 78, (2010)

First author: Palusiak, Marcin, On the nature of halogen bond – The Kohn-Sham molecular orbital approach,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 945, 89, (2010)

First author: Wu, Gang, Solid-State O-17 NMR and Computational Studies of C-Nitrosoarene Compounds,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 5143, (2010)

First author: Djukic, Jean-Pierre, One-Pot Generation of a Tris-cationic Homobimetallic Planar-Chiral Ruthenacycle,
ORGANOMETALLICS, 29, 1675, (2010)

First author: Korichi, Hanane, The Coordination Chemistry of Azulene: A Comprehensive DFT Investigation,
ORGANOMETALLICS, 29, 1693, (2010)

First author: Meyer, Drew A., Characterization of charge transfer excitations in hexacyanomanganate(III) with Mn K-edge resonant inelastic x-ray scattering,
JOURNAL OF CHEMICAL PHYSICS, 132, 1693, (2010)

First author: Wang, Nan, Visible light photocatalytic reduction of Cr(VI) on TiO2 in situ modified with small molecular weight organic acids,
APPLIED CATALYSIS B-ENVIRONMENTAL, 95, 400, (2010)

First author: Fedorov, Alexey, Experimental and Theoretical Study of a Gold(I) Aminonitrene Complex in the Gas Phase,
CHEMPHYSCHEM, 11, 1002, (2010)

First author: Meskaldji, Samir, Density Functional Theory Investigations of the Homoleptic Tris(dithiolene) Complexes [M(dddt)(3)](-q) (q=3, 2; M = Nd3+ and U3+/4+) Related to Lanthanide(III)/Actinide(III) Differentiation,
INORGANIC CHEMISTRY, 49, 3192, (2010)

First author: Pascu, Sofia I., Synthesis and structural investigations of Ni(II)- and Pd(II)-coordinated alpha-diimines with chlorinated backbones,
INORGANICA CHIMICA ACTA, 363, 1157, (2010)

First author: Dumit, Veronica I., Mechanistic Insights into Ferredoxin-NADP(H) Reductase Catalysis Involving the Conserved Glutamate in the Active Site,
JOURNAL OF MOLECULAR BIOLOGY, 397, 814, (2010)

First author: Petz, Wolfgang, Reaction of Double Ylide C(PPh3)(2) with [W(CO)(6)] – Crystal Structures of [(CO)(5)W(CCPPh3)] and [(CO)(5)W{eta(1)-O2C2(PPh3)(2)}] and Bonding Analyses of [TM(CCPR3)] Compounds,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 397, 1872, (2010)

First author: Conradie, Jeanet, Bonding in Titanocenyl Complexes Containing O,O ‘-Cyclic Ligands,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 110, 1100, (2010)

First author: Zhao, Yan, Density Functional Calculations of E2 and S(N)2 Reactions: Effects of the Choice of Density Functional, Basis Set, and Self-Consistent Iterations,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 1104, (2010)

First author: Kaim, Wolfgang, The 1,4-diazabutadiene/1,2-enediamido non-innocent ligand system in the formation of iridaheteroaromatic compounds: Spectroelectrochemistry and electronic structure,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 695, 1052, (2010)

First author: Majumdar, D., Density Functional Theory Based Studies on the Nature of Raman and Resonance Raman Scattering of Nerve Agent Bound to Gold and Oxide-Supported Gold Clusters: A Plausible Way of Detection,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 4340, (2010)

First author: Kane, Krista A., Calculation of Absolute Resonance Raman Intensities: Vibronic Theory vs Short-Time Approximation,
JOURNAL OF PHYSICAL CHEMISTRY C, 114, 5540, (2010)

First author: Onuma, Hiroaki, Quantum chemistry and QSPR study on relationship between crystal structure and emission wavelength of Eu2+-doped phosphors,
JOURNAL OF THE SOCIETY FOR INFORMATION DISPLAY, 18, 301, (2010)

First author: Neugebauer, Johannes, Chromophore-specific theoretical spectroscopy: From subsystem density functional theory to mode-specific vibrational spectroscopy,
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS, 489, 1, (2010)

First author: Hao, Yan, Thermal decomposition of allyl-imidazolium-based ionic liquid studied by TGA-MS analysis and DFT calculations,
THERMOCHIMICA ACTA, 501, 78, (2010)

First author: Yan, Likai, Electronic Properties of Unprecedented Bridging Organoimido-Substituted Hexamolybdate: New Insights from Density Functional Theory Study,
JOURNAL OF PHYSICAL CHEMISTRY B, 114, 3754, (2010)

First author: Laine, R. M., Synthesis and Photophysical Properties of Stilbeneoctasilsesquioxanes. Emission Behavior Coupled with Theoretical Modeling Studies Suggest a 3-D Excited State Involving the Silica Core,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 3708, (2010)

First author: Frischmann, Peter D., Capsule Formation, Carboxylate Exchange, and DFT Exploration of Cadmium Cluster Metallocavitands: Highly Dynamic Supramolecules,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 3893, (2010)

First author: Hocking, Rosalie K., Fe L-Edge X-ray Absorption Spectroscopy Determination of Differential Orbital Covalency of Siderophore Model Compounds: Electronic Structure Contributions to High Stability Constants,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 4006, (2010)

First author: Scarso, Alessandro, Highly Active and Selective Platinum(II)-Catalyzed Isomerization of Allylbenzenes: Efficient Access to (E)-Anethole and Other Fragrances via Unusual Agostic Intermediates,
ORGANOMETALLICS, 29, 1487, (2010)

First author: Gourier, Didier, EPR, ENDOR, and HYSCORE Study of the Structure and the Stability of Vanadyl-Porphyrin Complexes Encapsulated in Silica: Potential Paramagnetic Biomarkers for the Origin of Life,
JOURNAL OF PHYSICAL CHEMISTRY B, 114, 3714, (2010)

First author: Tangen, Espen, Electronic Structure of a Paramagnetic {MNO}(6) Complex: MnNO 5,5-Tropocoronand,
INORGANIC CHEMISTRY, 49, 2701, (2010)

First author: Grimme, Stefan, The Crucial Role of Dispersion in the Cohesion of Nonbridged Binuclear Os -> Cr and Os -> W Adducts,
INORGANIC CHEMISTRY, 49, 2911, (2010)

First author: Xu, Lai, Dynamics of 1,3-Dipolar Cycloadditions: Energy Partitioning of Reactants and Quantitation of Synchronicity,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 3029, (2010)

First author: Himmel, Daniel, How Far Can We Go? Quantum-Chemical Investigations of Oxidation State plus IX,
CHEMPHYSCHEM, 11, 865, (2010)

First author: Scheffelaar, Rachel, Scope and Limitations of an Efficient Four-Component Reaction for Dihydropyridin-2-ones,
JOURNAL OF ORGANIC CHEMISTRY, 75, 1723, (2010)

First author: Bakken, Vebjorn, Bimetallic Cobalt/Rhenium Systems: Preferred Position of Rhenium Through an Interdisciplinary Approach,
CATALYSIS LETTERS, 135, 21, (2010)

First author: Bodensieck, Antje, Absolute Configuration of Eremophilane Sesquiterpenes from Petasites hybridus: Comparison of Experimental and Calculated Circular Dichroism Spectra,
CHIRALITY, 22, 308, (2010)

First author: van der Wijst, Tushar, Differential stabilization of adenine quartets by anions and cations,
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, 15, 387, (2010)

First author: Li, Jia, Phosphane-stabilized gold clusters: investigation of the stability of [Au-13(PMe2Ph)(10)Cl-2](3+),
JOURNAL OF MOLECULAR MODELING, 16, 505, (2010)

First author: Ramirez-Tagle, Rodrigo, DEDICATED TO DR. PABLO DOBUD URQUETA,
JOURNAL OF THE CHILEAN CHEMICAL SOCIETY, 55, 39, (2010)

First author: Bickelhaupt, F. Matthias, C(CN)(5)(-): transition state or intermediate?,
MENDELEEV COMMUNICATIONS, 20, 72, (2010)

First author: Gao, Yi, Icosahedral Crown Gold Nanocluster Au43Cu12 with High Catalytic Activity,
NANO LETTERS, 10, 1055, (2010)

First author: Guerra, Celia Fonseca, Adenine versus guanine quartets in aqueous solution: dispersion-corrected DFT study on the differences in pi-stacking and hydrogen-bonding behavior,
THEORETICAL CHEMISTRY ACCOUNTS, 125, 245, (2010)

First author: Han, Wen-Ge, Quantum cluster size and solvent polarity effects on the geometries and Mossbauer properties of the active site model for ribonucleotide reductase intermediate X: a density functional theory study,
THEORETICAL CHEMISTRY ACCOUNTS, 125, 305, (2010)

First author: Zbiri, Mohamed, Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT(6),
THEORETICAL CHEMISTRY ACCOUNTS, 125, 445, (2010)

First author: Cho, Herman, Probing the oxygen environment in UO22+ by solid-state O-17 nuclear magnetic resonance spectroscopy and relativistic density functional calculations,
JOURNAL OF CHEMICAL PHYSICS, 132, 445, (2010)

First author: Liu, Z., On the nature of B-C-carbene bonding in a stable neutral diborene,
JOURNAL OF CHEMICAL PHYSICS, 132, 445, (2010)

First author: Arendt, Cassandra S., Role of Transmembrane Domain 4 in Ligand Permeation by Crithidia fasciculata Equilibrative Nucleoside Transporter 2 (CfNT2),
JOURNAL OF BIOLOGICAL CHEMISTRY, 285, 6024, (2010)

First author: Smith, Elizabeth L., A Short Yet Very Weak Dative Bond: Structure, Bonding, and Energetic Properties of N-2-BH3,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 2628, (2010)

First author: Bermudez, V. M., Ab Initio Study of the Interaction of Dimethyl Methylphosphonate with Rutile (110) and Anatase (101) TiO2 Surfaces,
JOURNAL OF PHYSICAL CHEMISTRY C, 114, 3063, (2010)

First author: Yang, Xiao-Feng, Unusual Selectivity of Gold Catalysts for Hydrogenation of 1,3-Butadiene toward cis-2-Butene: A Joint Experimental and Theoretical Investigation,
JOURNAL OF PHYSICAL CHEMISTRY C, 114, 3131, (2010)

First author: Munoz-Castro, Alvaro, Inside a Superatorn: TheM(7)(q) (M = Cu, Ag, q=1+, 0, 1-) Case,
CHEMPHYSCHEM, 11, 646, (2010)

First author: Li, Ping, Coupling Interactions between Sulfurous Acid and the Hydroperoxyl Radical,
CHEMPHYSCHEM, 11, 696, (2010)

First author: Carey, D. Mac-Leod, [Cp*Ru(s-indacene)RuCp*] and [Cp*Ru(s-indacene)RuCp*](+): Experimental and theoretical findings concerning the electronic structure of neutral and mixed valence organometallic systems,
POLYHEDRON, 29, 1137, (2010)

First author: Hernandez-Marin, Elizabeth, Density Functional Theory Study of the Electron Paramagnetic Resonance Parameters and the Magnetic Circular Dichroism Spectrum for Model Compounds of Dimethyl Sulfoxide Reductase,
INORGANIC CHEMISTRY, 49, 1566, (2010)

First author: Bercaw, John E., Electronic Structures of Pd-II Dimers,
INORGANIC CHEMISTRY, 49, 1801, (2010)

First author: Avarvari, Narcis, Hybrid Organic/Inorganic Complexes Based on Electroactive Tetrathiafulvalene-Functionalized Diphosphanes Tethered to C-3-Symmetrized Mo(3)Q(4) (Q = S, Se) Clusters,
INORGANIC CHEMISTRY, 49, 1894, (2010)

First author: Quintal, Susana, Silver(I) and copper(I) complexes with ferrocenyl ligands bearing imidazole or pyridyl substituents,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 695, 558, (2010)

First author: Uray, Georg, On- and off column enantiomerization of 4,4 ‘-bisquinolin-2-ones: A comparison of Auto-, DHPLcy2k and DCXplorer calculated thermodynamic data generated by dynamic high, performance liquid chromatography with theoretically calculated data,
JOURNAL OF CHROMATOGRAPHY A, 1217, 1017, (2010)

First author: Provorse, Makenzie R., Origin of Intense Chiroptical Effects in Undecagold Subnanometer Particles,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 1302, (2010)

First author: Asaduzzaman, Abu Md., Computational Studies of Structural, Electronic, Spectroscopic, and Thermodynamic Properties of Methylmercury-Amino Acid Complexes and Their Se Analogues,
INORGANIC CHEMISTRY, 49, 870, (2010)

First author: Craciun, Raluca, Third Row Transition Metal Hexafluorides, Extraordinary Oxidizers, and Lewis Acids: Electron Affinities, Fluoride Affinities, and Heats of Formation of WF6, ReF6, OsF6, IrF6, PtF6, and AuF6,
INORGANIC CHEMISTRY, 49, 1056, (2010)

First author: Rota, Jean-Baptiste, Toward Verdazyl Radical-Based Materials: Ab Initio Inspection of Potential Organic Candidates for Spin-Crossover Phenomenon,
INORGANIC CHEMISTRY, 49, 1230, (2010)

First author: Storchi, Loriano, An Efficient Parallel All-Electron Four-Component Dirac-Kohn-Sham Program Using a Distributed Matrix Approach,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6, 384, (2010)

First author: Kolesnikov, V. I., Study of friction and wear in the wheel-rail system by X-ray electron and auger-electron spectroscopy and quantum chemistry,
JOURNAL OF FRICTION AND WEAR, 31, 11, (2010)

First author: Mitoraj, Mariusz P., Theoretical description of bonding in cis-W(CO)(4)(piperidine)(2) and its dimer,
JOURNAL OF MOLECULAR MODELING, 16, 337, (2010)

First author: Trueba, A., High magnetic anisotropy of Fe+ ions in KTaO3 and SrCl2,
PHYSICAL REVIEW B, 81, 337, (2010)

First author: Beyhan, S. Maya, The weak covalent bond in NgAuF (Ng=Ar, Kr, Xe): A challenge for subsystem density functional theory,
JOURNAL OF CHEMICAL PHYSICS, 132, 337, (2010)

First author: Luber, Sandra, Enhancement and de-enhancement effects in vibrational resonance Raman optical activity,
JOURNAL OF CHEMICAL PHYSICS, 132, 337, (2010)

First author: Wang, Yi-Lei, Vibrationally Resolved Photoelectron Spectroscopy of Di-Gold Carbonyl Clusters Au-2(CO)(n)(-) (n=1-3): Experiment and Theory,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 1247, (2010)

First author: Rayon, Victor M., A computational study of arsenic dicarbide (C2As),
CHEMICAL PHYSICS LETTERS, 485, 286, (2010)

First author: Alizadegan, R., A divide and conquer real space finite-element Hartree-Fock method,
JOURNAL OF CHEMICAL PHYSICS, 132, 286, (2010)

First author: Nemec, Norbert, Benchmark all-electron ab initio quantum Monte Carlo calculations for small molecules,
JOURNAL OF CHEMICAL PHYSICS, 132, 286, (2010)

First author: Nocton, Gregory, Synthesis, Structure, and Bonding of Stable Complexes of Pentavalent Uranyl,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 495, (2010)

First author: Griffith, Olga Lobanova, Electronic Properties of Pentacene versus Triisopropylsilylethynyl-Substituted Pentacene: Environment-Dependent Effects of the Silyl Substituent,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 132, 580, (2010)

First author: Chattopadhyay, Swarup, Steric Titration of Arylthiolate Coordination Modes at Pseudotetrahedral Nickel(II) Centers,
INORGANIC CHEMISTRY, 49, 457, (2010)

First author: Mitoraj, Mariusz P., sigma-Donor and pi-Acceptor Properties of Phosphorus Ligands: An Insight from the Natural Orbitals for Chemical Valence,
INORGANIC CHEMISTRY, 49, 578, (2010)

First author: Horiuchi, Clay M., Adsorption and decomposition of gamma-butyrolactone on Pd(111) and Pt(111),
SURFACE SCIENCE, 604, 98, (2010)

First author: Herrmann, Carmen, Ghost transmission: How large basis sets can make electron transport calculations worse,
JOURNAL OF CHEMICAL PHYSICS, 132, 98, (2010)

First author: Munoz-Castro, Alvaro, Calculated Molecular Properties of Triangular Tribenzo and Perfluoro-Tribenzo Trimercuronin Macrocycles,
JOURNAL OF PHYSICAL CHEMISTRY A, 114, 666, (2010)

First author: Gueell, Mireia, Spin-state splittings of iron(II) complexes with trispyrazolyl ligands,
POLYHEDRON, 29, 84, (2010)

First author: Munoz-Castro, A., Relativistic electronic structure of cadmium(II) multidecker phthalocyanine compounds,
POLYHEDRON, 29, 451, (2010)

First author: Schreckenbach, Georg, Theoretical Actinide Molecular Science,
ACCOUNTS OF CHEMICAL RESEARCH, 43, 19, (2010)

First author: Qian, Meichun, Cluster-Assembled Materials: Toward Nanomaterials with Precise Control over Properties,
ACS NANO, 4, 235, (2010)

First author: Seth, Michael, CALCULATION OF MAGNETIC CIRCULAR DICHROISM SPECTRA WITH TIME-DEPENDENT DENSITY FUNCTIONAL THEORY,
ADVANCES IN INORGANIC CHEMISTRY: THEORETICAL AND COMPUTATIONAL INORGANIC CHEMISTRY, VOL 62, 62, 41, (2010)

First author: Scherer, Wolfgang, On the Nature of Agostic Interactions in Transition-Metal Amido Complexes,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 49, 2242, (2010)

First author: Villiers, Claude, An Isolated CO2 Adduct of a Nitrogen Base: Crystal and Electronic Structures,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 49, 3465, (2010)

First author: Cooper, Oliver J., A Monomeric Dilithio Methandiide with a Distorted trans-Planar Four-Coordinate Carbon,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 49, 5570, (2010)

First author: Lin, Tzu-Pin, A Mercury -> Antimony Interaction,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 49, 6357, (2010)

First author: Izarova, Natalya V., A Noble-Metalate Bowl: The Polyoxo-6-vanado(V)-7-palladate(II) [Pd7V6O24(OH)(2)](6-),
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 49, 7807, (2010)

First author: Hinderberger, Dariush, Probing How Counterion Structure and Dynamics Determine Polyelectrolyte Solutions Using EPR Spectroscopy,
APPLIED MAGNETIC RESONANCE, 37, 657, (2010)

First author: Zbiri, M., Molecular Modelling of Ground- and Excited-States Vibrations in Organic Conducting Devices: Hexakis(n-hexyloxy)triphenylene (HAT(6)) as Case Study,
AUSTRALIAN JOURNAL OF CHEMISTRY, 63, 388, (2010)

First author: Janjua, Muhammad Ramzan Saeed Ashraf, Tuning Second-Order Non-linear (NLO) Optical Response of Organoimido-Substituted Hexamolybdates through Halogens: Quantum Design of Novel Organic-Inorganic Hybrid NLO Materials,
AUSTRALIAN JOURNAL OF CHEMISTRY, 63, 836, (2010)

First author: Irfan, Ahmad, Designing of Disubstituted Derivatives of mer-Alq3: Quantum Theoretical Study,
AUSTRALIAN JOURNAL OF CHEMISTRY, 63, 1283, (2010)

First author: Carlsson, Hakan, Computational Modeling of the Mechanism of Urease,
BIOINORGANIC CHEMISTRY AND APPLICATIONS, 63, 1283, (2010)

First author: Valore, Adriana, Luminescent cyclometallated Ir(III) and Pt(II) complexes with beta-diketonate ligands as highly active second-order NLO chromophores,
CHEMICAL COMMUNICATIONS, 46, 2414, (2010)

First author: Wen, Shuhao, Ultra-low resistance at TTF-TCNQ organic interfaces,
CHEMICAL COMMUNICATIONS, 46, 5133, (2010)

First author: Jacobsen, Heiko, Shifting Paradigms: Electrostatic Interactions and Covalent Bonding,
CHEMISTRY-A EUROPEAN JOURNAL, 16, 976, (2010)

First author: Pan, Qing-Jiang, Binuclear Uranium(VI) Complexes with a “Pacman” Expanded Porphyrin: Computational Evidence for Highly Unusual Bis-Actinyl Structures,
CHEMISTRY-A EUROPEAN JOURNAL, 16, 2282, (2010)

First author: Osuna, Silvia, On the Mechanism of Action of Fullerene Derivatives in Superoxide Dismutation,
CHEMISTRY-A EUROPEAN JOURNAL, 16, 3207, (2010)

First author: Valore, Adriana, Cyclometalated Ir-III Complexes with Substituted 1,10-Phenanthrolines: A New Class of Efficient Cationic Organometallic Second-Order NLO Chromophores,
CHEMISTRY-A EUROPEAN JOURNAL, 16, 4814, (2010)

First author: Couzijn, Erik P. A., Gas-Phase Energetics of Reductive Elimination from a Palladium(II) N-Heterocyclic Carbene Complex,
CHEMISTRY-A EUROPEAN JOURNAL, 16, 5408, (2010)

First author: van Zeist, Willem-Jan, Comment on “The Interplay between Steric and Electronic Effects in S(N)2 Reactions”,
CHEMISTRY-A EUROPEAN JOURNAL, 16, 5538, (2010)

First author: Kim, Tae-Jin, Sterically Less-Hindered Half-Titanocene(IV) Phenoxides: Ancillary-Ligand Effect on Mono-, Bis-, and Tris(2-Alkyl-/arylphenoxy) Titanium(IV) Chloride Complexes,
CHEMISTRY-A EUROPEAN JOURNAL, 16, 5630, (2010)

First author: Salvi, Nicola, On the Dewar-Chatt-Duncanson Model for Catalytic Gold(I) Complexes,
CHEMISTRY-A EUROPEAN JOURNAL, 16, 7231, (2010)

First author: Ogino, Isao, A Zeolite-Supported Molecular Ruthenium Complex with eta(6)-C6H6 Ligands: Chemistry Elucidated by Using Spectroscopy and Density Functional Theory,
CHEMISTRY-A EUROPEAN JOURNAL, 16, 7427, (2010)

First author: Wang, Shu-Guang, Antibond Breaking-The Formation and Decomposition of He@Adamantane: Descriptions, Explanations, and Meaning of Concepts,
CHEMISTRY-A EUROPEAN JOURNAL, 16, 9107, (2010)

First author: Arnold, Polly L., Covalency in Ce-IV and U-IV Halide and N-Heterocyclic Carbene Bonds,
CHEMISTRY-A EUROPEAN JOURNAL, 16, 9623, (2010)

First author: Hopmann, Kathrin H., Spin Coupling in Roussin’s Red and Black Salts,
CHEMISTRY-A EUROPEAN JOURNAL, 16, 10397, (2010)

First author: Zhou, Binbin, Studies on the Reactivity of [Ge-9](4-) towards [Fe(cot)(CO)(3)]: Synthesis and Characterization of [Ge8Fe(CO)(3)](3-) and of the Anionic Organometallic Species [Fe(cot)(CO)(3)](-),
CHEMISTRY-A EUROPEAN JOURNAL, 16, 11145, (2010)

First author: Van, Nguyen, Oxidative Perhydroxylation of [closo-B12H12](2-) to the Stable Inorganic Cluster Redox System [B-12(OH)(12)](2-/.-): Experiment and Theory,
CHEMISTRY-A EUROPEAN JOURNAL, 16, 11242, (2010)

First author: Bollermann, Timo, Molecular Alloys: Experimental and Theoretical Investigations on the Substitution of Zinc by Cadmium and Mercury in the Homologous Series [Mo(M ‘ R)(12)] and [M(M ‘ R)(8)] (M = Pd, Pt; M ‘ = Zn, Cd, Hg),
CHEMISTRY-A EUROPEAN JOURNAL, 16, 13372, (2010)

First author: Petrie, Simon, Hydration Preferences for Mn4Ca Cluster Models of Photosystem II: Location of Potential Substrate-Water Binding Sites,
CHEMISTRY-A EUROPEAN JOURNAL, 16, 14026, (2010)

First author: Hobbs, Matthew G., Anionic N-Heterocyclic Carbenes with N,N ‘-Bis(fluoroaryl) and N,N ‘-Bis(perfluoroaryl) Substituents,
CHEMISTRY-A EUROPEAN JOURNAL, 16, 14520, (2010)

First author: Zlatar, Matija, Density Functional Theory for the Study of the Multimode Jahn-Teller Effect,
CHIMIA, 64, 161, (2010)

First author: Loginov, Dmitry A., THE FIRST METALLACARBORANE TRIPLE-DECKER COMPLEXES WITH A BRIDGING PENTAPHOSPHOLYL LIGAND,
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 75, 981, (2010)

First author: Dastychova, Lenka, THEORETICAL AND EXPERIMENTAL STUDIES OF IR AND NMR SPECTRA OF gem-2,2-DIAMINO-4,4,6,6-TETRAPHENOXY-1,3,5-cyclo-TRIAZA-lambda(5)-PHOSPH ORINE,
COLLECTION OF CZECHOSLOVAK CHEMICAL COMMUNICATIONS, 75, 1125, (2010)

First author: Zang, Hong-Ying, Inorganic-organic hybrid compounds based on the co-existence of different isomers or forms of polymolybdate,
CRYSTENGCOMM, 12, 3684, (2010)

First author: Cantalupo, Stefanie A., Three-coordinate late transition metal fluorinated alkoxide complexes,
DALTON TRANSACTIONS, 39, 374, (2010)

First author: Hiney, Rachel M., Using EPR to follow reversible dihydrogen addition to paramagnetic clusters of high hydride count: [Rh-6(PCy3)(6)H-12](+) and [Rh-6(PCy3)(6)H-14](+),
DALTON TRANSACTIONS, 39, 1726, (2010)

First author: Fankel, Stefan, Novel access to azaphosphiridine complexes and first applications using Bronsted acid-induced ring expansion reactions,
DALTON TRANSACTIONS, 39, 3472, (2010)

First author: Song, Ping, Theoretical study on the tetranuclear endohedral vanadyl carboxylates with guest-switchable redox properties and large polarizability,
DALTON TRANSACTIONS, 39, 3706, (2010)

First author: Cavigliasso, German, Activation and cleavage of the N-N bond in side-on bound [L2M-NN-ML2] (L = NH2, NMe2, (NPr2)-Pr-i, C5H5, C5Me4H) dinitrogen complexes of transition metals from groups 4 through 9,
DALTON TRANSACTIONS, 39, 4529, (2010)

First author: Sierra, Diego, Heterobimetallic Re=Pd complexes bridged by eta(1):eta(5)-Ph2PC5H4 ligand. Synthesis, electronic and crystal structure of (CO)(2)(PR3)(eta(5)-C5H4(PPh2)Re-P)over bardCl(2), R = Me and OMe,
DALTON TRANSACTIONS, 39, 6295, (2010)

First author: Tassell, Matthew J., Covalency in AnCp(4) (An = Th-Cm): a comparison of molecular orbital, natural population and atoms-in-molecules analyses,
DALTON TRANSACTIONS, 39, 6719, (2010)

First author: Wong, Allison W., Reactions of aromatic N-heterocycles with a lutetium benzyl complex supported by a ferrocene-diamide ligand,
DALTON TRANSACTIONS, 39, 6726, (2010)

First author: Pevny, Florian, How to elucidate and control the redox sequence in vinylbenzoate and vinylpyridine bridged diruthenium complexes,
DALTON TRANSACTIONS, 39, 8000, (2010)

First author: Zhang, Fu-Qiang, P6Mo18O73 heteropolyanion and its four-copper complex: theoretical and experimental investigation,
DALTON TRANSACTIONS, 39, 8256, (2010)

First author: Boulho, Cedric, The dehydrogenation of ammonia-borane catalysed by dicarbonylruthenacyclic(II) complexes,
DALTON TRANSACTIONS, 39, 8893, (2010)

First author: Kou, Hui-Zhong, Ferromagnetic coupling in oximato-bridged multi-decker Ni-II clusters,
DALTON TRANSACTIONS, 39, 9604, (2010)

First author: Durango-Garcia, Clara J., On the nature of the transition metal-main group metal bond: synthesis and theoretical calculations on iridium gallyl complexes,
DALTON TRANSACTIONS, 39, 10588, (2010)

First author: Roy, Sayak, Tricarbonylrhenium(I) complexes of highly symmetric hexaazatrinaphthylene ligands (HATN): structural, electrochemical and spectroscopic properties,
DALTON TRANSACTIONS, 39, 10937, (2010)

First author: Haghighi, Mohsen Golbon, Cyclometalated organoplatinum(II) complexes: first example of a monodentate benzo[h]quinolyl ligand and a complex with bridging bis(diphenylphosphino)ethane,
DALTON TRANSACTIONS, 39, 11396, (2010)

First author: McGlone, Thomas, Assembly of titanium embedded polyoxometalates with unprecedented structural features,
DALTON TRANSACTIONS, 39, 11599, (2010)

First author: Schoene, Dana, A Distorted Trigonal Antiprismatic Cationic Silicon Complex with Ureato Ligands: Syntheses, Crystal Structures and Solid State Si-29 NMR Properties,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 39, 461, (2010)

First author: Conradie, Jeanet, Electronic Structure of an Iron-Porphyrin-Nitrene Complex,
INORGANIC CHEMISTRY, 49, 243, (2010)

First author: Cox, Hazel, Recent advances in the visible and UV spectroscopy of metal dication complexes,
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 29, 555, (2010)

First author: Shang, Honghui, Linear scaling electronic structure calculations with numerical atomic basis set,
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 29, 665, (2010)

First author: Woebkenberg, Paul H., Ambipolar organic transistors and near-infrared phototransistors based on a solution-processable squarilium dye,
JOURNAL OF MATERIALS CHEMISTRY, 20, 3673, (2010)

First author: Fu, Yi, Bonding and electronic structures in W@Au(12)AE complexes (AE= NO+, CO, BF, CN-, or BO-): analogies among ligands isoelectronic to carbon monoxide,
JOURNAL OF MOLECULAR MODELING, 16, 9, (2010)

First author: Delgado-Jaime, Mario Ulises, Blueprint XAS: a Matlab-based toolbox for the fitting and analysis of XAS spectra,
JOURNAL OF SYNCHROTRON RADIATION, 17, 132, (2010)

First author: Wu, Guohua, The UV photofragmentation spectroscopy of the metal dication complex [Mn(pyridine)(4)](2+),
MOLECULAR PHYSICS, 108, 1199, (2010)

First author: Song, Ping, Theoretical investigation of electronic properties and redox properties for purely inorganic and aryloxide substituted Ti-containing POM derivatives,
MOLECULAR PHYSICS, 108, 1553, (2010)

First author: Chong, Delano P., Density functional theory study on the electron spectra of 1,4-benzoquinone vapour,
MOLECULAR PHYSICS, 108, 2459, (2010)

First author: Dunlap, Brett I., Variational fitting methods for electronic structure calculations,
MOLECULAR PHYSICS, 108, 3167, (2010)

First author: Rejmak, Pawel, Electronic view on ethene adsorption in Cu(I) exchanged zeolites,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 2321, (2010)

First author: Li, Ping, The capture of H-center dot and (OH)-O-center dot radicals by vitamin C and implications for the new source for the formation of the anion free radical,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 5256, (2010)

First author: Villaume, Sebastien, Near sulfur L-edge X-ray absorption spectra of methanethiol in isolation and adsorbed on a Au(111) surface: a theoretical study using the four-component static exchange approximation,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 5596, (2010)

First author: de Jong, Wibe A., Utilizing high performance computing for chemistry: parallel computational chemistry,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 6896, (2010)

First author: Wen, Shu-Hao, Revealing quantitative structure-activity relationships of transport properties in acene and acene derivative organic materials,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 9267, (2010)

First author: Gabriel, Margaret A., Metallofullerenes as fuel cell electrocatalysts: A theoretical investigation of adsorbates on C59Pt,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 9406, (2010)

First author: Huix-Rotllant, Miquel, Assessment of noncollinear spin-flip Tamm-Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 12811, (2010)

First author: Moens, Jan, A density functional theory study on ligand additive effects on redox potentials,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 13174, (2010)

First author: Schmierer, T., Femtosecond spectroscopy on the photochemistry of ortho-nitrotoluene,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 12, 15653, (2010)

First author: van Zeist, Willem-Jan, Halogen versus halide electronic structure,
SCIENCE CHINA-CHEMISTRY, 53, 210, (2010)

First author: Muller, Alfred J., Characterization and Oxidative Addition Reactions of Different Rhodium and Iridium Triazolato Complexes,
SOUTH AFRICAN JOURNAL OF CHEMISTRY-SUID-AFRIKAANSE TYDSKRIF VIR CHEMIE, 63, 11, (2010)

First author: Petz, Wolfgang, Carbodiphosphoranes and Related Ligands,
TRANSITION METAL COMPLEXES OF NEUTRAL ETA1-CARBON LIGANDS, 30, 49, (2010)

First author: Breunig, Hans J., Reactions of Distibanes with [Fe-2(CO)(9)]: Synthesis, Structure and DFT Calculations of [(Et2Sb)(4)Fe-4(CO)(14)], [(nPr(2)Sb)(4)Fe-3(CO)(10)], [{(Me3SiCH2)(2)Sb}(4)Fe-2(CO)(6)], and [2-(Me2NCH2)C6H4SbFe2(CO)(8)],
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 636, 1090, (2010)

First author: Belanzoni, P., Silylene Defect at the Dihydrogen Terminated (100) Si Surface,
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 14375, (2009)

First author: Di Santo, E., Activation of Ethane C-H and C-C Bonds by Gas Phase Th+ and U+: A Theoretical Study,
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 14699, (2009)

First author: Seip, Torleif A. T., Surfaces and Clusters of Mg(NH2)(2) Studied by Density Functional Theory Calculations,
JOURNAL OF PHYSICAL CHEMISTRY C, 113, 21648, (2009)

First author: Takahata, Yuji, Substituent effect in n-hexanes and n-hexatrienes based on core-electron binding energies calculated with density-functional theory,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 916, 119, (2009)

First author: Daviso, Eugenio, The electronic structure of the primary electron donor of reaction centers of purple bacteria at atomic resolution as observed by photo-CIDNP C-13 NMR,
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 106, 22281, (2009)

First author: Benito-Garagorri, David, Striking Differences between the Solution and Solid-State Reactivity of Iron PNP Pincer Complexes with Carbon Monoxide,
ORGANOMETALLICS, 28, 6902, (2009)

First author: Neugebauer, Johannes, Subsystem-Based Theoretical Spectroscopy of Biomolecules and Biomolecular Assemblies,
CHEMPHYSCHEM, 10, 3148, (2009)

First author: Mal, Sib Sankar, Wheel-Shaped Cu-20-Tungstophosphate [Cu20X(OH)(24)(H2O)(12)(P8W48O184)](25-) Ion (X = Cl, Br, I) and the Role of the Halide Guest,
INORGANIC CHEMISTRY, 48, 11636, (2009)

First author: Ramaswamy, Padmini, Synthesis, Structure, and Transformation Studies in a Family of Inorganic-Organic Hybrid Framework Structures Based on Indium,
INORGANIC CHEMISTRY, 48, 11697, (2009)

First author: Conradie, Jeanet, A computational study and fragment analysis of the back-bonding in Titanocenyl Complexes containing a five-member L,L ‘-cyclic ligand, L,L ‘ = O,O ‘; S,S ‘ or Se,Se ‘,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 915, 51, (2009)

First author: Zein, Samir, Density functional estimations of Heisenberg exchange constants in oligonuclear magnetic compounds: Assessment of density functional theory versus ab initio,
JOURNAL OF CHEMICAL PHYSICS, 131, 51, (2009)

First author: Harb, Mohammad K., Preparation and Characterization of Homologous Diiron Dithiolato, Diselenato, and Ditellurato Complexes: [FeFe]-Hydrogenase Models,
ORGANOMETALLICS, 28, 6666, (2009)

First author: van Rijt, Sabine H., Amide Linkage Isomerism As an Activity Switch for Organometallic Osmium and Ruthenium Anticancer Complexes,
JOURNAL OF MEDICINAL CHEMISTRY, 52, 7753, (2009)

First author: Osuna, Silvia, Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation,
CHEMPHYSCHEM, 10, 2955, (2009)

First author: Gomes, Clara S. B., Synthesis, Structure, and Photophysical Characterization of Blue-Green Luminescent Zinc Complexes Containing 2-Iminophenanthropyrrolyl Ligands,
INORGANIC CHEMISTRY, 48, 11176, (2009)

First author: Carofiglio, Tommaso, Melamine-Bridged Bis(porphyrin-Zn-II) Receptors: Molecular Recognition Properties,
JOURNAL OF ORGANIC CHEMISTRY, 74, 9034, (2009)

First author: Stoyanov, Stanislav R., Transition metal and nitrogen doped carbon nanostructures,
COORDINATION CHEMISTRY REVIEWS, 253, 2852, (2009)

First author: Vankova, Nina, NMR Chemical Shifts of Metal Centres in Polyoxometalates: Relativistic DFT Predictions,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 253, 5102, (2009)

First author: Vila-Nadal, Laia, Theoretical Analysis of the Possible Intermediates in the Formation of [W6O19](2-),
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 253, 5125, (2009)

First author: Carraro, Mauro, Optically Active Polyoxotungstates Bearing Chiral Organophosphonate Substituents,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 253, 5164, (2009)

First author: Janjua, Muhammad Ramzan Saeed Ashraf, A Quantum Mechanical Study of the Second-Order Nonlinear Optical Properties of Aryldiazenido-Substituted Hexamolybdates: A Surprising Charge Transfer,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 253, 5181, (2009)

First author: Gotz, Andreas W., Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 3161, (2009)

First author: Kolesnikov, V. I., Adsorption of heteropolyphosphates of alkaline metals on iron surface,
JOURNAL OF FRICTION AND WEAR, 30, 404, (2009)

First author: Casida, Mark E., Time-dependent density-functional theory for molecules and molecular solids Preface,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 914, 1, (2009)

First author: Casida, Mark E., Time-dependent density-functional theory for molecules and molecular solids,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 914, 3, (2009)

First author: Ipatov, Andrei, Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 914, 60, (2009)

First author: De Angelis, Filippo, Spectroscopic properties of cyclometallated iridium complexes by TDDFT,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 914, 74, (2009)

First author: He, Jiangang, Stabilities of 3d transition-metal doped Si-14 clusters,
CHEMICAL PHYSICS LETTERS, 483, 30, (2009)

First author: de Oteyza, Dimas G., Customized Electronic Coupling in Self-Assembled Donor-Acceptor Nanostructures,
ADVANCED FUNCTIONAL MATERIALS, 19, 3567, (2009)

First author: Cerofolini, G. F., Counterintuitive assignment of the lines observed by x-ray photoelectron spectroscopy at the hydrogen-terminated (100) surface of silicon,
JOURNAL OF PHYSICS D-APPLIED PHYSICS, 42, 3567, (2009)

First author: Mitoraj, Mariusz P., On the Origin of the Trans-Influence in Square Planar d(8)-Complexes: A Theoretical Study,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109, 3379, (2009)

First author: Hedegard, Erik D., Partial charges as reactivity descriptors for nitrido complexes,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 913, 1, (2009)

First author: Liu, Chun-Guang, Second-Order Nonlinear Optical Properties of Transition-Metal-Trisubstituted Polyoxometalate-Diphosphate Complexes: A Donor-Conjugated Bridge-Acceptor Paradigm for Totally Inorganic Nonlinear Optical Materials,
JOURNAL OF PHYSICAL CHEMISTRY C, 113, 19672, (2009)

First author: Cadenbach, Thomas, Molecular Alloys, Linking Organometallics with Intermetallic Hume-Rothery Phases: The Highly Coordinated Transition Metal Compounds [M(ZnR)(n)] (n >= 8) Containing Organo-Zinc Ligands,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 16063, (2009)

First author: Spinney, Heather A., Triple-Bond Reactivity of an AsP Complex Intermediate: Synthesis Stemming from Molecular Arsenic, As-4,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 16233, (2009)

First author: Sun, Mengtao, Near- and Deep-Ultraviolet Resonance Raman Spectroscopy of Pyrazine-Al-4 Complex and Al-3-Pyrazine-Al-3 Junction,
JOURNAL OF PHYSICAL CHEMISTRY C, 113, 19328, (2009)

First author: Smith, Sarah J., Structural and Catalytic Characterization of a Heterovalent Mn(II)Mn(III) Complex That Mimics Purple Acid Phosphatases,
INORGANIC CHEMISTRY, 48, 10036, (2009)

First author: Blum, Volker, Ab initio molecular simulations with numeric atom-centered orbitals,
COMPUTER PHYSICS COMMUNICATIONS, 180, 2175, (2009)

First author: Caramori, Giovanni F., The Effects of N-Heterocyclic Ligands on the Nature of the Ru-(NO) Bond in Ruthenium Tetraammine Nitrosyl Complexes,
CROATICA CHEMICA ACTA, 82, 219, (2009)

First author: Kjelstrup-Hansen, Jakob, Charge transport in oligo phenylene and phenylene-thiophene nanofibers,
ORGANIC ELECTRONICS, 10, 1228, (2009)

First author: Poltev, Valery I., DFT study of minimal fragments of nucleic acid single chain for explication of sequence dependence of DNA duplex conformation,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 912, 53, (2009)

First author: Poleshchuk, O. Kh., Study of a surface of the potential energy for processes of alkanes free-radical iodination by B3LYP/DGDZVP method,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 912, 67, (2009)

First author: Ducati, Lucas C., Molecules with All Triple Bonds: OCBBCO, N2BBN2, and [OBBBBO](2-),
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 11693, (2009)

First author: Cossairt, Brandi M., Properties and Reactivity Patterns of AsP3: An Experimental and Computational Study of Group 15 Elemental Molecules,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 15501, (2009)

First author: Palusiak, Marcin, Unusual electron density topology and intramolecular steric pi-pi interaction in 1,3,5,7-cyclooctatetraene,
CHEMICAL PHYSICS LETTERS, 481, 34, (2009)

First author: Curley, John J., A Terminal Molybdenum Arsenide Complex Synthesized from Yellow Arsenic,
INORGANIC CHEMISTRY, 48, 9599, (2009)

First author: Donzello, Maria Pia, Tetrakis(thiadiazole)porphyraziries. 6. Spectroelectrochemical and Density Functional Theory Studies of the Anions [TTDPzM](n-) (n=1-4; M = Zn-II, Mg-II(H2O), Cu-II, 2H(I)),
INORGANIC CHEMISTRY, 48, 9890, (2009)

First author: Irfan, Ahmad, Push-pull effect on the charge transfer, and tuning of emitting color for disubstituted derivatives of mer-Alq3,
CHEMICAL PHYSICS, 364, 39, (2009)

First author: Hattori, Tatsuya, The structure of monomeric and dimeric uranyl adsorption complexes on gibbsite: A combined DFT and EXAFS study,
GEOCHIMICA ET COSMOCHIMICA ACTA, 73, 5975, (2009)

First author: Roos, Goedele, Enzymatic Catalysis: The Emerging Role of Conceptual Density Functional Theory,
JOURNAL OF PHYSICAL CHEMISTRY B, 113, 13465, (2009)

First author: Aikens, Christine M., Effects of Core Distances, Solvent, Ligand, and Level of Theory on the TDDFT Optical Absorption Spectrum of the Thiolate-Protected Au-25 Nanoparticle,
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 10811, (2009)

First author: Zhang, Yi-Quan, Magnetic Anisotropy in a Family of Experimentally Synthesized and Theoretically Modeled M-6 ‘ M-8(CN24) Systems,
CHEMPHYSCHEM, 10, 2496, (2009)

First author: Hopmann, Kathrin H., Density Functional Theory Calculations on Mossbauer Parameters of Nonheme Iron Nitrosyls,
INORGANIC CHEMISTRY, 48, 9155, (2009)

First author: Bart, Suzanne C., A New Tripodal Ligand System with Steric and Electronic Modularity for Uranium Coordination Chemistry,
INORGANIC CHEMISTRY, 48, 9419, (2009)

First author: Bugarcic, Tijana, Ruthenium(II) Arene Anticancer Complexes with Redox-Active Diamine Ligands,
INORGANIC CHEMISTRY, 48, 9444, (2009)

First author: Miro, Pere, Towards a computational treatment of polyoxometalates in solution using QM methods and explicit solvent molecules,
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 1296, (2009)

First author: Amati, Mario, Bis(cyclopentadienyl)dihydrido Mo and W complexes as Lewis bases – A computational study about their adducts with BX3 (X = F, Cl) and Al(CH3)(3),
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 1406, (2009)

First author: Wren, John E. C., Neptunium(VII) in high-ionic-strength alkaline solutions – [NpO2(OH)(4)](1-) or [NpO4(OH)(2)](3-)?,
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 1436, (2009)

First author: Goedecke, Catharina, The Dewar-Chatt-Duncanson model reversed – Bonding analysis of group-10 complexes [(PMe3)(2)M-EX3] (M = Ni, Pd, Pt; E = B, Al, Ga, In, Tl; X = H, F, Cl, Br, I),
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 1470, (2009)

First author: Sutrisno, Andre, Experimental and theoretical investigations of selenium nuclear magnetic shielding tensors in Se-N heterocycles,
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 1546, (2009)

First author: Petz, Wolfgang, Carbodiphosphorane C(PPh3)(2) as a Single and Twofold Lewis Base with Boranes: Synthesis, Crystal Structures and Theoretical Studies on [H3B{C(PPh3)(2)}] and [{(mu-H)H4B2}{C(PPh3)(2)}](+),
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 87, 4507, (2009)

First author: Muniz, Jesus, Theoretical study on the series of [Au3Cl3M2] complexes, with M = Li, Na, K, Rb, Cs,
JOURNAL OF MOLECULAR MODELING, 15, 1165, (2009)

First author: Courcot, Blandine, Structural and Vibrational Study of [Mo7O24](6-) and [W7O24](6-),
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 10540, (2009)

First author: Gabuda, S. P., Supramolecular interactions and structural transformations in the metal-organic sorbent-acetone nanoreactor system,
JOURNAL OF STRUCTURAL CHEMISTRY, 50, 887, (2009)

First author: Shaw, Michael J., Consequences of the Protonation of the 19-Electron Anion [Co(eta(5)-C5H5)(1,5-C8H12)(-),
ORGANOMETALLICS, 28, 5349, (2009)

First author: Bordoni, Silvia, Ligand Control in Multihaptotropic O-Indenyl Rhenium Systems. Experimental and Theoretical Study,
ORGANOMETALLICS, 28, 5382, (2009)

First author: Sriskandakumar, Thamayanthy, Influence of Oxygenation on the Reactivity of Ruthenium-Thiolato Bonds in Arene Anticancer Complexes: Insights from XAS and DFT,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 13355, (2009)

First author: Richterova, V., New results in the ammonolysis of hexafluoro-cyclo-triphosphazene: Crystal structure of P3N3F5-NH-P3N3F4NH2,
POLYHEDRON, 28, 3078, (2009)

First author: Kim, Tae-Jin, Half-Metallocene Titanium(IV) Phenyl Phenoxide for High Temperature Olefin Polymerization: Ortho-Substituent Effect at Ancillary o-Phenoxy Ligand for Enhanced Catalytic Performance,
MACROMOLECULES, 42, 6932, (2009)

First author: Manzur, Jorge, Mononuclear and Polynuclear Copper(II) Complexes Derived from Pyridylalkylaminomethylphenol Polypodal Ligands,
INORGANIC CHEMISTRY, 48, 8845, (2009)

First author: Vannucci, Aaron K., New Insights into Solvolysis and Reorganization Energy from Gas-Phase, Electrochemical, and Theoretical Studies of Oxo-Tp*Mo-V Molecules,
INORGANIC CHEMISTRY, 48, 8856, (2009)

First author: Kepenekian, Mikael, What zeroth-order Hamiltonian for CASPT2 adiabatic energetics of Fe(II)N-6 architectures?,
JOURNAL OF CHEMICAL PHYSICS, 131, 8856, (2009)

First author: Constantinescu, Dana, Application of COSMO-RS Type Models to the Prediction of Excess Enthalpies,
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 48, 8710, (2009)

First author: Smolentsev, Grigory, X-ray Emission Spectroscopy To Study Ligand Valence Orbitals in Mn Coordination Complexes,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 13161, (2009)

First author: Rajapakshe, Asha, Insights into the nature of Mo(V) species in solution: Modeling catalytic cycles for molybdenum enzymes,
INORGANICA CHIMICA ACTA, 362, 4603, (2009)

First author: van Faassen, Meta, Atoms in boxes: From confined atoms to electron-atom scattering,
JOURNAL OF CHEMICAL PHYSICS, 131, 4603, (2009)

First author: Wang, Nan, Drastically enhanced visible-light photocatalytic degradation of colorless aromatic pollutants over TiO2 via a charge-transfer-complex path: A correlation between chemical structure and degradation rate of the pollutants,
JOURNAL OF CATALYSIS, 266, 199, (2009)

First author: Dutta, Sudipta, Understanding Peierls distortion in one-dimensional infinite V-chain and V-Bz multi-decker complex,
CHEMICAL PHYSICS LETTERS, 479, 133, (2009)

First author: Liu, Chun-Guang, Second-Order Nonlinear Optical Properties of Trisubstituted Keggin and Wells-Dawson Polyoxometalates: Density Functional Theory Investigation of the Inorganic Donor-Conjugated Bridge-Acceptor Structure,
INORGANIC CHEMISTRY, 48, 8115, (2009)

First author: Teets, Thomas S., Three-Coordinate, Phosphine-Ligated Azadipyrromethene Complexes of Univalent Group 11 Metals,
INORGANIC CHEMISTRY, 48, 8134, (2009)

First author: Hartl, Frantisek, Soluble Redox-Active Polymetallic Chains [{Ru-0(CO)(L)(bpy)}(m)](n) (bpy=2,2 ‘-bipyridine, L = PrCN, Cl-; m=0,-1): Electrosynthesis and Characterization,
INORGANIC CHEMISTRY, 48, 8233, (2009)

First author: Rayon, Victor M., Cyanide complexes of Ti(IV): A computational study,
JOURNAL OF CHEMICAL PHYSICS, 131, 8233, (2009)

First author: Swart, Marcel, A new all-round density functional based on spin states and S(N)2 barriers,
JOURNAL OF CHEMICAL PHYSICS, 131, 8233, (2009)

First author: Perez-Peralta, Nancy, Bonding of Xenon Hydrides,
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 9700, (2009)

First author: Weng, Shou-Zheng, Diazapentacene Derivatives as Thin-Film Transistor Materials: Morphology Control in Realizing High-Field-Effect Mobility,
ACS APPLIED MATERIALS & INTERFACES, 1, 2071, (2009)

First author: Sulway, Scott A., Alkali Metal Complexes of Silyl-Substituted ansa-(Tris)allyl Ligands: Metal-, Co-Ligand- and Substituent-Dependent Stereochemistry,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 1, 4157, (2009)

First author: Fu, Qiang, Exploring at nanoscale from first principles,
FRONTIERS OF PHYSICS IN CHINA, 4, 256, (2009)

First author: Palusiak, Marcin, pi-Electronic Communication Through Mono and Multinuclear Gold(I) Complexes,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109, 2507, (2009)

First author: Pantazis, Dimitrios A., All-Electron Scalar Relativistic Basis Sets for the Lanthanides,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 2229, (2009)

First author: Sun, Zhong-Ming, Diversity of Functionalized Germanium Zintl Clusters: Syntheses and Theoretical Studies of [Ge9PdPPh3](3-) and [Ni@(Ge9PdPPh3)](2-),
JOURNAL OF CLUSTER SCIENCE, 20, 601, (2009)

First author: Roy, Sudeshna, Platinum(II) compounds with chelating ligands based on pyridine and pyrimidine: Synthesis, characterizations, DFT calculations, cytotoxic assays and binding to a DNA model base,
JOURNAL OF INORGANIC BIOCHEMISTRY, 103, 1278, (2009)

First author: Shaik, Sason, Charge-shift bonding and its manifestations in chemistry,
NATURE CHEMISTRY, 1, 443, (2009)

First author: Li, An, Synthesis of cyanated tetracenes as the organic semiconductors,
ORGANIC ELECTRONICS, 10, 1054, (2009)

First author: Neugebauer, Johannes, On the calculation of general response properties in subsystem density functional theory,
JOURNAL OF CHEMICAL PHYSICS, 131, 1054, (2009)

First author: Witlicki, Edward H., Determination of Binding Strengths of a Host-Guest Complex Using Resonance Raman Scattering,
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 9450, (2009)

First author: Scuppa, Stefano, Nonlinear Absorption Properties and Excited State Dynamics of Ferrocene,
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 9286, (2009)

First author: Alemayehu, Abraham B., Copper Corroles Are Inherently Saddled,
INORGANIC CHEMISTRY, 48, 7794, (2009)

First author: Grobbelaar, Ebeth, Investigation of the electron density of iridium(I) Vaska-type complexes using DFT calculations and structural results: Structure of trans-carbonyl-chloro-bis(tricyclohexylphosphine)-iridium(I),
INORGANICA CHIMICA ACTA, 362, 3949, (2009)

First author: Zhu, Yu-Lan, Theoretical investigation of electronic structures and excitation energies of hexaphyrin and its group 11 transition metal (III) complexes,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 694, 3012, (2009)

First author: Kachmar, Ali, Conformational Changes in a Flexible, Encapsulated Dicarboxylate: Evidence from Density Functional Theory Simulations,
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 9075, (2009)

First author: Hu, Shao-Wen, Theoretical Mechanism Study of UF6 Hydrolysis in the Gas Phase (II),
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 9243, (2009)

First author: Pilzak, Gregor S., Radical Cations of All-Trans Oligodiacetylenes: Optical Absorption and Reactivity toward Nucleophiles,
JOURNAL OF PHYSICAL CHEMISTRY B, 113, 11095, (2009)

First author: Krupicka, Martin, Hybrid Quantum Mechanical/Molecular Mechanical Investigation of the beta-1,4-Galactosyltransferase-I Mechanism,
JOURNAL OF PHYSICAL CHEMISTRY B, 113, 11314, (2009)

First author: Salman, Seyhan, Electronic Structure and Charge-Transport Parameters of Functionalized Tetracene Crystals: Impact of Partial Fluorination and Alkyl or Alkoxy Derivatization,
CHEMISTRY OF MATERIALS, 21, 3593, (2009)

First author: Poater, Albert, Oxidation of Copper(I) Hexaaza Macrocyclic Dinuclear Complexes,
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 9030, (2009)

First author: Curley, John J., Synthesis and Reversible Reductive Coupling of Cationic, Dinitrogen-Derived Diazoalkane Complexes,
INORGANIC CHEMISTRY, 48, 7181, (2009)

First author: Chong, Delano P., Theoretical study of the electronic spectra of s-triazine vapour,
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 1148, (2009)

First author: Farah, Sara, The coordination of azepine to transition-metal complexes: A DFT analysis,
INORGANICA CHIMICA ACTA, 362, 3541, (2009)

First author: Harris, Travis V., Electronic structural investigations of ruthenium compounds and anticancer prodrugs,
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, 14, 891, (2009)

First author: Filippi, Claudia, Absorption Spectrum of the Green Fluorescent Protein Chromophore: A Difficult Case for ab Initio Methods?,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 2074, (2009)

First author: Si, Yanling, THE INVESTIGATION ON ELECTRONIC PROPERTIES AND STABILITY OF POLYOXOMETALATES FUNCTIONALIZED BY ORGANOMETALLIC TITANIUM [CpTi center dot SiW9V3O40](4-) BY DENSITY FUNCTIONAL THEORY,
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 8, 773, (2009)

First author: Liu, K., Combining relativistic quantum-chemistry theories and electron-momentum spectroscopy to study valence-electron structures of molecules,
PHYSICAL REVIEW A, 80, 773, (2009)

First author: Zlatar, Matija, Density functional theory study of the Jahn-Teller effect in cobaltocene,
PURE AND APPLIED CHEMISTRY, 81, 1397, (2009)

First author: Fang, Hua, Density functional study on rare gas-noble metal closed-shell interaction in XeMX (M = Au, Ag, Cu; X = F, Cl, Br) systems,
THEORETICAL CHEMISTRY ACCOUNTS, 123, 443, (2009)

First author: Hopmann, Kathrin H., Broken-Symmetry DFT Spin Densities of Iron Nitrosyls, Including Roussin’s Red and Black Salts: Striking Differences between Pure and Hybrid Functionals,
JOURNAL OF PHYSICAL CHEMISTRY B, 113, 10540, (2009)

First author: Carver, Colin T., Reaction of Group III Biheterocyclic Complexes,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 10269, (2009)

First author: Babgi, Bandar, Length-Dependent Convergence and Saturation Behavior of Electrochemical, Linear Optical, Quadratic Nonlinear Optical, and Cubic Nonlinear Optical Properties of Dipolar Alkynylruthenium Complexes with Oligo(phenyleneethynylene) Bridges,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 10293, (2009)

First author: Alexson, Dimitri A., Metal-adsorbate hybridized electronic states and their impact on surface enhanced Raman scattering,
CHEMICAL PHYSICS LETTERS, 477, 144, (2009)

First author: Foerster, Dietrich, On the Kohn-Sham density response in a localized basis set,
JOURNAL OF CHEMICAL PHYSICS, 131, 144, (2009)

First author: Ganesan, Aravindhan, Intramolecular interactions of L-phenylalanine revealed by inner shell chemical shift,
JOURNAL OF CHEMICAL PHYSICS, 131, 144, (2009)

First author: Smalo, Hans S., Nonmetallic electronegativity equalization and point-dipole interaction model including exchange interactions for molecular dipole moments and polarizabilities,
JOURNAL OF CHEMICAL PHYSICS, 131, 144, (2009)

First author: Mandal, Tarun K., Degenerate Intermolecular and Intramolecular Proton-Transfer Reactions: Electronic Structure of the Transition States,
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 8147, (2009)

First author: Dalton, Gulliver T., Organometallic Complexes for Nonlinear Optics. 42.(1) Syntheses, Linear, and Nonlinear Optical Properties of Ligated Metal-Functionalized Oligo(p-phenyleneethynylene)s,
INORGANIC CHEMISTRY, 48, 6534, (2009)

First author: Kachmar, Ali, Dynamic Properties of a Hexadecamolybdenum Wheel: Studies in Solution and Density Functional Theory Calculations,
INORGANIC CHEMISTRY, 48, 6852, (2009)

First author: Uray, Georg, Bisquinolones as chiral fluorophores – A combined experimental and computational study of absorption and emission characteristics,
JOURNAL OF MOLECULAR STRUCTURE, 929, 85, (2009)

First author: Dec, Steven F., Clathrate Hydrate Formation: Dependence on Aqueous Hydration Number,
JOURNAL OF PHYSICAL CHEMISTRY C, 113, 12355, (2009)

First author: Volkov, Anatoliy, On the Basis-Set Dependence of Local and Integrated Electron Density Properties: Application of a New Computer Program for Quantum-Chemical Density Analysis,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 30, 1379, (2009)

First author: Rodriguez, Juan I., Virial theorem in the Kohn-Sham density-functional theory formalism: Accurate calculation of the atomic quantum theory of atoms in molecules energies,
JOURNAL OF CHEMICAL PHYSICS, 131, 1379, (2009)

First author: Srebro, Monika, Role of Ancillary Ligands in a Description of Copper(I)-Bis(trimethylsilyl)acetylene bonding. A Theoretical Study,
ORGANOMETALLICS, 28, 3650, (2009)

First author: Di Santo, Emanuela, Methane C-H Bond Activation by Gas-Phase Th+ and U+: Reaction Mechanisms and Bonding Analysis,
ORGANOMETALLICS, 28, 3716, (2009)

First author: Mitoraj, Mariusz P., On the Nature of the Agostic Bond between Metal Centers and beta-Hydrogen Atoms in Alkyl Complexes. An Analysis Based on the Extended Transition State Method and the Natural Orbitals for Chemical Valence Scheme (ETS-NOCV),
ORGANOMETALLICS, 28, 3727, (2009)

First author: Tiznado, William, Designing 3-D Molecular Stars,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 9426, (2009)

First author: Valencia, Ramon, Electronic Structures of Scandium Oxide Endohedral Metallofullerenes, Sc-4(mu(3)-O)(n)@l(h)-C-80 (n=2, 3),
INORGANIC CHEMISTRY, 48, 5957, (2009)

First author: Wen, Shu-Hao, First-Principles Investigation of Anistropic Hole Mobilities in Organic Semiconductors,
JOURNAL OF PHYSICAL CHEMISTRY B, 113, 8813, (2009)

First author: Pye, Cory C., An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package – Part II. COSMO for real solvents(1),
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 790, (2009)

First author: de Jong, G. Theodoor, Bond activation by group-11 transition-metal cations(1),
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 806, (2009)

First author: Bryce, David L., Relativistic hybrid density functional calculations of indirect nuclear spin-spin coupling tensors – Comparison with experiment for diatomic alkali metal halides(1,2),
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 927, (2009)

First author: Jacobsen, Heiko, Localized-orbital locator (LOL) profiles of transition-metal hydride and dihydrogen complexes(1,2),
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 965, (2009)

First author: Rosa, Angela, A time-dependent density functional theory (TDDFT) interpretation of the optical spectra of zinc phthalocyanine pi-cation and pi-anion radicals(1),
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 994, (2009)

First author: Srebro, Monika, Binding of polar monomers in the complexes with organometallic ethylene polymerization catalysts – Natural orbitals for chemical valence and energy decomposition analysis,
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 1039, (2009)

First author: Ogini, Francis O., An investigation of (C5H5)Fe(C5H4-C(OBF3)-CH3)(1,2),
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 1055, (2009)

First author: Acosta-Silva, Carles, Hetero-Diels-Alder reactions involving Fe(CO)(3)-coordinated dienal and formyltrimethylenemethane catalyzed by Lewis acids – A theoretical study(1),
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 87, 1074, (2009)

First author: Casella, Girolamo, Karplus-Type Dependence of Vicinal Sn-119-C-13 and Sn-119-H-1 Spin-Spin Couplings in Organotin(IV) Derivatives: A DFT Study,
EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 87, 3526, (2009)

First author: Kuhn, Annemarie, Isomer distribution and structure of (2,2 ‘-biphenyldiolato)bis(beta-diketonato)titanium(IV) complexes: A single crystal X-ray, solution NMR and computational study,
INORGANICA CHIMICA ACTA, 362, 3088, (2009)

First author: Piro, Nicholas A., An Unusual P-P Double Bond Formed via Phospha-Wittig Transformation of a Terminal PO Complex,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 8764, (2009)

First author: Das, Atanu Kumar, A Five-Center Redox System: Molecular Coupling of Two Noninnocent Imino-o-benzoquinonato-Ruthenium Functions through a pi Acceptor Bridge,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 8895, (2009)

First author: Braunschweig, Holger, Borylene-Based Direct Functionalization of Organic Substrates: Synthesis, Characterization, and Photophysical Properties of Novel pi-Conjugated Borirenes,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 8989, (2009)

First author: Malakhova, I. V., On the nature of radicals formed in methanol catalytic oxidation,
KINETICS AND CATALYSIS, 50, 583, (2009)

First author: Chen, Fang-Fang, Electronic Structure of the Azide Group in 3 ‘-Azido-3 ‘-deoxythymidine (AZT) Compared to Small Azide Compounds,
MOLECULES, 14, 2656, (2009)

First author: Zalis, Stanislav, Evidence for the dimer-of-(mixed-valent dimers) configuration in tetranuclear {(mu(4)-TCNX)[Ru(NH3)(5)](4)}(8+), TCNX = TCNE and TCNQ, from DFT calculations,
MONATSHEFTE FUR CHEMIE, 140, 765, (2009)

First author: Trueba, A., Pseudo-Jahn-Teller instability in the axial Fe+ center in KTaO3,
PHYSICAL REVIEW B, 80, 765, (2009)

First author: Ramirez-Tagle, Rodrigo, Pyridine as axial ligand on the [Mo6Cl8](4+) core switches off luminescence,
CHEMICAL PHYSICS LETTERS, 475, 232, (2009)

First author: Santi, Saverio, Mixed Valence Properties in Ferrocenyl-Based Bimetallic FeCp-Indenyl-MLn Complexes: Effect of the MLn Group,
ORGANOMETALLICS, 28, 3319, (2009)

First author: Cimpoesu, Fanica, The DFT rationalization of exchange and anisotropy in one-dimensional d-p magnets: The [Mn-III(porphyrin)][TCNE] case study,
POLYHEDRON, 28, 2039, (2009)

First author: Schoenebeck, Franziska, Reactivity and Regioselectivity in 1,3-Dipolar Cycloadditions of Azides to Strained Alkynes and Alkenes: A Computational Study,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 8121, (2009)

First author: He, Jiangang, Dipole polarizabilities of trimetallic nitride endohedral fullerenes M3N@C-2n (M = Sc and Y; 2n=68-98),
CHEMICAL PHYSICS LETTERS, 475, 73, (2009)

First author: Daku, Latevi Max Lawson, Density-Functional Theory Study of the Stereochemistry of Chloroiron(III) and Chloromanganese(III) Complexes of a Bridled Chiroporphyrin,
INORGANIC CHEMISTRY, 48, 5164, (2009)

First author: Volpe, Manuel, Binuclear Cobalt Complexes of Schiff-Base Calixpyrroles and Their Roles in the Catalytic Reduction of Dioxygen,
INORGANIC CHEMISTRY, 48, 5195, (2009)

First author: Srebro, Monika, Theoretical Analysis of Bonding in N-Heterocyclic Carbene-Rhodium Complexes,
INORGANIC CHEMISTRY, 48, 5361, (2009)

First author: Laurencin, Danielle, Experimental and Computational Study of the Framework Fluxionality of Organometallic Derivatives of Polyoxometalates: Analysis of the Effect of the Metal and of the Solvent,
ORGANOMETALLICS, 28, 3140, (2009)

First author: Munoz-Castro, A., Electronic structure, molecular properties and electronic currents of the luminescent [Au-3(CH3N=COCH3)(3)] cluster,
CHEMICAL PHYSICS LETTERS, 474, 290, (2009)

First author: Yang, Chuan-Lu, Investigation of (5,0) carbon nanotube-like boron structures using density functional theory,
CHEMICAL PHYSICS LETTERS, 474, 311, (2009)

First author: Carrier, Marion, Photocatalytic Degradation of Diuron: Experimental Analyses and Simulation of HO degrees Radical Attacks by Density Functional Theory Calculations,
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 6365, (2009)

First author: Liu, Z., Chemical Bonding in Silicon-Carbene Complexes,
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 6410, (2009)

First author: Zhuang, Jia, A Quantum Chemical Study of the Structure, Bonding Characteristics and Nonlinear Optical Properties of Aryloxido and Salicylaldehydo Derivatives of [XW5O18](3-) (X = Zr or Ti),
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 113, 2529, (2009)

First author: Hoggan, Philip E., Suitable Basis Sets for Accurate NMR Chemical Shift Calculations: an Application to in vivo Studies of Benzothiazole Metabolites,
INTERDISCIPLINARY SCIENCES-COMPUTATIONAL LIFE SCIENCES, 1, 99, (2009)

First author: Si, Yan-Ling, Theoretical Studies on Redox Properties, Protonation Sites, and Electronic Spectrum of a New Type of Polyoxometalate [Ti12Nb6O44](10-) by DFT,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109, 1560, (2009)

First author: Gomez-Jeria, Juan S., Minimal Molecular Models for the Study of Nanostructures,
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6, 1361, (2009)

First author: Garcia-Lastra, J. M., Color shift in Al2O3 center dot xCr(2)O(3) solid solutions and the electroneutrality principle,
PHYSICAL REVIEW B, 79, 1361, (2009)

First author: Mealli, Carlo, An overview of the electronic structure in trigonal bipyramidal clusters of main elements or mixed with transition metals,
THEORETICAL CHEMISTRY ACCOUNTS, 123, 365, (2009)

First author: Jones, Travis E., The irreducible bundle: Further structure in the kinetic energy distribution,
JOURNAL OF CHEMICAL PHYSICS, 130, 365, (2009)

First author: Mazalova, V. L., Small Copper Clusters in Ar Shells: A Study of Local Structure,
JOURNAL OF PHYSICAL CHEMISTRY C, 113, 9086, (2009)

First author: Marce, Patricia, Rhodium-Catalyzed Intermolecular Hydroiminoacylation of Alkenes: Comparison of Neutral and Cationic Catalytic Systems,
ORGANOMETALLICS, 28, 2976, (2009)

First author: Norambuena, Ester, Comparative evaluation of the acceptor properties of quinone derivatized polypyridinic ligands,
CHEMICAL PHYSICS, 359, 92, (2009)

First author: Muniz, Jesus, Theoretical study of Au(I)-Ag(I) metallophilic attractions and luminescence of [Au-2(carb)(2)Ag(mu-3,5-Ph(2)pz)] (with Ph = phenyl, pz = pyrazolate) and [Au(im)CH3(pz)Ag-2(mu-3,5-H(2)pz)(2)] (with im = imidazole) complexes,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 901, 232, (2009)

First author: Cerofolini, G. F., How silylene defects at (100) Si surfaces can account for the anomalous features observed via x-ray photoelectron spectroscopy,
JOURNAL OF CHEMICAL PHYSICS, 130, 232, (2009)

First author: Vorontsov, Ivan I., Capturing and Analyzing the Excited-State Structure of a Cu(I) Phenanthroline Complex by Time-Resolved Diffraction and Theoretical Calculations,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 6566, (2009)

First author: Mayer, A., A charge-dipole interaction model for the frequency-dependent polarizability of silver clusters,
NANOTECHNOLOGY, 20, 6566, (2009)

First author: Siebert, Walter, Synthesis of mu-Diborolyl Triple-Decker Complexes by Electrophilic Stacking. Similar Bonding Properties of Anions [CpCo(1,3-C3B2H5)](-) and Cp- toward Transition Metals,
ORGANOMETALLICS, 28, 2707, (2009)

First author: Zhu, Hongjuan, Probing the Influence of Trans and Leaving Ligands on the Ability of Square-Planar Platinum(II) Complexes to Activate Methane. A Theoretical Study,
ORGANOMETALLICS, 28, 2773, (2009)

First author: Shu Xin, Theoretical Study on Electronic Properties and Stability of [Mo6O19](2-) and Tungsten Substituted Complexes Bearing Lindqvist Structure,
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 30, 1014, (2009)

First author: Smolentsev, G., Local structure of reaction intermediates probed by time-resolved x-ray absorption near edge structure spectroscopy,
JOURNAL OF CHEMICAL PHYSICS, 130, 1014, (2009)

First author: Bonin, L., Thermodynamics and Structure of Actinide(IV) Complexes with Nitrilotriacetic Acid,
INORGANIC CHEMISTRY, 48, 3943, (2009)

First author: Bertini, Federica, Phosphinidene Addition to Conjugated Allenes,
ADVANCED SYNTHESIS & CATALYSIS, 351, 1132, (2009)

First author: Dai, Limei, Two Novel One-Dimensional alpha-Keggin-Based Coordination Polymers with Argentophilic {Ag-3}(3+)/{Ag-4}(4+) Clusters,
CRYSTAL GROWTH & DESIGN, 9, 2110, (2009)

First author: Esposito, Oriana, Carbon-Silicon Bond Activation by [Pd(ItBu)(2)] – the Molecular Structures of [Pd(Me3Si)(ItBu)(mu-I)](2) and [Pd(CH(2)ItBu)I-2],
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 9, 1844, (2009)

First author: Heydenrych, Greta, The Nature of the Metal-Carbene Bond in Normal and Abnormal Pyridylidene, Quinolylidene and Isoquinolylidene Complexes,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 9, 1892, (2009)

First author: Helten, Holger, How To Tune Acid-Induced Ring Enlargement Reactions – The Strange Case of 2H-Azaphosphirene Complexes and Its Surprising Dichotomy,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 9, 2062, (2009)

First author: Prabusankar, Ganesan, Experimental and Theoretical Evidence of pi-d Interactions in Supramolecular Assemblies Based on TTF-CH=CH-Py Ligands Tethered to Mo6X8i Octahedral Molybdenum Halide Cluster Cores,
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 9, 2153, (2009)

First author: Fang, Hua, Density functional studies of closed-shell attractions of S(AuPH3)(2) and HS(AuPH3)(2) (+) and their dimers,
JOURNAL OF MOLECULAR MODELING, 15, 461, (2009)

First author: Juarez-Perez, Emilio Jose, First example of the formation of a Si-C bond from an intramolecular Si-H center dot center dot center dot H-C diyhydrogen interaction in a metallacarborane: A theoretical study,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 694, 1764, (2009)

First author: de Graaf, Coen, Ab initio study of the singlet-triplet splitting in reduced polyoxometalates,
THEORETICAL CHEMISTRY ACCOUNTS, 123, 3, (2009)

First author: Garcia-Lastra, J. M., Anisotropic relaxation of Mn2+ and Ni2+ impurities in K2MgF4,
CHEMICAL PHYSICS LETTERS, 473, 88, (2009)

First author: Tomasi, Simone, Stereoregularity, Regioselectivity, and Dormancy in Polymerizations Catalyzed by C-1-Symmetric Fluorenyl-Based Metallocenes. A Theoretical Study Based on Density Functional Theory,
ORGANOMETALLICS, 28, 2609, (2009)

First author: Mallajosyula, Sairam S., Fluctuations at the Base Pair Level Effecting Charge Transfer in DNA,
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 3955, (2009)

First author: Jensen, Lasse, Surface-Enhanced Vibrational Raman Optical Activity: A Time-Dependent Density Functional Theory Approach,
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 4437, (2009)

First author: Johnson, Hannah E., Electronic Structure and TDDFT Optical Absorption Spectra of Silver Nanorods,
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 4445, (2009)

First author: Kocherzhenko, Aleksey A., Mechanism of Charge Transport along Zinc Porphyrin-Based Molecular Wires,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 5522, (2009)

First author: Moret, Marc-Etienne, Interaction of Organoplatinum(II) Complexes with Monovalent Coinage Metal Triflates,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 5675, (2009)

First author: Ooms, Kristopher J., Solid-state C-13 and Co-59 NMR spectroscopy of C-13-methylcobalt(III) complexes with amine ligands,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 2690, (2009)

First author: Rigamonti, Luca, Organometallic Complexes for Nonlinear Optics. 43. Quadratic Optical Nonlinearities of Dipolar Alkynylruthenium Complexes with Phenyleneethynylene/Phenylenevinylene Bridges,
INORGANIC CHEMISTRY, 48, 3562, (2009)

First author: Michel, Carine, What Singles out the FeO2+ Moiety? A Density-Functional Theory Study of the Methane-to-Methanol Reaction Catalyzed by the First Row Transition-Metal Oxide Dications MO(H2O)(p)(2+), M = V-Cu,
INORGANIC CHEMISTRY, 48, 3628, (2009)

First author: Graham, John P., A density functional investigation of the Bursten ligand additivity model for the d(6) octahedral complexes [Mn(CO)(n)(CNMe)((6-n))](+) (M = Mn(I), Cr(0)),
INORGANICA CHIMICA ACTA, 362, 2080, (2009)

First author: Janjua, Muhammad Ramzan Saeed Ashraf, Prediction of Remarkably Large Second-Order Nonlinear Optical Properties of Organoimido-Substituted Hexamolybdates,
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 3576, (2009)

First author: Liptak, Matthew D., Spectroscopic and Computational Characterization of the Base-off Forms of Cob(II)alamin,
JOURNAL OF PHYSICAL CHEMISTRY B, 113, 5245, (2009)

First author: Strambi, Angela, Excited-State Modeling of the Astaxanthin Dimer Predicts a Minor Contribution from Exciton Coupling to the Bathochromic Shift in Crustacyanin,
JOURNAL OF PHYSICAL CHEMISTRY B, 113, 5311, (2009)

First author: Carvalho, Alexandra T. P., Role of the Variable Active Site Residues in the Function of Thioredoxin Family Oxidoreductases,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 30, 710, (2009)

First author: Franzreb, Klaus, Observation of Zr-2(2+), Cd-2(2+), Hf-2(2+), W-2(2+), and Pt-2(2+) in the gas phase,
JOURNAL OF CHEMICAL PHYSICS, 130, 710, (2009)

First author: Adhikari, Debashis, Mild Protocol for the Synthesis of Stable Nickel Complexes Having Primary and Secondary Silyl Ligands,
ORGANOMETALLICS, 28, 2072, (2009)

First author: Rodriguez, Juan I., A high performance grid-based algorithm for computing QTAIM properties,
CHEMICAL PHYSICS LETTERS, 472, 149, (2009)

First author: Gomez-Sandoval, Zeferino, A Helicoid Ferrocene,
INORGANIC CHEMISTRY, 48, 2714, (2009)

First author: Hernandez-Marin, Elizabeth, A Theoretical Study of the Magnetic Circular Dichroism Spectrum for Sulfite Oxidase Based on Time-Dependent Density Functional Theory,
INORGANIC CHEMISTRY, 48, 2880, (2009)

First author: Mitoraj, Mariusz P., A Combined Charge and Energy Decomposition Scheme for Bond Analysis,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 962, (2009)

First author: Santhanamoorthi, N., Effect of conformational degrees of freedom on the charge transfer in model tripeptide,
JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 27, 784, (2009)

First author: Erhardt, Stefan, Bonding situation and stability of eta(1)- and eta(6)-bonded heteroarene complexes M(eta(1)-EC5H5)(6) and M(eta(6)-EC5H5)(2) (M = Cr, Mo, W; E = N, P, As, Sb, Bi),
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 694, 1091, (2009)

First author: Kuhn, Annemarie, Syntheses, crystal structure and theoretical modelling of tetrahedral mono-beta-diketonato titanocenyl complexes,
POLYHEDRON, 28, 966, (2009)

First author: Frenking, Gernot, Divalent carbon(0) compounds,
PURE AND APPLIED CHEMISTRY, 81, 597, (2009)

First author: Ferbinteanu, Marilena, Magnetic anisotropy and molecular assembling in d complex cation-f complex anion type coordination compounds,
SOLID STATE SCIENCES, 11, 760, (2009)

First author: Guan, W., Quantum chemical study of redox-switchable second-order optical nonlinearity in Keggin-type organoimido derivative [PW11O39(ReNC6H5)] (n-) (n=2-4),
THEORETICAL CHEMISTRY ACCOUNTS, 122, 265, (2009)

First author: Irfan, Ahmad, Fluorinated derivatives of mer-Alq3: energy decomposition analysis, optical properties, and charge transfer study,
THEORETICAL CHEMISTRY ACCOUNTS, 122, 275, (2009)

First author: Irfan, Ahmad, Energy decomposition analysis of methyl derivatives of the meridianal isomer of tris(8-hydroxyquinolino)aluminum (mer-Alq3),
CHEMICAL PHYSICS, 358, 25, (2009)

First author: Li, Qiaohong, Solvent effect on quadratic hyperpolarizability of 4-(dimethylamino-4 ‘-stilbazole)tungsten pentacarbonyl: A revisit of mechanism for second-order response,
CHEMICAL PHYSICS LETTERS, 471, 229, (2009)

First author: Morton, Seth M., Understanding the Molecule-Surface Chemical Coupling in SERS,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 4090, (2009)

First author: Tang, Joel A., Impact of Reduction on the Properties of Metal Bisdithiolenes: Multinuclear Solid-State NMR and Structural Studies on Pt(tfd)(2) and Its Reduced Forms,
JOURNAL OF PHYSICAL CHEMISTRY B, 113, 3298, (2009)

First author: Malvaldi, Marco, Ab Initio Study of Ionic Liquids by KS-DFT/3D-RISM-KH Theory,
JOURNAL OF PHYSICAL CHEMISTRY B, 113, 3536, (2009)

First author: Coropceanu, Veaceslav, Interaction of Charge Carriers with Lattice Vibrations in Organic Molecular Semiconductors: Naphthalene as a Case Study,
JOURNAL OF PHYSICAL CHEMISTRY C, 113, 4679, (2009)

First author: Couzijn, Erik P. A., Configurationally Rigid Pentaorganosilicates,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 3741, (2009)

First author: Shankar, R., Calculation of Ionization Potential and Chemical Hardness: A Comparative Study of Different Methods,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109, 764, (2009)

First author: Moura, Carolina, Influence of the ligand donor atoms on the in vitro stability of rhenium(I) and technetium (I)-99m complexes with pyrazole-containing chelators: Experimental and DFT studies,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 694, 950, (2009)

First author: Kumagai, Yu, All-electron CI calculations of 3d transition-metal L-2,L-3 XANES using zeroth-order regular approximation for relativistic effects,
JOURNAL OF PHYSICS-CONDENSED MATTER, 21, 950, (2009)

First author: Rossini, Aaron J., Solid-State Chlorine NMR of Group IV Transition Metal Organometallic Complexes,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 3317, (2009)

First author: Gao Rong, Structure-Property Investigation on TDNAZ center dot HNO3 and DNAZ center dot HCl,
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 30, 577, (2009)

First author: Fang, Hua, Density Functional Study of Aurophilic Interaction in Cl(AuPH3)(2)(+) and in its Dimerization,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 109, 526, (2009)

First author: Alvarado-Soto, Leonor, Spin-Orbit Effects on the Aromaticity of the Re3X92- (X = Cl, Br) Cluster Ions,
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 1671, (2009)

First author: Brownridge, Scott, Se-77 NMR Spectroscopic, DFT MO, and VBT Investigations of the Reversible Dissociation of Solid (Se6I2)[AsF6](2)center dot 2SO(2) in Liquid SO2 to Solutions Containing 1,4-Se6I22+ in Equilibrium with Se-n(2+) (n=4, 8, 10) and Seven Binary Selenium Iodine Cations: Preliminary Evidence for 1,1,4,4-Se4Br42+ and cyclo-Se7Br+,
INORGANIC CHEMISTRY, 48, 1938, (2009)

First author: Jones, Travis E., The topologies of the charge densities in Zr and Ru,
ACTA CRYSTALLOGRAPHICA SECTION A, 65, 141, (2009)

First author: Widdifield, Cory M., Understanding Chemical Shielding Tensors Using Group Theory, MO Analysis, and Modern Density-Functional Theory,
CONCEPTS IN MAGNETIC RESONANCE PART A, 34A, 91, (2009)

First author: Radius, Udo, Bonding capabilities of imidazol-2-ylidene ligands in group-10 transition-metal chemistry,
COORDINATION CHEMISTRY REVIEWS, 253, 678, (2009)

First author: Pro, Tiziana, Investigation of Hybrid Molecular/Silicon Memories With Redox-Active Molecules Acting as Storage Media,
IEEE TRANSACTIONS ON NANOTECHNOLOGY, 8, 204, (2009)

First author: Ramirez-Tagle, R., Electronic Structure and Molecular Properties of the Mixed Rhenium-Molybdenum [Re6-x Mo (x) S-8(CN)(6)](q-), (x=0 to 6) Clusters,
JOURNAL OF CLUSTER SCIENCE, 20, 159, (2009)

First author: Si, Y. L., Theoretical study on the two-dimensional second-order nonlinear optical properties: a series of charge-transfer covalently bonded organoimido derived hexamolybdate complexes,
THEORETICAL CHEMISTRY ACCOUNTS, 122, 217, (2009)

First author: Li, Jia, Metal-Phosphorus Bonding in Complexes W@Au12PX3 (X = H, F, Cl, Br, I, Me, OMe) and [M@Au-12](PH3)-P-q (M-q = Hf2-, Ta-, W, Re+, Os2+, Ir3+, pt(4+), Au5+): Relativistic DFT Investigations,
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 1646, (2009)

First author: Datta, Ayan, Role of Metal Ions (M = Li+, Na+, and K+) and Pore Sizes (Crown-4, Crown-5, and Crown-6) on Linear and Nonlinear Optical Properties: New Materials for Optical Birefringence,
JOURNAL OF PHYSICAL CHEMISTRY C, 113, 3339, (2009)

First author: Cindric, Marina, Synthesis and characterization of three novel molybdenum(VI) complexes: Mononuclear [MoO2(C6H4(O)CH = NCH(COO)CH2C =(O)NH2)], [MoO2(C19H19N2O5)(CH3OH)]Cl center dot CH3OH and dinuclear [Mo2O4(C6H4(O)CH = NCH(COO)CH2C =(O)NH2)(2)],
POLYHEDRON, 28, 562, (2009)

First author: Harb, Mohammad K., Synthesis and Characterization of Diiron Diselenolato Complexes Including Iron Hydrogenase Models,
ORGANOMETALLICS, 28, 1039, (2009)

First author: Ess, Daniel H., Distortion, Interaction, and Conceptual DFT Perspectives of MO4-Alkene (M = Os, Re, Tc, Mn) Cycloadditions,
JOURNAL OF ORGANIC CHEMISTRY, 74, 1498, (2009)

First author: Kadantsev, Eugene S., Implementation of a DFT-Based Method for the Calculation of the Zeeman g-Tensor in Periodic Systems with the Use of Numerical and Slater-Type Atomic Orbitals,
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 1327, (2009)

First author: Wickham, Jason R., Revisiting Magnesium Chelation by Teichoic Acid with Phosphorus Solid-State NMR and Theoretical Calculations,
JOURNAL OF PHYSICAL CHEMISTRY B, 113, 2177, (2009)

First author: Hernandez-Marin, Elizabeth, Theoretical Study of the Oxidation Reaction and Electron Spin Resonance Parameters Involving Sulfite Oxidase,
INORGANIC CHEMISTRY, 48, 1323, (2009)

First author: Hocking, Rosalie K., Fe L- and K-edge XAS of Low-Spin Ferric Corrole: Bonding and Reactivity Relative to Low-Spin Ferric Porphyrin,
INORGANIC CHEMISTRY, 48, 1678, (2009)

First author: van Rijt, Sabine H., Organometallic Osmium(II) Arene Anticancer Complexes Containing Picolinate Derivatives,
INORGANIC CHEMISTRY, 48, 1753, (2009)

First author: Loboda, O., Linear and Nonlinear Optical Properties of [60]Fullerene Derivatives,
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 1159, (2009)

First author: Ma Hai-Xia, Molecular Structure and Quantum Chemical Investigation of Acyl Derivatives of DNAZ,
CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 30, 377, (2009)

First author: Bermudez, V. M., Computational Study of Environmental Effects in the Adsorption of DMMP, Sarin, and VX on gamma-Al2O3: Photolysis and Surface Hydroxylation,
JOURNAL OF PHYSICAL CHEMISTRY C, 113, 1917, (2009)

First author: Gourlaouen, C., Trends in ns(2) np(0) [M(CO)](q+) complexes: From germanium to element 114 (Uuq),
CHEMICAL PHYSICS LETTERS, 469, 38, (2009)

First author: Chen, Shentan, Theoretical and Spectroscopic Investigations of the Bonding and Reactivity of (RO)(3)M N Molecules, where M = Cr, Mo, and W,
INORGANIC CHEMISTRY, 48, 828, (2009)

First author: Martin-Diaconescu, Vlad, Effects of Hyperconjugation on the Electronic Structure and Photoreactivity of Organic Sulfonyl Chlorides,
INORGANIC CHEMISTRY, 48, 1038, (2009)

First author: Hanmura, Tetsu, Size-dependent reactivity of cobalt cluster ions with nitrogen monoxide: Competition between chemisorption and decomposition of NO,
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 280, 184, (2009)

First author: Ho, Junming, pK(a) Calculation of Some Biologically Important Carbon Acids – An Assessment of Contemporary Theoretical Procedures,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 295, (2009)

First author: Zhao, Yan, Benchmark Energetic Data in a Model System for Grubbs II Metathesis Catalysis and Their Use for the Development, Assessment, and Validation of Electronic Structure Methods,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 324, (2009)

First author: Jin, Peng, Relativistic Density Functional Theory Study on the La-139 Chemical Shifts and Electronic Spectra of La-2 @C-72,
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6, 434, (2009)

First author: Zhang, Junfeng, The Computational Vibrational and Ultraviolet Spectra Study of Endohedral Dimetallofullerene La-2 @C-80,
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 6, 459, (2009)

First author: Breunig, H. J., Syntheses, crystal structures and DFT studies of [Me3EM(CO)(5)] (E = Sb, Bi; M = Cr, W), cis-[(Me3Sb)(2)Mo(CO)(4)], and [(Bu3BiFe)-Bu-t(CO)(4)],
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 694, 427, (2009)

First author: Rauf, M. A., Solvatochromic behavior on the absorption and fluorescence spectra of Rose Bengal dye in various solvents,
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 72, 133, (2009)

First author: Kan, Yu-He, Covalent or not? Energy decomposition analysis of metal-metal bonding in alkaline-Earth dimetallocene complexes,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 894, 88, (2009)

First author: Conradie, Marrigje M., Stereochemistry of the reaction products of the oxidative addition reaction of methyl iodide to [Rh((C4H3S)COCHCOR)(CO)(PPh3)]: A NMR and computational study. R = CF3, C6H5, C4H3S,
INORGANICA CHIMICA ACTA, 362, 519, (2009)

First author: Liu, Chun-Guang, Quantum Chemical Studies on High-Valent Metal Nitrido Derivatives of Keggin-Type Polyoxometalates ([PW11O39{(MN)-N-VI}](4-) (M = Ru, OS, Re)): M-VI-N Bonding and Electronic Structures,
INORGANIC CHEMISTRY, 48, 541, (2009)

First author: Rizhikov, Maxim R., Electron Structure of Iron Chalcogenide Clusters {Fe(3)Q} from AIM and ELF Data: Effect of Hydrogen Atoms on Interatomic Interactions,
JOURNAL OF PHYSICAL CHEMISTRY A, 113, 474, (2009)

First author: Osuna, Silvia, The Diels-Alder Reaction on Endohedral Y3N@C-78: The Importance of the Fullerene Strain Energy,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 129, (2009)

First author: Dognon, Jean-Pierre, A Predicted Organometallic Series Following a 32-Electron Principle: An@C-28 (An = Th, Pa+, U2+, Pu4+),
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131, 238, (2009)

First author: Hilger, Daniel, Backbone Structure of Transmembrane Domain IX of the Na+/Proline Transporter PutP of Escherichia coli,
BIOPHYSICAL JOURNAL, 96, 217, (2009)

First author: Arliguie, Therese, Lanthanide(III) and Actinide(III) Complexes [M(BH4)(2)(THF)(5)][BPh4] and [M(BH4)(2)(18-crown-6)][BPh4] (M = Nd, Ce, U): Synthesis, Crystal Structure, and Density Functional Theory Investigation of the Covalent Contribution to Metal-Borohydride Bonding,
INORGANIC CHEMISTRY, 48, 221, (2009)

First author: Chaur, Manuel N., Trimetallic Nitride Endohedral Fullerenes: Experimental and Theoretical Evidence for the M3N6+@C-2n(6-) model,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 48, 1425, (2009)

First author: van der Wijst, Tushar, A Ditopic Ion-Pair Receptor Based on Stacked Nucleobase Quartets,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 48, 3285, (2009)

First author: Prabusankar, Ganesan, A Short Bi = Bi Bond Supported by a Metalloid Group 13 Ligand,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 48, 5526, (2009)

First author: Pierrefixe, Simon C. A. H., Hypervalent Carbon Atom: “Freezing” the S(N)2 Transition State,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 48, 6469, (2009)

First author: Zurek, Eva, A Molecular Perspective on Lithium-Ammonia Solutions,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 48, 8198, (2009)

First author: Bates, Joshua I., Abnormal Reactivity of an N-Heterocyclic Carbene (NHC) with a Phosphaalkene: A Route to a 4-Phosphino-Substituted NHC,
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 48, 9844, (2009)

First author: Tanioku, Akito, Analysis of One-Bond Se-Se Nuclear Couplings in Diselenides and 1,2-Diselenoles on the Basis of Molecular Orbital Theory: Torsional Angular Dependence, Electron Density Influence, and Origin in (1)J(Se, Se),
BIOINORGANIC CHEMISTRY AND APPLICATIONS, 48, 9844, (2009)

First author: Safa, Muhieddine S., A double cubane structure in organoplatinum(IV) chemistry,
CHEMICAL COMMUNICATIONS, 48, 1487, (2009)

First author: van der Wijst, Tushar, Rare Tautomers of 1-Methyluracil and 1-Methylthymine: Tuning Relative Stabilities through Coordination to Pt-II Complexes,
CHEMISTRY-A EUROPEAN JOURNAL, 15, 209, (2009)

First author: Christian, Gemma, A Comparison of N-2 Cleavage in Schrock’s Mo[N3N] and Laplaza-Cummins’ Mo[N(R)Ar](3) Systems,
CHEMISTRY-A EUROPEAN JOURNAL, 15, 646, (2009)

First author: Pinzon, Julio R., Metal Nitride Cluster Fullerene M3N@C-80 (M = Y, Sc) Based Dyads: Synthesis, and Electrochemical, Theoretical and Photophysical Studies,
CHEMISTRY-A EUROPEAN JOURNAL, 15, 864, (2009)

First author: Cerpa, Erick, Influence of Endohedral Confinement on the Electronic Interaction between He atoms: A He-2@C20H20 Case Study,
CHEMISTRY-A EUROPEAN JOURNAL, 15, 1985, (2009)

First author: Gray, Thomas G., Divergent Electronic Structures of Isoelectronic Metalloclusters: Tungsten(II) Halides and Rhenium(III) Chalcogenide Halides,
CHEMISTRY-A EUROPEAN JOURNAL, 15, 2581, (2009)

First author: Hugas, David, Dihydrogen Bonding: Donor-Acceptor Bonding (AH center dot center dot center dot HX) versus the H-2 Molecule (A-H-2-X),
CHEMISTRY-A EUROPEAN JOURNAL, 15, 5814, (2009)

First author: van Zeist, Willem-Jan, The Steric Nature of the Bite Angle,
CHEMISTRY-A EUROPEAN JOURNAL, 15, 6112, (2009)

First author: Parameswaran, Pattiyil, Transition-Metal Complexes [(PMe3)(2)Cl2M(E)] and [(PMe3)(2)(CO)(2)M(E)] with Naked Group 14 Atoms (E = C-Sn) as Ligands; Part 1: Parent Compounds,
CHEMISTRY-A EUROPEAN JOURNAL, 15, 8807, (2009)

First author: Parameswaran, Pattiyil, Transition-Metal Complexes [(PMe3)(2)Cl2M(E)] and [(PMe3)(2)(CO)(2)M(E)] with Naked Group 14 Atoms (E = C-Sn) as Ligands; Part 2: Complexation with W(CO)(5),
CHEMISTRY-A EUROPEAN JOURNAL, 15, 8817, (2009)

First author: Verat, Alexander Yu., Ligand Strain and tine Nature of Spin Crossover in Binuclear Complexes: Two-Step Spin Crossover in a 4,4 ‘-Bipyridine-Bridged Iron(II) Complex [{Fe(dpia)(NCS)(2)}(2)(4,4 ‘-bpy)] (dpia = di(2-picolyl)amine; 4,4 ‘-bpy=4,4 ‘-bipyridine),
CHEMISTRY-A EUROPEAN JOURNAL, 15, 10070, (2009)

First author: Djukic, Jean-Pierre, The Stereospecific Ligand Exchange at a Pseudo-Benzylic T-4 Iridium Centre in Planar-Chiral Cycloiridium (eta(6)-Arene)tricarbonylchromium Complexes,
CHEMISTRY-A EUROPEAN JOURNAL, 15, 10830, (2009)

First author: Valencia, Ramon, Electronic Structure and Redox Properties of Metal Nitride Endohedral Fullerenes M3N@C-2n (M = Sc, Y, La, and Gd; 2n=80, 84, 88, 92, 96),
CHEMISTRY-A EUROPEAN JOURNAL, 15, 10997, (2009)

First author: Christian, Gemma J., Dinitrogen Activation by Fryzuk’s [Nb(P2N2)]Complex and Comparison with the Laplaza-Cummins [Mo{N(R)Ar}(3)] and Schrock [Mo(N3N)] Systems,
CHEMISTRY-A EUROPEAN JOURNAL, 15, 11373, (2009)

First author: Pietrzyk, Piotr, Resolving Conformation Dichotomy for Y- and T-Shaped Three-Coordinate Ni-I Carbonyl Complexes with Relativistic DFT Analysis of EPR Fingerprints,
CHEMISTRY-A EUROPEAN JOURNAL, 15, 11802, (2009)

First author: Hooper, Thomas N., Synthesis, Structure and Reactivity of Stable Homoleptic Gold(I) Alkene Cations,
CHEMISTRY-A EUROPEAN JOURNAL, 15, 12196, (2009)

First author: Fernandez, Israel, Double Group Transfer Reactions: Role of Activation Strain and Aromaticity in Reaction Barriers,
CHEMISTRY-A EUROPEAN JOURNAL, 15, 13022, (2009)

First author: Osuna, Silvia, Reactivity and Regioselectivity of Noble Gas Endohedral Fullerenes Ng@C-60 and Ng(2)@C-60 (Ng = He-Xe),
CHEMISTRY-A EUROPEAN JOURNAL, 15, 13111, (2009)

First author: Zheng Shao-Liang, Structural, Photoluminescent and Theoretical Evidence for Ligand-unsupported Argentophilic Interactions in a Supramolecular Aggregate of [Ag-2(Hida)(NH3)(2)],
CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 28, 1503, (2009)

First author: Song Ping, The comparative investigation on redox property and second-order nonlinear response of Keggin-type alpha-[PM12O39NPh](3-) (M = W and Mo) and Mo6NPh,
CHINESE SCIENCE BULLETIN, 54, 203, (2009)

First author: Nicu, Valentin Paul, A VCD Robust Mode Analysis of Induced Chirality: The Case of Pulegone in Chloroform,
CHIRALITY, 21, E287, (2009)

First author: Pecul, Magdalena, New Applications and Challenges for Computational ROA Spectroscopy,
CHIRALITY, 21, E98, (2009)

First author: Olivares-Amaya, Roberto, Creating a GUI for Zori, a Quantum Monte Carlo Program,
COMPUTING IN SCIENCE & ENGINEERING, 11, 41, (2009)

First author: Wang, Rongming, Neutral and reduced Roussin’s red salt ester [Fe-2(mu-RS)(2)(NO)(4)] (R = n-Pr, t-Bu, 6-methyl-2-pyridyl and 4,6-dimethyl-2-pyrimidyl): synthesis, X-ray crystal structures, spectroscopic, electrochemical and density functional theoretical investigations,
DALTON TRANSACTIONS, 11, 777, (2009)

First author: Perra, Alessandro, Unusual formation of a [NiSFe2(CO)(6)] cluster: a structural model for the inactive form of [NiFe] hydrogenase,
DALTON TRANSACTIONS, 11, 925, (2009)

First author: Cavigliasso, German, Activation and cleavage of the N-O bond in dinuclear mixed-metal nitrosyl systems and comparative analysis of carbon monoxide, dinitrogen, and nitric oxide activation,
DALTON TRANSACTIONS, 11, 956, (2009)

First author: Allenbaugh, Rachel J., Tris(t-butyl)terpyridine-copper(II) complexes and ligand field effects,
DALTON TRANSACTIONS, 11, 1155, (2009)

First author: Mackay, Fiona S., Synthesis, characterisation and photochemistry of Pt-IV pyridyl azido acetato complexes,
DALTON TRANSACTIONS, 11, 2315, (2009)

First author: Djukic, Jean-Pierre, mu-Chlorido, mu-hydroxo-bridged dicarbonyl ruthenacycles: synthesis, structure and catalytic properties in hydrogen atom transfer,
DALTON TRANSACTIONS, 11, 2695, (2009)

First author: Elkechai, Aziz, A DFT and experimental investigation of the electron affinity of the triscyclopentadienyl uranium complexes Cp3UX,
DALTON TRANSACTIONS, 11, 2843, (2009)

First author: Wang, Xu-Chun, Functionalized ferrocenes and ferroceniums: synthesis, crystal structures and electrochemical properties based on carbazole/phenothiazine-ferrocene conjugated molecules,
DALTON TRANSACTIONS, 11, 4096, (2009)

First author: Mills, David P., Synthesis and reactivity of the yttrium-alkyl-carbene complex [Y(BIPM)(CH2C6H5)(THF)] (BIPM = {C(PPh2NSiMe3)(2)}),
DALTON TRANSACTIONS, 11, 4547, (2009)

First author: Cao, Lingyun, A dipalladium complex with a single hydroxo bridge and its methylpalladium precursor,
DALTON TRANSACTIONS, 11, 5171, (2009)

First author: Han, Wen-Ge, DFT calculations of comparative energetics and ENDOR/Mossbauer properties for two protonation states of the iron dimer cluster of ribonucleotide reductase intermediate X,
DALTON TRANSACTIONS, 11, 6045, (2009)

First author: Liu, Chun-Guang, Theoretical studies on nitrido ruthenium (VI) porphyrin and high valent ruthenium nitrido derivatives of Keggin typical polyoxometalate ([PW11O39{(RuN)-N-VI}](4-)): electronic structures and bonding features,
DALTON TRANSACTIONS, 11, 6208, (2009)

First author: Gardner, Benedict M., Synthesis and structure of a bis-N-heterocyclic carbene complex of uranium tetrachloride exhibiting short Cl center dot center dot center dot C-carbene contacts,
DALTON TRANSACTIONS, 11, 6924, (2009)

First author: Chatterjee, Sudipta, Effect of metal exchange (Os vs. Ru) and co-ligand variation (Cl- vs. acac(-)) on the oxidation state distribution in complexes of an o-phenylenediamido(2(-))/o-quinonediimine redox system,
DALTON TRANSACTIONS, 11, 7778, (2009)

First author: Canovese, Luciano, Substitution reactions between bis-chelate ligands in palladium(II) alkenyl complexes: an unusual way to form unstable trans-P complexes. A study on the isomerization mechanism,
DALTON TRANSACTIONS, 11, 9475, (2009)

First author: Lam, Oanh P., Influence of steric pressure on the activation of carbon dioxide and related small molecules by uranium coordination complexes,
DALTON TRANSACTIONS, 11, 9677, (2009)

First author: Echeverria, Cesar, Structural Antitumoral Activity Relationships of Synthetic Chalcones,
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 10, 221, (2009)

First author: Vargas, Alfredo, Influence of Guest-Host Interactions on the Structural, Energetic, and Mossbauer Spectroscopy Properties of Iron(II)tris(2,2 ‘-bipyridine) in the Low-Spin and High-Spin States: A Density-Functional Theory Study of the Zeolite-Y Embedded Complex,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5, 97, (2009)

First author: Reddy, M. Ananth, Synthesis and characterization of 9,10-bis(2-phenyl-1,3,4-oxadiazole) derivatives of anthracene: Efficient n-type emitter for organic light-emitting diodes,
JOURNAL OF MATERIALS CHEMISTRY, 19, 6172, (2009)

First author: Dybiec, Katarzyna, Remarks on GIAO-DFT predictions of C-13 chemical shifts,
MAGNETIC RESONANCE IN CHEMISTRY, 47, 63, (2009)

First author: Gren, Cameron K., Solvent-resistant structures of base-free lithium and potassium allyl complexes, M[(SiMe3)(n)C3H5-n] (M = Li, n=3; M = K, n=2),
MAIN GROUP CHEMISTRY, 8, 225, (2009)

First author: Si, Yan-Ling, Theoretical study of the electronic and redox properties of different metal-substituted Lindqvist-type polyanions,
MOLECULAR PHYSICS, 107, 53, (2009)

First author: Si, Yan-Ling, Theoretical study of the electronic properties of peroxohexaniobate, [H3Nb6O13(O2)6]5-, by DFT,
MOLECULAR PHYSICS, 107, 1521, (2009)

First author: Kahlal, Samia, Substituent effect in unsymmetrical lutetium bisphthalocyanines: a DFT analysis,
NEW JOURNAL OF CHEMISTRY, 33, 574, (2009)

First author: David Gara, Pedro M., A combined theoretical and experimental study on the oxidation of fulvic acid by the sulfate radical anion,
PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES, 8, 992, (2009)

First author: van Bochove, Marc A., Stepwise walden inversion in nucleophilic substitution at phosphorus,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 259, (2009)

First author: Liu, Xiao-Jing, Experimental and theoretical studies of complexes of [PbmAg](-) (m=1-4),
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 1043, (2009)

First author: Nicu, Valentin Paul, Enhancement of IR and VCD intensities due to charge transfer,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 1526, (2009)

First author: Liao, Meng-Sheng, Dispersion-corrected DFT calculations on C-60-porphyrin complexes,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 4365, (2009)

First author: Li, Qiaohong, Second-order nonlinear optical properties of transition metal clusters [MoS4Cu4X2Py2] (M = Mo, W; X = Br, I),
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 4490, (2009)

First author: Jaszewski, Adrian R., The effect of Mn oxidation state on metal core electron excitations in manganese dimers: a time-dependent density functional investigation,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 5634, (2009)

First author: Fang, Hua, Density functional study of aurophilic interaction in [X(AuPH(3))(2)(+)](2) (X = F, Cl, Br, I),
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 5796, (2009)

First author: Liao, Meng-Sheng, Supramolecular interactions of fullerenes with (Cl)Fe- and Mn porphyrins. A theoretical study,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 6072, (2009)

First author: Nicu, Valentin Paul, Robust normal modes in vibrational circular dichroism spectra,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 6107, (2009)

First author: Lovett, J. E., Structural information from orientationally selective DEER spectroscopy,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 6840, (2009)

First author: Morton, Seth Michael, Controlling the non-resonant chemical mechanism of SERS using a molecular photoswitch,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 7424, (2009)

First author: Garcia-Fernandez, Pablo, The giant magnetic anisotropy energy of Fe+ ions in SrCl2,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 7545, (2009)

First author: Baltrusaitis, Jonas, XPS study of nitrogen dioxide adsorption on metal oxide particle surfaces under different environmental conditions,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 8295, (2009)

First author: van Zeist, Willem-Jan, Trends and anomalies in H-AH(n) and CH3-AH(n) bond strengths (AH(n) = CH3, NH2, OH, F),
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 10317, (2009)

First author: Lozano, Janeth M., Influence of the local atomic structure in the X-ray absorption near edge spectroscopy of neptunium oxo ions,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 10396, (2009)

First author: Cramer, Christopher J., Density functional theory for transition metals and transition metal chemistry,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 11, 10757, (2009)

First author: Aldegunde, J., Hyperfine energy levels of alkali-metal dimers: Ground-state homonuclear molecules in magnetic fields,
PHYSICAL REVIEW A, 79, 10757, (2009)

First author: Bredow, Thomas, Theory and computer simulation of perfect and defective solids,
PROGRESS IN SOLID STATE CHEMISTRY, 37, 70, (2009)

First author: Morigaki, Milton K., SYNTHESIS, CHARACTERIZATION, DFT AND Td-dfT STUDY OF THE [Fe(mnt)(L)(t-BuNC)(2)] OCTAHEDRAL COMPLEX (L = phen, bipy),
QUIMICA NOVA, 32, 1812, (2009)

First author: Bushmarinov, I. S., Atomic energy in the ‘Atoms in Molecules’ theory and its use for solving chemical problems,
RUSSIAN CHEMICAL REVIEWS, 78, 283, (2009)

First author: Barbosa, Andre G. H., The electronic structure of the F-2, Cl-2, Br-2 molecules: the description of charge-shift bonding within the generalized valence bond ansatz,
THEORETICAL CHEMISTRY ACCOUNTS, 122, 51, (2009)

First author: Olbert, Dirk, Syntheses, Crystal Structure and Reactivity of Tin(II) Bis[N-(diphenylphosphanyl)(2-pyridylmethyl)amide],
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 635, 462, (2009)

First author: Leboschka, Markus, Silver(I), Copper(I) and Copper(II) Complex of the New N,Se-Chelate Ligand 2-Phenylselenomethyl-1H-benzimidazole: Electrochemistry and Structure,
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 635, 1001, (2009)

First author: Leboschka, Markus, 2-Organoselenomethyl-1H-benzimidazole Complexes of Copper(II) and Copper(I),
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 635, 2177, (2009)

First author: Zhang, Zhenkui, The electronic properties and electron affinity of the hydrogenated nanodiamonds with surface reconstructions,
APPLIED SURFACE SCIENCE, 255, 2623, (2008)

First author: Fan, Hongjun, Understanding and Predicting Distorted T- versus Y-Geometries for Neutral Chromous Complexes Supported by a Sterically Encumbering beta-Diketiminate Ligand,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 17351, (2008)

First author: Ess, Daniel H., Transition State Energy Decomposition Study of Acetate-Assisted and Internal Electrophilic Substitution C-H Bond Activation by (acac-O,O)(2)Ir(X) Complexes (X = CH3COO, OH),
ORGANOMETALLICS, 27, 6440, (2008)

First author: Bonnington, Kevin J., Oxidative Addition of S-S Bonds to Dimethylplatinum(II) Complexes: Evidence for a Binuclear Mechanism,
ORGANOMETALLICS, 27, 6521, (2008)

First author: Stoyanov, Stanislav R., Multifunctional metal-doped carbon nanocapsules,
JOURNAL OF CHEMICAL PHYSICS, 129, 6521, (2008)

First author: Ghosh, Abhik, Mapping the d-d Excited-State Manifolds of Transition Metal beta-Diiminato-Imido Complexes. Comparison of Density Functional Theory and CASPT2 Energetics,
JOURNAL OF PHYSICAL CHEMISTRY A, 112, 12792, (2008)

First author: Pierrefixe, Simon C. A. H., Aromaticity and Antiaromaticity in 4-, 6-, 8-, and 10-Membered Conjugated Hydrocarbon Rings,
JOURNAL OF PHYSICAL CHEMISTRY A, 112, 12816, (2008)

First author: Groenhof, Andre R., Alkane Hydroxylation by Peroxy Acids: A Comparison with the Cytochrome P450 Hydroxylation,
JOURNAL OF PHYSICAL CHEMISTRY A, 112, 12855, (2008)

First author: Gayatri, Gaddamanugu, Further Shortening of the C-C Single Bond in Substituted Tetrahedranyl Tetrahedrane Systems: An Energy Decomposition Analysis,
JOURNAL OF PHYSICAL CHEMISTRY A, 112, 12919, (2008)

First author: Alvarado-Soto, Leonor, Spin-orbit effects on the aromaticity of the Re3Cl9 and Re3Br9 clusters,
CHEMICAL PHYSICS LETTERS, 467, 94, (2008)

First author: Bugarcic, Tijana, The Contrasting Chemistry and Cancer Cell Cytotoxicity of Bipyridine and Bipyridinediol Ruthenium(II) Arene Complexes,
INORGANIC CHEMISTRY, 47, 11470, (2008)

First author: Fan, Jing, Circular Dichroism of Trigonal Dihedral Chromium(III) Complexes: A Theoretical Study based on Open-Shell Time-Dependent Density Functional Theory,
INORGANIC CHEMISTRY, 47, 11656, (2008)

First author: Nikolakis, Vladimiros A., Vanadium(V) Compounds with the Bis-(hydroxylamino)-1,3,5-triazine Ligand, H(2)bihyat: Synthetic, Structural, and Physical Studies of [(V2O3)-O-V(bihyat)(2)] and of the Enhanced Hydrolytic Stability Species cis-[(VO2)-O-V(bihyat)](-),
INORGANIC CHEMISTRY, 47, 11698, (2008)

First author: Santi, Saverio, Tunable electronic coupling in iron-chromium mixed-valence ions of methylated Cp-indene ligands,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 693, 3797, (2008)

First author: van Eis, Maurice J., Tricarbonylchromium complexes of [5]- and [6]metacyclophane: an experimental and theoretical study,
TETRAHEDRON, 64, 11641, (2008)

First author: Kan Yu-He, Theoretical Investigation on Electronic Spectra of Fullerene Polypyridyl Ruthenium(II) Complexes by Density Functional Theory,
ACTA CHIMICA SINICA, 66, 2585, (2008)

First author: Burkholder, Eric, Unusual hydrothermal synthesis of a heteroaromatic macrocyclic complex,
POLYHEDRON, 27, 3700, (2008)

First author: Krapp, Andreas, Carbon Complexes as Electronically and Sterically Tunable Analogues of Carbon Monoxide in Coordination Chemistry,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 16646, (2008)

First author: Jiang, Xuan, Dendritic Molecular Switch: Chiral Folding and Helicity Inversion,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 16812, (2008)

First author: Niehaus, T. A., Efficient evaluation of the Fourier transform over products of Slater-type orbitals on different centers,
JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL, 41, 16812, (2008)

First author: Kozyra, P., From Electron Density Flow Towards Activation: Benzene Interacting with Cu(I) and Ag(I) Sites in ZSM-5. DFT Modeling,
CATALYSIS LETTERS, 126, 241, (2008)

First author: Gupta, Ujjwal, Effect of Charge and Composition on the Structural Fluxionality and Stability of Nine Atom Tin-Bismuth Zintl Analogues,
INORGANIC CHEMISTRY, 47, 10953, (2008)

First author: Kowol, Christian R., An Electrochemical Study of Antineoplastic Gallium, Iron and Ruthenium Complexes with Redox Noninnocent alpha-N-Heterocyclic Chalcogensemicarbazones,
INORGANIC CHEMISTRY, 47, 11032, (2008)

First author: Klein, Axel, Halide Ligands-More Than Just sigma-Donors? A Structural and Spectroscopic Study of Homologous Organonickel Complexes,
INORGANIC CHEMISTRY, 47, 11324, (2008)

First author: Swart, Marcel, Accurate Spin-State Energies for Iron Complexes,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 4, 2057, (2008)

First author: Shearer, Jason, Both Met(109) and Met(112) are utilized for Cu(II) coordination by the amyloidogenic fragment of the human prion protein at physiological pH,
JOURNAL OF INORGANIC BIOCHEMISTRY, 102, 2103, (2008)

First author: Romann, T., In situ infrared spectroscopic characterization of a bismuth-ethanol interface,
ELECTROCHIMICA ACTA, 53, 8166, (2008)

First author: Pal, Shrinwantu, The role of H bonding and dipole-dipole interactions on the electrical polarizations and charge mobilities in linear arrays of urea, thiourea, and their derivatives,
JOURNAL OF CHEMICAL PHYSICS, 129, 8166, (2008)

First author: Pietrzyk, Piotr, DFT Analysis of g and C-13 Hyperfine Coupling Tensors for Model Ni-I(CO)(n)L-m (n=1-4, L = H2O, OH-) Complexes Epitomizing Surface Nickel(I) Carbonyls,
JOURNAL OF PHYSICAL CHEMISTRY A, 112, 12208, (2008)

First author: Ryeng, Hege, DFT at Its Best: Metal- versus Ligand-Centered Reduction in Nickel Hydroporphyrins,
JOURNAL OF PHYSICAL CHEMISTRY B, 112, 15158, (2008)

First author: Fateeva, Alexandra, Synthesis and conformational studies of chiral meso-(alpha, beta-unsaturated)-porphyrins,
TETRAHEDRON, 64, 10874, (2008)

First author: Koo, In Sun, Theoretical Study of P-31 NMR Chemical Shifts for Organophosphorus Esters, Their Anions and O,O-Dimethylthiophosphorate Anion with Metal Complexes,
BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 29, 2252, (2008)

First author: Thomas, Kolle Ekaney, Copper beta-Octakis(trifluoromethyl)corroles: New Paradigms for Ligand Substituent Effects in Transition Metal Complexes,
INORGANIC CHEMISTRY, 47, 10469, (2008)

First author: Chval, Zdenek, The trans effect in square-planar platinum(II) complexes – A density functional study,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 29, 2370, (2008)

First author: Herrmann, Carmen, QM/MM vibrational mode tracking,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 29, 2460, (2008)

First author: Ziegler, Tom, A revised electronic Hessian for approximate time-dependent density functional theory,
JOURNAL OF CHEMICAL PHYSICS, 129, 2460, (2008)

First author: Wodrich, Matthew D., Empirical Corrections to Density Functional Theory Highlight the Importance of Nonbonded Intramolecular Interactions in Alkanes,
JOURNAL OF PHYSICAL CHEMISTRY A, 112, 11495, (2008)

First author: Petro, Benjamin J., Photoelectron spectroscopy of dithiolatodiironhexacarbonyl models for the active site of [Fe-Fe] hydrogenases: Insight into the reorganization energy of the “rotated” structure in the enzyme,
JOURNAL OF MOLECULAR STRUCTURE, 890, 281, (2008)

First author: Fee, James A., Toward a Chemical Mechanism of Proton Pumping by the B-Type Cytochrome c Oxidases: Application of Density Functional Theory to Cytochrome ba(3) of Thermus thermophilus,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 15002, (2008)

First author: Younker, Jarod M., Structural Analysis of the Mn(IV)/Fe(III) Cofactor of Chlamydia trachomatis Ribonucleotide Reductase by Extended X-ray Absorption Fine Structure Spectroscopy and Density Functional Theory Calculations,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 15022, (2008)

First author: Green, Jennifer C., Synthetic and Computational Studies of Thiocarbonyl/sigma-Organyl Coupling Reactions,
ORGANOMETALLICS, 27, 5548, (2008)

First author: Jaszewski, Adrian R., Time-Dependent DFT Studies of Metal Core-Electron Excitations in Mn Complexes,
JOURNAL OF PHYSICAL CHEMISTRY A, 112, 11223, (2008)

First author: Takahata, Yuji, Inductive and resonance effects based on core-electron binding energy shift,
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 108, 2326, (2008)

First author: Sarkar, Saikat, An attempt towards coordination supramolecularity from Mn(II), Ni(II) and Cd(II) with a new hexadentate [N4O2] symmetrical Schiff base ligand: Syntheses, crystal structures, electrical conductivity and optical properties,
POLYHEDRON, 27, 3359, (2008)

First author: Huang, Deguang, Crystallographic, Electrochemical, and Electronic Structure Studies of the Mononuclear Complexes of Au(I)/(II)/(III) with [9]aneS(2)O ([9]aneS(2)O=1-oxa-4,7-dithiacyclononane),
INORGANIC CHEMISTRY, 47, 9919, (2008)

First author: Jacobsen, Heiko, Computational Study of Iron Bis(dithiolene) Complexes: Redox Non-Innocent Ligands and Antiferromagnetic Coupling,
INORGANIC CHEMISTRY, 47, 10037, (2008)

First author: Hinderberger, Dariush, Coordination and binding geometry of methyl-coenzyme M in the red1m state of methyl-coenzyme M reductase,
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, 13, 1275, (2008)

First author: Thomas, Reji, Charge density analysis of two proton transfer complexes: Understanding hydrogen bonding and determination of in-crystal dipole moments,
JOURNAL OF CHEMICAL SCIENCES, 120, 613, (2008)

First author: Santhanamoorthi, N., Electron Charge Transfer in Linear and Cyclic Structures of Polypeptides,
JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 5, 2264, (2008)

First author: Ducere, Jean-Marie, Quantifying the Donor-Acceptor Properties of Carbon Monoxide and Its Carbo-mer Using ELF Analysis,
ORGANOMETALLICS, 27, 5263, (2008)

First author: Cossairt, Brandi M., Phosphaalkenes as Long-Lived Phosphorus Cluster Surface Functional Groups: Intramolecular P=C Addition to a Niobium-Supported P-7 Cage,
INORGANIC CHEMISTRY, 47, 9363, (2008)

First author: Llusar, Rosa, Trinuclear Mo3S7 Clusters Coordinated to Dithiolate or Diselenolate Ligands and Their Use in the Preparation of Magnetic Single Component Molecular Conductors,
INORGANIC CHEMISTRY, 47, 9400, (2008)

First author: Illa, Ona, Understanding the pi-facial diastereoselectivity in the addition of chiral diaminophosphino(silyl)carbenes to activated olefins,
TETRAHEDRON-ASYMMETRY, 19, 2353, (2008)

First author: Shahbazian, Shant, A Computational Study on Some Viable Targets for Gas-Phase Synthesis of Metal Complexes of the Cyclic (B6C)(-2) and Their Bonding Pattern,
JOURNAL OF PHYSICAL CHEMISTRY A, 112, 10365, (2008)

First author: Shamov, Grigory A., Theoretical study of the oxygen exchange in uranyl hydroxide. An old riddle solved?,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 13735, (2008)

First author: Qian, Gang, Band Gap Tunable, Donor-Acceptor-Donor Charge-Transfer Heteroquinoid-Based Chromophores: Near Infrared Photoluminescence and Electroluminescence,
CHEMISTRY OF MATERIALS, 20, 6208, (2008)

First author: Wagner, Frank R., Direct space decomposition of ELI-D: Interplay of charge density and pair-volume function for different bonding situations,
JOURNAL OF PHYSICAL CHEMISTRY A, 112, 9814, (2008)

First author: Yan, Li-Kai, Theoretical study on the considerable second-order nonlinear optical properties of naphthylimido-substituted hexamolybdates,
JOURNAL OF PHYSICAL CHEMISTRY A, 112, 9919, (2008)

First author: Marashdeh, Ali, Density functional theory study of the TiH2 interaction with a NaAlH4 cluster,
JOURNAL OF PHYSICAL CHEMISTRY C, 112, 15759, (2008)

First author: Fox, Brian J., Solution behavior and structural properties of Cu(I) complexes featuring m-terphenyl isocyanides,
INORGANIC CHEMISTRY, 47, 9010, (2008)

First author: Fan, Jing, On the origin of circular dichroism in trigonal dihedral d(6) complexes of bidentate ligands containing only sigma-orbitals. A qualitative model based on a density functional theory study of Lambda-[Co(en)(3)](3+),
CHIRALITY, 20, 938, (2008)

First author: Bencini, Alessandro, Some considerations on the proper use of computational tools in transition metal chemistry,
INORGANICA CHIMICA ACTA, 361, 3820, (2008)

First author: Dragonetti, Claudia, The role of 5-R-1, 10-phenanthroline (R = CH(3), NO(2)) on the emission properties and second-order NLO response of cationic Ir(III) organometallic chromophores,
INORGANICA CHIMICA ACTA, 361, 4070, (2008)

First author: Conradie, Jeanet, Bonding in Low-Coordinate Environments: Electronic Structure of Distorted Square-Planar Iron-imido Complexes With Pincer-Type Ligands,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 4, 1576, (2008)

First author: Marshall, Delmar, Computational studies of CO and CO+: Density functional theory and time-dependent density functional theory,
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER, 109, 2546, (2008)

First author: Kong, Xiaojian, PARTICULAR MECHANISMS ON INSERTION OF ETHYLENE INTO Zr-H BOND OF Cp2ZrH2: A DFT STUDY,
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 7, 933, (2008)

First author: Lyubimova, Olga, The nature of the metal-nitric oxide bond in the [M(CN)(5)(NO)](q) (M = Cr, Mn, Fe, Ru, Os, and Co) and trans-[Ru(NH3)(4)L(NO)](q) (L = pyrazine, pyridine, N-2, H2O, Cl-, CN-, NO2-) complexes: A bond-energy decomposition analysis,
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 865, 28, (2008)

First author: Li, Qinning, A TD-DFT study on dissociative loss of the axial and equatorial carbonyl for HCo(CO)(4),
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 865, 88, (2008)

First author: Garcia-Fernandez, P., Pseudo-Jahn-Teller origin of the low barrier hydrogen bond in N2H7+,
JOURNAL OF CHEMICAL PHYSICS, 129, 88, (2008)

First author: Domin, Dominik, Breathing orbital valence bond method in diffusion Monte Carlo: C-H bond dissociation of acetylene,
JOURNAL OF PHYSICAL CHEMISTRY A, 112, 8964, (2008)

First author: Tomono, H., Binding between endohedral Na atoms in Si clathrate I; a first principles study,
JOURNAL OF PHYSICS-CONDENSED MATTER, 20, 8964, (2008)

First author: Groysman, Stanislav, A biomimetic approach to oxidized sites in the xanthine oxidoreductase family: Synthesis and stereochemistry of tungsten(VI) analogue complexes,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 12794, (2008)

First author: Bento, A. Patricia, Nucleophilicity and leaving-group ability in frontside and backside S(N)2 reactions,
JOURNAL OF ORGANIC CHEMISTRY, 73, 7290, (2008)

First author: Hu, Shao-Wen, Theoretical mechanism study of UF6 hydrolysis in the gas phase,
JOURNAL OF PHYSICAL CHEMISTRY A, 112, 8877, (2008)

First author: Osorio, E. A., Single-molecule transport in three-terminal devices,
JOURNAL OF PHYSICS-CONDENSED MATTER, 20, 8877, (2008)

First author: Bart, Suzanne C., Carbon dioxide activation with sterically pressured mid- and high-valent uranium complexes,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 130, 12536, (2008)

First author: Fukushima, Akinori, Theoretical study of the hydrogen adsorption on AlB nanowire,
JOURNAL OF POWER SOURCES, 184, 60, (2008)

First author: Seth, Michael, Application of magnetically perturbed time-dependent density functional theory to magnetic circular dichroism. III. Temperature-dependent magnetic circular dichroism induced by spin-orbit coupling,
JOURNAL OF CHEMICAL PHYSICS, 129, 60, (2008)

First author: Liu, Yan-Chun, Theoretical study on a novel series of fullerene-containing organometallics Fe(eta(5)-C55X5)(2) (X = CH, N, B) and their large third-order Nonlinear optical properties,
JOURNAL OF PHYSICAL CHEMISTRY A, 112, 8086, (2008)

First author: Kukovec, Boris-Marko, Pseudopolymorphism in nickel(II) complexes with 6-methylpicolinate. Synthesis, structural, spectroscopic, thermal, and Density Functional Theory studies,
CRYSTAL GROWTH & DESIGN, 8, 3465, (2008)

First author: Rodriguez-Fortea, Antonio, Hydration of hydrogentungstate anions at different pH conditions: A Car-Parrinello molecular dynamics study,