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First author: Alkan, F, Spin-orbit effects on the Te-125 magnetic-shielding tensor: A cluster-based ZORA/DFT investigation, SOLID STATE NUCLEAR MAGNETIC RESONANCE, 95, 6, (2018)
First author: Datsenko, VP, Cyclooctadiene iridium complexes [Cp*Ir(COD)X](+) ( X = Cl, Br, I): Synthesis and application for oxidative coupling of benzoic acid with alkynes, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 874, 7, (2018)
First author: Xemard, M, Lanthanidocenes: Synthesis, Structure, and Bonding of Linear Sandwich Complexes of Lanthanides, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 14433, (2018)
First author: Li, JB, Modulating stability of functionalized fullerene cations [R-C-60](+) with the nature of R-group, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 2385, (2018)
First author: Joy, J, Halogen bond shortens and strengthens the bridge bond of [1.1.1]propellane and the open form of [2.2.2]propellane, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 25792, (2018)
First author: Wessing, J, The Mackay-Type Cluster [Cu43Al12](Cp*)(12): Open-Shell 67-Electron Superatom with Emerging Metal-Like Electronic Structure, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 57, 14630, (2018)
First author: Silva, TC, Structure and bonding in NbX5 X = (F, Cl, Br and I) complexes: a molecular orbital perspective in the C-H bond activation, THEORETICAL CHEMISTRY ACCOUNTS, 137, 14630, (2018)
First author: Lepetit, C, Pentacoordinated, square pyramidal cationic PCP Ni(II) pincer complexes: ELF and QTAIM topological analyses of nickel-triflate interactions, THEORETICAL CHEMISTRY ACCOUNTS, 137, 14630, (2018)
First author: Alkan, F, TD-DFT and TD-DFTB Investigation of the Optical Properties and Electronic Structure of Silver Nanorods and Nanorod Dimers, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 23639, (2018)
First author: Foroutan-Nejad, C, Buckyball Difluoride F-2(-)@C-60(+)-A Single-Molecule Crystal, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 57, 13931, (2018)
First author: Hornung, J, Suppressed Phosphine Dissociation by Polarization Effects on the Donor-Acceptor Bonds in [Ni(PEt3)(4-n) (ECp*)(n)] (E = Al, Ga), INORGANIC CHEMISTRY, 57, 12657, (2018)
First author: Hayami, M, RAQET: Large-scale two-component relativistic quantum chemistry program package, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 2333, (2018)
First author: Kysliak, O, [PtZn2Ge18(Hyp)(8)] (Hyp = Si(SiMe3)(3)): A Neutral Polynuclear Chain Compound with Ge-9(Hyp)(3) Units, INORGANIC CHEMISTRY, 57, 12603, (2018)
First author: Gao, YJ, QM and ONIOM studies on thermally activated delayed fluorescence of copper(I) complexes in gas phase, solution, and crystal, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 24955, (2018)
First author: Cao, GJ, A dinuclear Cu(i)-mediated complex: Theoretical studies of the G(2)Cu(2)(4+) cluster ion, JOURNAL OF CHEMICAL PHYSICS, 149, 24955, (2018)
First author: Heshmat, M, Unraveling the Origin of Solvent Induced Enantioselectivity in the Henry Reaction with Cinchona Thiourea as Catalyst, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 7974, (2018)
First author: Wang, GC, Vinyltrifluoroborate Complexes of Silver Supported by N-Heterocyclic Carbenes, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 122, 4142, (2018)
First author: Kawano, K, An Ethynylene-Bridged Pentacene Dimer: Two-Step Synthesis and Charge-Transport Properties, CHEMISTRY-A EUROPEAN JOURNAL, 24, 14916, (2018)
First author: Ryu, H, Pitfalls in Computational Modeling of Chemical Reactions and How To Avoid Them, ORGANOMETALLICS, 37, 3228, (2018)
First author: Rodriguez, M, Electrocatalytic performance of different cobalt molybdate structures for water oxidation in alkaline media, CRYSTENGCOMM, 20, 5592, (2018)
First author: Huynh, W, Solid-state Sc-45 NMR studies of Cp*Sc-2-X and Cp*2ScX(THF), DALTON TRANSACTIONS, 47, 13063, (2018)
First author: Hu, SX, Theoretical studies on the oxidation states and electronic structures of actinide-borides: AnB(12) (An = Th-Cm) clusters, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 23856, (2018)
First author: Islam, S, Electronic structure and intramolecular interactions in three methoxyphenol isomers, JOURNAL OF CHEMICAL PHYSICS, 149, 23856, (2018)
First author: Mattock, JD, Boron Centres Allow Design, Control and Systematic Tuning of Neutral Homoaromatics for Functionalization Purposes, CHEMPHYSCHEM, 19, 2525, (2018)
First author: Liu, SY, Comprehensive Theoretical Study of Interactions between Ag+ and Polycyclic Aromatic Hydrocarbons, CHEMPHYSCHEM, 19, 2579, (2018)
First author: Stoliaroff, A, PyDEF 2.0: An Easy to Use Post-treatment Software for Publishable Charts Featuring a Graphical User Interface, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 2251, (2018)
First author: Duan, CB, High-Efficiency Blue Dual-Emissive Exciplex Boosts Full-Radiative White Electroluminescence, ADVANCED OPTICAL MATERIALS, 6, 2251, (2018)
First author: Burns, CP, Towards understanding of lanthanide-transition metal bonding: investigations of the first Ce-Fe bonded complex, CHEMICAL COMMUNICATIONS, 54, 10893, (2018)
First author: Yoneya, M, Monolayer Crystal Structure of the Organic Semiconductor 7-Decyl-2-phenyl[1]benzothieno[3,2-b][1]benzothiophene, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 22225, (2018)
First author: Joshi, M, Counter-Intuitive Stability in Actinide-Encapsulated Metalloid Clusters with Broken Aromaticity, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 22469, (2018)
First author: Krivdin, LB, Theoretical calculations of carbon-hydrogen spin-spin coupling constants, PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY, 108, 17, (2018)
First author: Chen, J, H2O2 Oxidation by Fe-III-OOH Intermediates and Its Effect on Catalytic Efficiency, ACS CATALYSIS, 8, 9665, (2018)
First author: Saielli, G, Computational Spectroscopy of Ionic Liquids for Bulk Structure Elucidation, ADVANCED THEORY AND SIMULATIONS, 1, 9665, (2018)
First author: Zawadzka, A, Diagnostic and control of linear and nonlinear optical effects in selected self-assembled metallophthalocyanine chlorides nanostructures, DYES AND PIGMENTS, 157, 151, (2018)
First author: Miller, SA, A methodology for the photocatalyzed radical trifluoromethylation of indoles: A combined experimental and computational study, JOURNAL OF FLUORINE CHEMISTRY, 214, 94, (2018)
First author: Herman, J, Synthesis and properties of chosen 4-butyl-phenyltolane derivatives – On the influence of core substitution on birefringence, mesomorphic and dielectric properties, JOURNAL OF MOLECULAR LIQUIDS, 267, 511, (2018)
First author: Tahtinen, P, New Sulfur-Containing Polyarsenicals from the New Caledonian Sponge Echinochalina bargibanti, MARINE DRUGS, 16, 511, (2018)
First author: Mazalov, LN, Investigation of electronic structure of {Nb2S4}(4+) clusters by XES, XPS and DFT calculations, POLYHEDRON, 153, 268, (2018)
First author: Zhang, Y, Insights on decomposition process of c-C4F8 and c-C4F8/N-2 mixture as substitutes for SF6, ROYAL SOCIETY OPEN SCIENCE, 5, 268, (2018)
First author: Zaiter, A, Electronic structure and energy decomposition of binuclear transition metal complexes containing beta-diketiminate and imido ligands: spin state and metal’s nature effects, STRUCTURAL CHEMISTRY, 29, 1307, (2018)
First author: Ali, SM, Role of Ligand Straining in Complexation of Eu3+-Am3+ Ions by TPEN and PPDEN, Scalar Relativistic DFT Exploration in Conjunction with COSMO-RS, ACS OMEGA, 3, 13104, (2018)
First author: Saha, R, Stabilization of Boron-Boron Triple Bonds by Mesoionic Carbenes, ACS OMEGA, 3, 13720, (2018)
First author: Hu, SX, Electronic Structure and Chemical Bonding of [AmO2(H2O)(n)](2+/1+), ACS OMEGA, 3, 13902, (2018)
First author: Chong, DP, Computational study of polarizability anisotropies, CANADIAN JOURNAL OF CHEMISTRY, 96, 934, (2018)
First author: Michalczyk, M, Theoretical modeling of argentophilic interactions in [Ag(CN)(2)(-)](3) trimer found in a copper(II) complex of cis-1,2-diaminocyclohexane (Dach), [Cu (Dach)(2)-Ag(CN)(2)-Cu(Dach)(2)][Ag(CN)(2)](3), CHEMICAL PHYSICS LETTERS, 709, 11, (2018)
First author: Luo, YF, Influence of restricted rotation of small-sized substituent on phosphorescence efficiency for Pt(II) complexes: A theoretical investigation, ORGANIC ELECTRONICS, 61, 25, (2018)
First author: Wu, QY, Insight into the nature of M-C bonding in the lanthanide/actinide-biscarbene complexes: a theoretical perspective, DALTON TRANSACTIONS, 47, 12718, (2018)
First author: Moitra, T, Intersystem crossing rate dependent dual emission and phosphorescence from cyclometalated platinum complexes: a second order cumulant expansion based approach, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 23244, (2018)
First author: Bennett, JA, Electrochemical Atomic Force Microscopy and First-Principles Calculations of Ferriprotoporphyrin Adsorption and Polymerization, LANGMUIR, 34, 11335, (2018)
First author: Price, JS, [(dmpe)(2)MnH(C2H4)] as a Source of a Low-Coordinate Ethyl Manganese(I) Species: Reactions with Primary Silanes, H-2, and Isonitriles, ORGANOMETALLICS, 37, 3010, (2018)
First author: Xie, Q, Probing the Strongest Aromatic Cyclopentadiene Ring by Hyperconjugation, ORGANOMETALLICS, 37, 3219, (2018)
First author: Saraiva, MS, Molybdenum(II) Complexes with -Diimines: Catalytic Activity in Organic and Ionic Liquid Solvents, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 37, 3922, (2018)
First author: Smolentsev, G, Structure of the Co-I Intermediate of a Cobalt Pentapyridyl Catalyst for Hydrogen Evolution Revealed by Time-Resolved X-ray Spectroscopy, CHEMSUSCHEM, 11, 3087, (2018)
First author: Zhou, YM, Pyrrolopyrrole aza boron dipyrromethene based two-photon fluorescent probes for subcellular imaging, JOURNAL OF MATERIALS CHEMISTRY B, 6, 5570, (2018)
First author: Zierkiewicz, W, Regium bonds between Mn clusters ( M = Cu, Ag, Au and n=2-6) and nucleophiles NH3 and HCN, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22498, (2018)
First author: Ji, LF, Theoretical Study on the Electronic Structures and Charge Transport Properties of a Series of Rubrene Derivatives, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 21226, (2018)
First author: Jana, G, Noble Gas Inserted Metal Acetylides (Metal = Cu, Ag, Au), JOURNAL OF PHYSICAL CHEMISTRY A, 122, 7391, (2018)
First author: Schneider, FSS, How Do Secondary Phosphine Oxides Interact with Silver Nanoclusters? Insights from Computation, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 21449, (2018)
First author: Ortolan, AO, Helicenes as Molecular Tweezers in the Formation of Cation- Complexes. Bonding and Circular Dichroism Properties from Relativistic DFT Calculations, CHEMPHYSCHEM, 19, 2321, (2018)
First author: Majumder, A, Exohedral complexation of B-39(-) with ECp*+ half-sandwich complexes (E=Si Ge, Sn, Pb): A DFT study, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1140, 49, (2018)
First author: Pustula, K, Thermal decomposition of oxetan-2-one molecule in the light of DFT and CASPT2 modelling, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1140, 98, (2018)
First author: Sruthi, PK, Pentavalent phosphorus as a unique phosphorus donor in POCl3 homodimer and POCl3-H2O heterodimer: matrix isolation infrared spectroscopic and computational studies, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 22058, (2018)
First author: Heshmat, M, H-2 Cleavage by Frustrated Lewis Pairs Characterized by the Energy Decomposition Analysis of Transition States: An Alternative to the Electron Transfer and Electric Field Models, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 7202, (2018)
First author: Bhattacharjee, R, Understanding Thermal and Photochemical Aryl-Aryl Cross-Coupling by the Au-I/Au-III Redox Couple, CHEMISTRY-A EUROPEAN JOURNAL, 24, 13636, (2018)
First author: Jash, M, Preparation of gas phase naked silver cluster cations outside a mass spectrometer from ligand protected clusters in solution, NANOSCALE, 10, 15714, (2018)
First author: Dyduch, K, Exploring the Conformational Space of Cobalt(III)-Salen Catalyst for CO2/Epoxide Copolymerization: Effect of Quaternary Ammonium Salts on Preference of Alternative Isomers, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 1854, (2018)
First author: Luo, YF, Unveiling the Dual Emission Photo-Deactivation Mechanism of a Neutral Heteroleptic Iridium (III) Complex, CHEMPHYSCHEM, 19, 2200, (2018)
First author: Rudolph, J, Revisiting the Dependence of Cu K-Edge X-ray Absorption Spectra on Oxidation State and Coordination Environment, INORGANIC CHEMISTRY, 57, 10591, (2018)
First author: Yan, X, DFT/TDDFT insight into the impact of ring size of the NHC chelating unit of high effective phosphorescent Platinum (II) complexes, APPLIED ORGANOMETALLIC CHEMISTRY, 32, 10591, (2018)
First author: Eising, S, Highly Stable and Selective Tetrazines for the Coordination-Assisted Bioorthogonal Ligation with Vinylboronic Acids, BIOCONJUGATE CHEMISTRY, 29, 3054, (2018)
First author: Huang, ZW, Simultaneous elimination of cationic uranium(vi) and anionic rhenium(vii) by graphene oxide-poly(ethyleneimine) macrostructures: a batch, XPS, EXAFS, and DFT combined study, ENVIRONMENTAL SCIENCE-NANO, 5, 2077, (2018)
First author: Altarawneh, M, Introducing Quantum Chemistry in Chemical Engineering Curriculum, JOURNAL OF CHEMICAL EDUCATION, 95, 1562, (2018)
First author: Barrera, M, The role of lithium cations on the photochemistry of ruthenium complexes in dye-sensitized solar cells: A TDDFT study with the BCL model, JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 364, 510, (2018)
First author: Hakkar, F, Predicted Structures and Electronic Properties of Gallium-Indium Clusters GamInn-m (n=4, 6, 8 and m < n): A Density Functional Study, JOURNAL OF STRUCTURAL CHEMISTRY, 59, 997, (2018)
First author: de Rezende, FMP, Probing long-range spin-spin coupling constants in 2-halo-substituted cyclohexanones and cyclohexanethiones: The role of solvent and stereoelectronic effects, MAGNETIC RESONANCE IN CHEMISTRY, 56, 810, (2018)
First author: Conradie, J, Novel dichloro(bis{2-[1-(4-methylphenyl)-1H-1,2,3-triazol-4-yl-kappa N-3] pyridine-kappa N})metal(II) coordination compounds of seven transition metals (Mn, Fe, Co, Ni, Cu, Zn and Cd), POLYHEDRON, 151, 243, (2018)
First author: Demissie, TB, Rare and Nonexistent Nitrosyls: Periodic Trends and Relativistic Effects in Ruthenium and Osmium Porphyrin- Based {MNO}(7) Complexes, ACS OMEGA, 3, 10513, (2018)
First author: Schnappinger, T, Intersystem Crossing as a Key Component of the Nonadiabatic Relaxation Dynamics of Bithiophene and Terthiophene, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 4530, (2018)
First author: Mitoraj, MP, London Dispersion Forces in Crystal Packing of Thiourea Derivatives, CRYSTAL GROWTH & DESIGN, 18, 5385, (2018)
First author: Lam, E, Understanding Trends in Al-27 Chemical Shifts and Quadrupolar Coupling Constants in Chloroalkyl Aluminum [AlClx(Me)(3-x)](n=1 or 2) Compounds, HELVETICA CHIMICA ACTA, 101, 5385, (2018)
First author: Wodrich, MD, Expedited Screening of Active and Regioselective Catalysts for the Hydroformylation Reaction, HELVETICA CHIMICA ACTA, 101, 5385, (2018)
First author: Mondal, S, Planar ten-membered 10-pi-electron aromatic (CH)(5)(XH)(5) {X = Ge, Sn} systems, JOURNAL OF MOLECULAR MODELING, 24, 5385, (2018)
First author: Chen, XY, Simultaneous In Situ Monitoring of Trimethoxysilane Hydrolysis Reactions Using Raman, Infrared, and Nuclear Magnetic Resonance (NMR) Spectroscopy Aided by Chemometrics and Ab Initio Calculations, APPLIED SPECTROSCOPY, 72, 1404, (2018)
First author: Ahumada, G, Novel Co(II), Ni(II) and Cu(II) complexes involving a 2-thienyl and trifluoromethyl containing symmetrically-substituted tetradentate Schiff-base ligand: Syntheses, structures, electrochemical and computational studies, POLYHEDRON, 151, 279, (2018)
First author: Gayfulin, YM, Electron-rich bioctahedral rhenium chalcohalide clusters [Re12CS14(mu-S)(3)Cl-6](8-) and [Re12CS14(mu-S)(3)Br-6](8-) : Synthesis, structure and properties, POLYHEDRON, 151, 426, (2018)
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First author: Bortoli, M, Oxidation of organic diselenides and ditellurides by H2O2 for bioinspired catalyst design, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 20874, (2018)
First author: Machat, MR, Behind the Scenes of Group 4 Metallocene Catalysis: Examination of the Metal-Carbon Bond, ORGANOMETALLICS, 37, 2690, (2018)
First author: Zhang, NX, Theoretical Investigations on Molecular Packing Motifs and Charge Transport Properties of a Family of Trialkylsilylethynyl-Modified Pentacenes/Anthradithiophenes, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 18880, (2018)
First author: Gieseking, RLM, Benchmarking Semiempirical Methods To Compute Electrochemical Formal Potentials, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 6809, (2018)
First author: Sprague-Klein, EA, Photoinduced Plasmon-Driven Chemistry in trans-1,2-Bis(4-pyridyl)ethylene Gold Nanosphere Oligomers, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 10583, (2018)
First author: Salomon, W, Bicapped Keggin polyoxomolybdates: discrete species and experimental and theoretical investigations on the electronic delocalization in a chain compound, DALTON TRANSACTIONS, 47, 10636, (2018)
First author: Martinez, JP, Regioselectivity of the Pauson-Khand reaction in single-walled carbon nanotubes, NANOSCALE, 10, 15078, (2018)
First author: Aray, Y, Exploring the electron density localization in MoS2 nanoparticles using a localized-electron detector: Unraveling the origin of the one-dimensional metallic sites on MoS2 catalysts, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 20417, (2018)
First author: Alkorta, I, A theoretical study of perovskites related to CH3NH3PbX3 (X = F, Cl, Br, I), NEW JOURNAL OF CHEMISTRY, 42, 13889, (2018)
First author: Frances-Monerris, A, Synthesis and Computational Study of a Pyridylcarbene Fe(II) Complex: Unexpected Effects of fac/mer Isomerism in Metal-to-Ligand Triplet Potential Energy Surfaces, INORGANIC CHEMISTRY, 57, 10431, (2018)
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First author: Chang, CK, Improved Directional Hydrogen Bonding Interactions for the Prediction of Activity Coefficients with COSMO-SAC, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 57, 11229, (2018)
First author: Llancalahuen, FM, New Properties of a Bioinspired Pyridine Benzimidazole Compound as a Novel Differential Staining Agent for Endoplasmic Reticulum and Golgi Apparatus in Fluorescence Live Cell Imaging, FRONTIERS IN CHEMISTRY, 6, 11229, (2018)
First author: Surukonti, N, Mono substituted pyrenes as multifunctional materials for OLED: Analysis of the substituent effects on the charge transport properties using DFT methods, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1138, 48, (2018)
First author: Talbi-Ingrachen, F, DFT investigation of methane metathesis with L(2)AnCH(3) actinide complexes catalysts (L = Cl, Cp, Cp*; An = Ac, Th, Pa, U, Np, Pu), COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1138, 123, (2018)
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First author: Sahoo, S, Graphene Supported Single Atom Transition Metal Catalysts for Methane Activation, CHEMCATCHEM, 10, 3229, (2018)
First author: Wang, Y, Strategies on Cyclometalating Ligand Substitution of Several Ir(III) Complexes: Theoretical Investigation of Different Molecular Behaviors, ORGANOMETALLICS, 37, 2491, (2018)
First author: Kharitono, VB, Indenyl Rhodium Complexes with Arene Ligands: Synthesis and Application for Reductive Amination, ORGANOMETALLICS, 37, 2553, (2018)
First author: Foroutan-Nejad, C, Isocorroles as Homoaromatic NIR-Absorbing Chromophores: A First Quantum Chemical Study, SCIENTIFIC REPORTS, 8, 2553, (2018)
First author: Poggel, C, Relativistic Effects on Donor-Acceptor Interactions in Coinage Metal Carbonyl Complexes [TM(CO)(n)](+) (TM=Cu, Ag, Au; n=1, 2), CHEMISTRY-A EUROPEAN JOURNAL, 24, 11675, (2018)
First author: Kaufmann, C, Discrete pi-Stacks of Perylene Bisimide Dyes within Folda-Dimers: Insight into Long- and Short-Range Exciton Coupling, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 9986, (2018)
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First author: Ramanantoanina, H, A DFT-based theoretical model for the calculation of spectral profiles of lanthanide M-4(,5)-edge x-ray absorption, JOURNAL OF CHEMICAL PHYSICS, 149, 10354, (2018)
First author: Grabowski, SJ, Coordination of Be and Mg Centres by HCN Ligands – Be…N and Mg…N Interactions, CHEMPHYSCHEM, 19, 1830, (2018)
First author: Chyba, J, Through-Space Paramagnetic NMR Effects in Host-Guest Complexes: Potential Ruthenium(III) Metallodrugs with Macrocyclic Carriers, INORGANIC CHEMISTRY, 57, 8735, (2018)
First author: Jeremias, L, Interplay of Through-Bond Hyperfine and Substituent Effects on the NMR Chemical Shifts in Ru(III) Complexes, INORGANIC CHEMISTRY, 57, 8748, (2018)
First author: Jiang, F, Redox Interconversion between Cobalt(III) Thiolate and Cobalt(II) Disulfide Compounds, INORGANIC CHEMISTRY, 57, 8796, (2018)
First author: van Niekerk, DME, A DFT Mechanistic Study of the trans-[(OsO2)-O-VI(OH)(4)](2-) and [(OsO4)-O-VIII(OH)(n)](n-) (n = 1, 2 cis) Comproportionation Proton-Coupled Electron Transfer Reaction, INORGANIC CHEMISTRY, 57, 8909, (2018)
First author: Hoseini, SJ, A Bridging Peroxide Complex of Platinum(IV), INORGANIC CHEMISTRY, 57, 8951, (2018)
First author: Szell, PMJ, Comparing the Halogen Bond to the Hydrogen Bond by Solid-State NMR Spectroscopy: Anion Coordinated Dimers from 2-and 3-Iodoethynylpyridine Salts, CHEMISTRY-A EUROPEAN JOURNAL, 24, 11364, (2018)
First author: Nagurniak, GR, The ability of Ex(2)Box(4+) to interact with guests containing -electron-rich and -electron-poor moieties, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 118, 11364, (2018)
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First author: Wang, Y, A complete evaluation from theoretical aspect on the phosphorescent efficiency improvement through ancillary ligands modifications of a blue Ir (III) complex, ORGANIC ELECTRONICS, 59, 293, (2018)
First author: Murcia, RA, Development of Antibacterial and Antifungal Triazole Chromium(III) and Cobalt(II) Complexes: Synthesis and Biological Activity Evaluations, MOLECULES, 23, 293, (2018)
First author: Jiang, T, Accurate Quantum Mechanics/Molecular Mechanics Simulation of Aqueous Solutions with Tailored Molecular Mechanics Models, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 3943, (2018)
First author: Wen, J, Magnetic circular dichroism of an unaromatic planar [8]annulene, JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 31, 3943, (2018)
First author: Barroso, J, Bonding and Mobility of Alkali Metals in Helicenes, CHEMISTRY-A EUROPEAN JOURNAL, 24, 11227, (2018)
First author: Conradie, MM, An experimental and DFT study of the packing and structure of dithenoylmethane monocarbonylphosphine Rhodium(I) complex [Rh((C4H3S)COCHCO(C4H3S))(CO)(PPh3)], JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 83, 33, (2018)
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First author: Carreno, A, Two New Fluorinated Phenol Derivatives Pyridine Schiff Bases: Synthesis, Spectral, Theoretical Characterization, Inclusion in Epichlorohydrin-beta-Cyclodextrin Polymer, and Antifungal Effect, FRONTIERS IN CHEMISTRY, 6, 8221, (2018)
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First author: Qiao, N, The dual-luminescence mechanism of the ESIPT chemosensor tetrasubstituted imidazole core compound: a TDDFT study, NEW JOURNAL OF CHEMISTRY, 42, 11804, (2018)
First author: Todisco, S, P-31 and Pt-195 solid-state NMR and DFT studies on platinum(I) and platinum(II) complexes, DALTON TRANSACTIONS, 47, 8884, (2018)
First author: Jana, G, Cyanide-isocyanide isomerization: stability and bonding in noble gas inserted metal cyanides (metal = Cu, Ag, Au), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 18491, (2018)
First author: Xue, H, Novel carbon quantum dots for fluorescent detection of phenol and insights into the mechanism, NEW JOURNAL OF CHEMISTRY, 42, 11485, (2018)
First author: Chauhan, V, Strong Effect of Organic Ligands on the Electronic Structure of Metal-Chalcogenide Clusters, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 6014, (2018)
First author: Sengul, O, Photophysical Properties of Novel Two-Photon Absorbing Dyes: Assessing Their Possible Use for Singlet Oxygen Generation, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 16315, (2018)
First author: Senanayake, RD, Theoretical Investigation of Relaxation Dynamics in Au-38(SH)(24) Thiolate-Protected Gold Nanoclusters, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 16380, (2018)
First author: Dalla Tiezza, M, Group 9 Metallacyclopentadienes as Key Intermediates in [2+2+2] Alkyne Cyclotrimerizations. Insight from Activation Strain Analyses, CHEMPHYSCHEM, 19, 1766, (2018)
First author: Gaggioli, CA, Theoretical Investigation of Plutonium-Based Single-Molecule Magnets, INORGANIC CHEMISTRY, 57, 8098, (2018)
First author: Tondreau, AM, A Pseudotetrahedral Uranium(V) Complex, INORGANIC CHEMISTRY, 57, 8106, (2018)
First author: Tsitovich, PB, Low-Spin Fe(III) Macrocyclic Complexes of Imidazole-Appended 1,4,7-Triazacyclononane as Paramagnetic Probes, INORGANIC CHEMISTRY, 57, 8364, (2018)
First author: Vermeeren, P, Arylic C-X Bond Activation by Palladium Catalysts: Activation Strain Analyses of Reactivity Trends, SCIENTIFIC REPORTS, 8, 8364, (2018)
First author: Gladysz-Plaska, A, The use of halloysite functionalized with isothiouronium salts as an organic/inorganic hybrid adsorbent for uranium(VI) ions removal, JOURNAL OF HAZARDOUS MATERIALS, 354, 133, (2018)
First author: Diaz-Uribe, CE, Photocatalytic degradation of methylene blue by the Anderson-type polyoxomolybdates/TiO2 thin films, POLYHEDRON, 149, 163, (2018)
First author: Gloriozov, IP, 1,6-Methano[10]annulene as prospective organometallic ligand from the annulene family: A DFT study of transition metal pi-complexes and their inter-ring haptotropic rearrangements, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 867, 306, (2018)
First author: Notario-Estevez, A, Decoding the role of encapsulated ions in the electronic and magnetic properties of mixed-valence polyoxovanadate capsules {X@V22O54} (X = ClO4-, SCN-, VO2F2-): a combined theoretical approach, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 17847, (2018)
First author: Bouchouit, M, Synthesis, X-ray structure, in silico calculation, and carbonic anhydrase inhibitory properties of benzylimidazole metal complexes, JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY, 33, 1150, (2018)
First author: Zauliczny, M, Bonding in Phosphanylphosphinidene Complexes of Transition Metals and their Correlation with Structures, P-31 NMR Spectra, and Reactivities, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 33, 3131, (2018)
First author: Reber, AC, Co6Se8(PEt3)(6) superatoms as tunable chemical dopants for two-dimensional semiconductors, NPJ COMPUTATIONAL MATERIALS, 4, 3131, (2018)
First author: Ortolan, AO, Anion Recognition by Organometallic Calixarenes: Analysis from Relativistic DFT Calculations, ORGANOMETALLICS, 37, 2167, (2018)
First author: Ito, S, Observation of a Metastable P-Heterocyclic Radical by Muonium Addition to a 1,3-Diphosphacyclobutane-2,4-diyl, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 57, 8608, (2018)
First author: Liu, HY, Strategy to modulate the -bridged units in bis(4-methoxyphenyl)amine-based hole-transporting materials for improvement of perovskite solar cell performance, JOURNAL OF MATERIALS CHEMISTRY C, 6, 6816, (2018)
First author: Song, YB, Single-ligand exchange on an Au-Cu bimetal nanocluster and mechanism, NANOSCALE, 10, 12093, (2018)
First author: Groenewald, F, Ligand-driven formation of halogen bonds involving Au(I) complexes, NEW JOURNAL OF CHEMISTRY, 42, 10529, (2018)
First author: Lee, J, Sigma-hole interactions in the molecular and crystal structures of N-boryl benzo-2,1,3-selenadiazoles, NEW JOURNAL OF CHEMISTRY, 42, 10555, (2018)
First author: Thompson, S, The intersystem crossing of a cyclic (alkyl)(amino) carbene gold (i) complex, JOURNAL OF CHEMICAL PHYSICS, 149, 10555, (2018)
First author: Martins, FF, Irreversible Magnetic Behaviour Caused by the Thermosalient Phenomenon in an Iron(III) Spin Crossover Complex, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 149, 2976, (2018)
First author: Burns, CP, Structure and Magnetization Dynamics of Dy-Fe and Dy-Ru Bonded Complexes, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 57, 8144, (2018)
First author: Pan, S, Bonding in Binuclear Carbonyl Complexes M-2(CO)(9) (M = Fe, Ru, Os), INORGANIC CHEMISTRY, 57, 7780, (2018)
First author: Wang, YP, A 2D covalent organic framework as a sensor for detecting formaldehyde, JOURNAL OF MOLECULAR MODELING, 24, 7780, (2018)
First author: Smolentsev, G, Pump-probe XAS investigation of the triplet state of an Ir photosensitizer with chromenopyridinone ligands, PHOTOCHEMICAL & PHOTOBIOLOGICAL SCIENCES, 17, 896, (2018)
First author: Stasyuk, OA, Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 3440, (2018)
First author: Chirita, P, Inhibitory effect of three phenacyl derivatives on the oxidation of sphalerite (ZnS) in air-equilibrated acidic solution, CORROSION SCIENCE, 138, 154, (2018)
First author: Leroy, C, Linear dicoordinate beryllium: a Be-9 solid-state NMR study of a discrete zero-valent s-block beryllium complex, CANADIAN JOURNAL OF CHEMISTRY, 96, 646, (2018)
First author: de Oliveira, AZ, All-electron triple zeta basis sets for the actinides, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1135, 28, (2018)
First author: Baron, M, Di(N-heterocyclic carbene) gold(III) imidate complexes obtained by oxidative addition of N-halosuccinimides, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 866, 144, (2018)
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First author: Liu, XY, Early-Time Excited-State Relaxation Dynamics of Iridium Compounds: Distinct Roles of Electron and Hole Transfer, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 5518, (2018)
First author: Drideh, S, Electronic structure and structural diversity in indenyl in heterobinuclear transition-metal half-sandwich complexes, THEORETICAL CHEMISTRY ACCOUNTS, 137, 5518, (2018)
First author: Rungthanaphatsophon, P, Phosphorano-Stabilized Carbene Complexes with Short Thorium(IV)- and Uranium(IV)-Carbon Bonds, ORGANOMETALLICS, 37, 1884, (2018)
First author: Gosweiner, C, Tuning Nuclear Quadrupole Resonance: A Novel Approach for the Design of Frequency-Selective MRI Contrast Agents, PHYSICAL REVIEW X, 8, 1884, (2018)
First author: Yepes, D, Hydrogenation of Multiple Bonds by Geminal Aminoborane-Based Frustrated Lewis Pairs, CHEMISTRY-A EUROPEAN JOURNAL, 24, 8833, (2018)
First author: Li, ZZ, Compounds with Rare Gas-Selenium/Tellurium Bonds: A Theoretical Investigation on FRgLF(n) and FRgLF(n-1)(+)(Rg = Kr-Rn, L = Se and Te, n=1, 3, and 5), JOURNAL OF PHYSICAL CHEMISTRY A, 122, 5445, (2018)
First author: Mu, XL, Theoretical study on the effective dehydrochlorination of 1,2-dichloroethane catalyzed by tetraalkylphosphonium chlorides: electrostatically controlled reactivity, NEW JOURNAL OF CHEMISTRY, 42, 10084, (2018)
First author: Foppa, L, Electronic Structure-Reactivity Relationship on Ruthenium Step-Edge Sites from Carbonyl C-13 Chemical Shift Analysis, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 9, 3348, (2018)
First author: Chernyy, V, Direct IR Spectroscopic Detection of a Low-Lying Electronic State in a Metal Carbide Cluster, CHEMPHYSCHEM, 19, 1424, (2018)
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First author: Kobera, L, The Nature of Chemical Bonding in Lewis Adducts as Reflected by Al-27 NMR Quadrupolar Coupling Constant: Combined Solid-State NMR and Quantum Chemical Approach, INORGANIC CHEMISTRY, 57, 7428, (2018)
First author: Ferreira, T, Ba3Fe1.56Ir1.44O9: A Polar Semiconducting Triple Perovskite with Near Room Temperature Magnetic Ordering, INORGANIC CHEMISTRY, 57, 7362, (2018)
First author: Venkataramanan, NS, Unravelling the nature of binding of cubane and substituted cubanes within cucurbiturils: A DFT and NCI study, JOURNAL OF MOLECULAR LIQUIDS, 260, 18, (2018)
First author: Ramakrishnan, S, Origin of beta-agostic interaction in d(0) transition metal alkyl complexes: Influence of ligands, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 865, 37, (2018)
First author: Arsenov, MA, (Indenyl)rhodacarboranes. Electronic versus steric effects on the conformation of cyclic ligands, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 865, 45, (2018)
First author: Lu, MM, F-19 Magic Angle Spinning NMR Spectroscopy and Density Functional Theory Calculations of Fluorosubstituted Tryptophans: Integrating Experiment and Theory for Accurate Determination of Chemical Shift Tensors, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 6148, (2018)
First author: Joshi, M, Theoretical investigation of M@Pb-12(2-) and M@Sn-12(2-) Zintl clusters (M = Lrn+, Lun+, La3+, Ac3+ and n=0, 1, 2, 3), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 15253, (2018)
First author: Racioppi, S, Electron Density Analysis of Metal Clusters with Semi-Interstitial Main Group Atoms. Chemical Bonding in [Co6X(CO)(16)](-) Species, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 5004, (2018)
First author: Claveria-Cadiz, F, Survey of short and long cuprophilic d(10)-d(10) contacts for tetranuclear copper clusters. Understanding of bonding and ligand role from a planar superatom perspective, NEW JOURNAL OF CHEMISTRY, 42, 8874, (2018)
First author: Wu, WC, Thermodynamic and spectroscopic study on the solvation and complexation behavior of Ln( III) in ionic liquids: binding of Ln( III) with CMPO in C4mimNTf2, NEW JOURNAL OF CHEMISTRY, 42, 9098, (2018)
First author: Hamlin, TA, Nucleophilic Substitution (S(N)2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent, CHEMPHYSCHEM, 19, 1315, (2018)
First author: Wang, Y, Comprehensive Investigation into Luminescent Properties of Ir(III) Complexes: An Integrated Computational Study of Radiative and Nonradiative Decay Processes, INORGANIC CHEMISTRY, 57, 6561, (2018)
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First author: Zhai, SC, Density functional theory study on the stability, electronic structure and absorption spectrum of small size g-C3N4 quantum dots, COMPUTATIONAL MATERIALS SCIENCE, 148, 149, (2018)
First author: Pinilla-Herrero, I, High Zn/Al ratios enhance dehydrogenation vs hydrogen transfer reactions of Zn-ZSM-5 catalytic systems in methanol conversion to aromatics, JOURNAL OF CATALYSIS, 362, 146, (2018)
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First author: Zuo, K, A potential strategy used for controlling the phosphorescence quantum yield of cyclometalated (CC) platinum(II) NHC complexes: The theoretical insight, ORGANIC ELECTRONICS, 57, 367, (2018)
First author: Lee, J, Microscopy with a single-molecule scanning electrometer, SCIENCE ADVANCES, 4, 367, (2018)
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First author: Bircher, MP, Plane-Wave Implementation and Performance of a-la-Carte Coulomb-Attenuated Exchange-Correlation Functionals for Predicting Optical Excitation Energies in Some Notorious Cases, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 3184, (2018)
First author: Boulebd, H, New highly fluorescent hybrids (benz)imidazol-2-aminonicotinonitrile and-2-aminoisophthalonitrile: synthesis, characterization, fluorescence study, and theoretical calculations, MONATSHEFTE FUR CHEMIE, 149, 1125, (2018)
First author: Naili, N, Structural diversity of homobinuclear transition metal complexes of the phenazine ligand: theoretical investigation, STRUCTURAL CHEMISTRY, 29, 725, (2018)
First author: Toor, RA, Synthesis, computational study and characterization of a 3-{[2,3-diphenylquinoxalin-6-yl]diazenyl}-4-hydroxy-2H-chromen-2-one azo dye for dye-sensitized solar cell applications, JOURNAL OF COMPUTATIONAL ELECTRONICS, 17, 821, (2018)
First author: Kubacek, P, Laser ablation synthesis of arsenic-phosphide AsmPn clusters from As-P mixtures. Laser desorption ionisation with quadrupole ion trap time-of-flight mass spectrometry: The mass spectrometer as a synthesizer, RAPID COMMUNICATIONS IN MASS SPECTROMETRY, 32, 789, (2018)
First author: Cerreia Vioglio, P, Br-79/81 nuclear quadrupole resonance spectroscopic characterization of halogen bonds in supramolecular assemblies, CHEMICAL SCIENCE, 9, 4555, (2018)
First author: Moroz, IB, Discerning gamma-Alumina Surface Sites with Nitrogen-15 Dynamic Nuclear Polarization Surface Enhanced NMR Spectroscopy of Adsorbed Pyridine, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 10871, (2018)
First author: Karimova, NV, Chiroptical Activity in BINAP- and DIOP-Stabilized Octa- and Undecagold Clusters, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 11051, (2018)
First author: Ly, HGT, Superactivity of MOF-808 toward Peptide Bond Hydrolysis, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 6325, (2018)
First author: Sorbelli, D, Ligand Effect on Bonding in Gold(III) Carbonyl Complexes, INORGANIC CHEMISTRY, 57, 6161, (2018)
First author: Buades, B, Dispersive soft x-ray absorption fine- structure spectroscopy in graphite with an attosecond pulse, OPTICA, 5, 502, (2018)
First author: Li, ZZ, B(4)Rg&ITn&IT2+ (Rg = He similar to Rn, &ITn&IT=1-4): In quest of the potential trapping ability of the aromatic B-4(2+) ring, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 118, 502, (2018)
First author: Unsleber, JP, SERENITY: A Subsystem Quantum Chemistry Program, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 788, (2018)
First author: Pan, S, Planar pentacoordinate carbon in CGa5+ derivatives, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 12350, (2018)
First author: Kong, XH, Insight into the Extraction Mechanism of Americium(III) over Europium(III) with Pyridylpyrazole: A Relativistic Quantum Chemistry Study, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 4499, (2018)
First author: Kikuchi, M, Reactivity of a (Benzene)Ruthenium(II) Cation on a Di-lacunary -Keggin-Type Silicotungstate and Synthesis of a Mono-(Benzene)Ruthenium(II)-Attached -Keggin-Type Silicotungstate, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 122, 1778, (2018)
First author: Kelley, MP, Bond Covalency and Oxidation State of Actinide Ions Complexed with Therapeutic Chelating Agent 3,4,3-LI(1,2-HOPO), INORGANIC CHEMISTRY, 57, 5352, (2018)
First author: Allan, M, Dissociative electron attachment and electronic excitation in Fe(CO)(5), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 11692, (2018)
First author: Yang, T, Dative versus electron-sharing bonding in N-oxides and phosphane oxides R3EO and relative energies of the R2EOR isomers (E = N, P; R = H, F, Cl, Me, Ph). A theoretical study, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 11856, (2018)
First author: Peuravaara, P, Chemical shift extremum of Xe-129(aq) reveals details of hydrophobic solvation, SCIENTIFIC REPORTS, 8, 11856, (2018)
First author: Charistos, ND, Induced Magnetic Field of Fullerenes: Role of sigma- and pi- Contributions to Spherical Aromatic, Nonaromatic, and Antiaromatic Character in C-60(q)(q =+10, 0,-6,-12), and Related Alkali-Metal Decorated Building Blocks, Li12C60 and Na6C60, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 9688, (2018)
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First author: Grabowski, SJ, Tetrel Bonds with -Electrons Acting as Lewis BasesTheoretical Results and Experimental Evidences, MOLECULES, 23, 9688, (2018)
First author: Loan, HTP, Theoretically predicted divalent silicon(0) compounds: Structures and chemical bonding of silylone in molybdenum pentacarbonyl complexes [Mo(CO)(5)-Si(XCp*)(2)] (X = B-Tl), COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1131, 13, (2018)
First author: Tsipis, AC, Interaction of Elemental Mercury with a Diverse Series of pi-Organic Substrates Probed by Computational Methods: Is Mercury Fixation Possible?, ACS EARTH AND SPACE CHEMISTRY, 2, 451, (2018)
First author: Senthilnathan, D, Are cucurbiturils better drug carriers for bent metallocenes? Insights from theory, JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, 23, 413, (2018)
First author: Cowie, BE, M-H-BR3 and M-Br-BR3 interactions in rhodium and nickel complexes of an ambiphilic phosphine-thioether-borane ligand, CANADIAN JOURNAL OF CHEMISTRY, 96, 484, (2018)
First author: Ouilia, S, Synthesis, crystal structure, magnetic properties and DFT calculations of new dihydroxo-bridged binuclear chromium(III) based on monodentate mixed ligand, INORGANICA CHIMICA ACTA, 476, 54, (2018)
First author: Cui, JY, Effects of thiophene substituents on hole-transporting properties of dipolar chromophores for perovskite solar cells, JOURNAL OF MATERIALS SCIENCE, 53, 6626, (2018)
First author: Viesser, RV, The halogen effect on the C-13 NMR chemical shift in substituted benzenes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 11247, (2018)
First author: Day, PN, Theoretical Analysis of Optical Absorption and Emission in Mixed Noble Metal Nanoclusters, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 4058, (2018)
First author: Liu, JC, Heterogeneous Fe-3 single-cluster catalyst for ammonia synthesis via an associative mechanism, NATURE COMMUNICATIONS, 9, 4058, (2018)
First author: Zhang, HZ, Electronic structure and luminescence properties of unique complexes: cyclometalated iridium(III) chelated by o-carboranyl-pyridine ligands, NEW JOURNAL OF CHEMISTRY, 42, 5955, (2018)
First author: Zuo, YN, Mechanism and Origins of Stereoinduction in an Asymmetric Friedel-Crafts Alkylation Reaction of Chalcone Catalyzed by Chiral N,N’-Dioxide-Sc(III) Complex, JOURNAL OF ORGANIC CHEMISTRY, 83, 4628, (2018)
First author: Fugel, M, A Variety of Bond Analysis Methods, One Answer? An Investigation of the Element-Oxygen Bond of Hydroxides HnXOH, CHEMISTRY-A EUROPEAN JOURNAL, 24, 6248, (2018)
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First author: Aldegunde, J, Hyperfine structure of (2)Sigma molecules containing alkaline-earth-metal atoms, PHYSICAL REVIEW A, 97, 5927, (2018)
First author: Mahmoudi, G, Quasi-aromatic Mobius Metal Chelates, INORGANIC CHEMISTRY, 57, 4395, (2018)
First author: Ai, J, Porous Anionic Uranyl-Organic Networks for Highly Efficient Cs+ Adsorption and Investigation of the Mechanism, INORGANIC CHEMISTRY, 57, 4419, (2018)
First author: Chakraborty, D, Reactions involving some gas molecules through sequestration on Al12Be cluster: An electron density based study, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 535, (2018)
First author: Vengut-Climent, E, Glucose-nucleobase pairs within DNA: impact of hydrophobicity, alternative linking unit and DNA polymerase nucleotide insertion studies, CHEMICAL SCIENCE, 9, 3544, (2018)
First author: Pandey, IK, Intramolecular stabilization of a catalytic [FeFe]-hydrogenase mimic investigated by experiment and theory, DALTON TRANSACTIONS, 47, 4941, (2018)
First author: Zhang, WW, Improvement of the ReaxFF Description for Functionalized Hydrocarbon/Water Weak Interactions in the Condensed Phase, JOURNAL OF PHYSICAL CHEMISTRY B, 122, 4083, (2018)
First author: van Bochove, MA, How Mg2+ ions lower the S(N)2@P barrier in enzymatic triphosphate hydrolysis, CHEMICAL COMMUNICATIONS, 54, 3448, (2018)
First author: Gottle, AJ, Determinant Role of Electrogenerated Reactive Nucleophilic Species on Selectivity during Reduction of CO2 Catalyzed by Metalloporphyrins, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 4826, (2018)
First author: Li, Y, Decomposition Properties of C4F7N/N-2 Gas Mixture: An Environmentally Friendly Gas to Replace SF6, INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 57, 5173, (2018)
First author: Medina-Ramos, J, Cathodic Corrosion at the Bismuth-Ionic Liquid Electrolyte Interface under Conditions for CO2 Reduction, CHEMISTRY OF MATERIALS, 30, 2362, (2018)
First author: Karmakar, A, Mechanochemical Synthesis of Methylammonium Lead Mixed-Halide Perovskites: Unraveling the Solid-Solution Behavior Using Solid-State NMR, CHEMISTRY OF MATERIALS, 30, 2309, (2018)
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First author: Arias-Olivares, D, The role of Cr, Mo and W in the electronic delocalization and the metal-ring interaction in metallocene complexes, NEW JOURNAL OF CHEMISTRY, 42, 5334, (2018)
First author: Gaggioli, CA, Spin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional Theory, CHEMISTRY-A EUROPEAN JOURNAL, 24, 5006, (2018)
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First author: Vlahovic, F, Rotating Iron and Titanium Sandwich Complexes, CHEMISTRY-A EUROPEAN JOURNAL, 24, 5070, (2018)
First author: Dourado, DFAR, Why the Flavin Adenine Dinucleotide (FAD) Cofactor Needs To Be Covalently Linked to ComplexII of the Electron-Transport Chain for the Conversion of FADH(2) into FAD, CHEMISTRY-A EUROPEAN JOURNAL, 24, 5246, (2018)
First author: Obies, M, Redox-Dependent Metal-Metal Bonding in Trinuclear Metal Chains: Probing the Transition from Covalent Bonding to Exchange Coupling, CHEMISTRY-A EUROPEAN JOURNAL, 24, 5309, (2018)
First author: Chen, DD, Adaptive aromaticity in S-o and T-1 states of pentalene incorporating 16 valence electron osmium, COMMUNICATIONS CHEMISTRY, 1, 5309, (2018)
First author: Tran, QT, Spin-Orbit Splittings and Low-Lying Electronic States of AuSi and AuGe: Anion Photoelectron Spectroscopy and ab Initio Calculations, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 3374, (2018)
First author: Grabowski, SJ, Two faces of triel bonds in boron trihalide complexes, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 472, (2018)
First author: Zheng, M, Electron-Transfer-Enhanced Cation-Cation Interactions in Homo- and Heterobimetallic Actinide Complexes: A Relativistic Density Functional Theory Study, INORGANIC CHEMISTRY, 57, 3893, (2018)
First author: Dutta, S, Computational Investigation of Carbene-Phosphinidenes: Correlation between P-31 Chemical Shifts and Bonding Features to Estimate the pi-Backdonation of Carbenes, INORGANIC CHEMISTRY, 57, 3993, (2018)
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First author: Yan, B, Thermal Behavior, Specific Heat Capacity and Detonation Characterization of 3,3-Dinitroazetidinium 3,5-Dinitrobenzoate, PROPELLANTS EXPLOSIVES PYROTECHNICS, 43, 398, (2018)
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First author: Merlini, ML, Understanding the Catalase-Like Activity of a Bioinspired Manganese(II) Complex with a Pentadentate NSNSN Ligand Framework. A Computational Insight into the Mechanism, ACS CATALYSIS, 8, 2944, (2018)
First author: Boereboom, JM, Explicit Solvation Matters: Performance of QM/MM Solvation Models in Nucleophilic Addition, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 14, 1841, (2018)
First author: Tan, Z, Noble gas supported boron-pentagonal clusters B(5)Ng(n)(3+): exploring the structures and bonding, JOURNAL OF MOLECULAR MODELING, 24, 1841, (2018)
First author: Zuo, K, Theoretical insight into the photodeactivation pathway of the tetradentate Pt(II) complex: The -conjugation effect, APPLIED ORGANOMETALLIC CHEMISTRY, 32, 1841, (2018)
First author: Li, Y, Decomposition characteristics of C5F10O/air mixture as substitutes for SF6 to reduce global warming, JOURNAL OF FLUORINE CHEMISTRY, 208, 65, (2018)
First author: Moreno-Vicente, A, Probing the formation of halogenated endohedral metallofullerenes: Predictions confirmed by experiments, CARBON, 129, 750, (2018)
First author: Ortolan, AO, Tuning Heterocalixarenes to Improve Their Anion Recognition: A Computational Approach, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 3328, (2018)
First author: Ayuso, D, Chiral dichroism in bi-elliptical high-order harmonic generation, JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 51, 3328, (2018)
First author: Ritschel, B, Double CH Activation of a Masked Cationic Bismuth Amide, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 57, 3825, (2018)
First author: Abo-Amer, A, Push-pull ligands to enhance the oxygen activation step in catalytic oxidation with platinum complexes, INORGANICA CHIMICA ACTA, 473, 51, (2018)
First author: Zouchoune, B, Ligands’ sigma-donation and pi-backdonation effects on metal-metal bonding in trinuclear [M-3(Tr)(2)(L)(3)](2+) (M = Fe, Ni, Pd, Pt, Tr = tropylium and L = CO, HCN and C2H4) sandwich compounds: Theoretical investigation, INORGANICA CHIMICA ACTA, 473, 204, (2018)
First author: Zhang, XX, U-2@I-h(7)-C-80: Crystallographic Characterization of a Long-Sought Dimetallic Actinide Endohedral Fullerene, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 140, 3907, (2018)
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First author: Liu, C, Reactivity Studies of [Co@Sn-9](4-) with Transition Metal Reagents: Bottom-Up Synthesis of Ternary Functionalized Zintl Clusters, INORGANIC CHEMISTRY, 57, 3025, (2018)
First author: Levandowski, BJ, Origins of the Endo and Exo Selectivities in Cyclopropenone, Iminocyclopropene, and Triafulvene Diels-Alder Cycloadditions, JOURNAL OF ORGANIC CHEMISTRY, 83, 3164, (2018)
First author: Zhang, XX, Decomposition mechanism of the C5-PFK/CO2 gas mixture as an alternative gas for SF6, CHEMICAL ENGINEERING JOURNAL, 336, 38, (2018)
First author: Munoz-Castro, A, A superatomic molecule under the spin-orbit coupling: Insights from the electronic properties in the thiolate-protected Au-38(SR)(24) cluster, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 118, 38, (2018)
First author: Pecak, J, Visible light-induced cis/trans isomerization of dicarbonyl Fe(II) PNP pincer complexes, POLYHEDRON, 143, 94, (2018)
First author: Yaghoobi, F, Theoretical Study on the Aza-Diels-Alder Reaction Catalyzed by PHCl2 Lewis Acid via Pnicogen Bonding, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 2781, (2018)
First author: Zalaru, C, Synthesis, spectroscopic characterization, DFT study and antimicrobial activity of novel alkylaminopyrazole derivatives, JOURNAL OF MOLECULAR STRUCTURE, 1156, 12, (2018)
First author: Behnia, A, Mild and selective Pd-Ar protonolysis and C-H activation promoted by a ligand aryloxide group, DALTON TRANSACTIONS, 47, 3538, (2018)
First author: Muravieva, VK, Mixed-metal clusters with a {Re3Mo3Se8} core: from a polymeric solid to soluble species with multiple redox transitions, DALTON TRANSACTIONS, 47, 3366, (2018)
First author: van Hoeve, MD, Computational study of the electronic spectra of the rare gas fluorohydrides HRgF (Rg = Ar, Kr, Xe, Rn), JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 51, 3366, (2018)
First author: Pontes, RM, Theoretical perspectives on carbocation chemistry from energy decomposition analysis, THEORETICAL CHEMISTRY ACCOUNTS, 137, 3366, (2018)
First author: Gu, LH, Reductive Elimination of C6F5-C6F5 from Pd(II) Complexes: Influence of alpha-Dicationic Chelating Phosphines, ORGANOMETALLICS, 37, 665, (2018)
First author: Purushothaman, I, Different Donor-Acceptor Interactions of Carbene Ligands in Heteroleptic Divalent Group 14 Compounds, LEL ‘ (E = C-Sn; L = N-Heterocyclic Carbene; L ‘ = Cyclic Alkyl(Amino) Carbene), CHEMISTRY-A EUROPEAN JOURNAL, 24, 3816, (2018)
First author: Bruce, RC, Contrasting Transport and Electrostatic Properties of Selectively Fluorinated Alkanethiol Monolayers with Embedded Dipoles, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4881, (2018)
First author: Miranda-Rojas, S, Unraveling the Nature of the Catalytic Power of Fluoroacetate Dehalogenase, CHEMCATCHEM, 10, 1052, (2018)
First author: Al Temimi, AHK, Recognition of shorter and longer trimethyllysine analogues by epigenetic reader proteins, CHEMICAL COMMUNICATIONS, 54, 2409, (2018)
First author: Binder, JF, Assessing the Ligand Properties of NHC-Stabilised Phosphorus(I) Cations, CHEMISTRY-A EUROPEAN JOURNAL, 24, 3556, (2018)
First author: Schacht, J, Cluster assemblies as superatomic solids: a first principles study of bonding & electronic structure, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 6167, (2018)
First author: Castrovilli, MC, An experimental and theoretical investigation of XPS and NEXAFS of 5-halouracils, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 6657, (2018)
First author: Pan, S, Boron Nanowheels with Axles Containing Noble Gas Atoms: Viable Noble Gas Bound M (c) B-10(-) Clusters (M=Nb, Ta), CHEMISTRY-A EUROPEAN JOURNAL, 24, 3590, (2018)
First author: Yu, TR, The Dissociation Mechanism of Poly-alpha-methylstyrene (PAMS) Dimers Induced by Spin Polarization, CHEMISTRYSELECT, 3, 2553, (2018)
First author: Zhu, QL, Benzimidazobenzothiazole-based highly-efficient thermally activated delayed fluorescence emitters for organic light-emitting diodes: A quantum-chemical TD-DFT study, SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 192, 297, (2018)
First author: Xia, YY, Regional Susceptibility in VCD Spectra to Dynamic Molecular Motions: The Case of a Benzyl -Hydroxysilane, CHEMPHYSCHEM, 19, 561, (2018)
First author: Tuscher, L, A General Route to Metal-Substituted Dipnictenes of the Type [L(X)M](2)E-2, CHEMISTRY-A EUROPEAN JOURNAL, 24, 3241, (2018)
First author: Nowak, PM, Thermodynamics of acid-base dissociation of several cathinones and 1-phenylethylamine, studied by an accurate capillary electrophoresis method free from the Joule heating impact, JOURNAL OF CHROMATOGRAPHY A, 1539, 78, (2018)
First author: Pecher, L, Bond Insertion at Distorted Si(001) Subsurface Atoms, INORGANICS, 6, 78, (2018)
First author: Ohmori, M, Fabrication of field-effect transistor utilizing oriented thin film of octahexyl-substituted phthalocyanine and its electrical anisotropy based on columnar structure, JAPANESE JOURNAL OF APPLIED PHYSICS, 57, 78, (2018)
First author: Zhao, ZY, A recognition mechanism study: Luminescent metal-organic framework for the detection of nitro-explosives, JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 80, 132, (2018)
First author: Chaudhuri, RG, Visible light active 2D C3N4-CdS hetero-junction photocatalyst for effective removal of azo dye by photodegradation, MATERIALS RESEARCH EXPRESS, 5, 132, (2018)
First author: Klumpp, S, Photoabsorption of the molecular IH cation at the iodine 3d absorption edge, PHYSICAL REVIEW A, 97, 132, (2018)
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First author: He, MH, Metal-to-Ligand Charge-Transfer-based Visual Detection of Alkaline Phosphatase Activity, ANALYTICAL SCIENCES, 34, 341, (2018)
First author: Zhao, RD, Interlocking Mechanism between Molecular Gears Attached to Surfaces, ACS NANO, 12, 3020, (2018)
First author: Zink, JR, Electrochemical Investigation of the Kinetics of Chloride Substitution upon Reduction of [Ru(porphyrin)(NO)Cl] Complexes in Tetrahydrofuran, CHEMELECTROCHEM, 5, 861, (2018)
First author: Bogdanovic, GA, Short Intramolecular O center dot center dot center dot O Contact in Some o-Dialkoxybenzene Derivatives Generates Efficient Hydrogen Bonding Acceptor Area, CRYSTAL GROWTH & DESIGN, 18, 1303, (2018)
First author: Zhu, HC, Adsorption orientation effects of porphyrin dyes on the performance of DSSC: Comparison of benzoic acid and tropolone anchoring groups binding onto the TiO2 anatase (101) surface, APPLIED SURFACE SCIENCE, 433, 1137, (2018)
First author: Chong, DP, MP2 or B3LYP: computed bond distances compared with CCSD(T)/cc-pVQZ, CANADIAN JOURNAL OF CHEMISTRY, 96, 336, (2018)
First author: Wilkin, OM, How Inert, Perturbing, or Interacting Are Cryogenic Matrices? A Combined Spectroscopic (Infrared, Electronic, and X-ray Absorption) and DFT Investigation of Matrix-Isolated Iron, Cobalt, Nickel, and Zinc Dibromides, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 1994, (2018)
First author: Hernandez, E, Catalytic Reduction of Nitrous Oxide by the Low-Symmetry Pt-8 Cluster, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 2209, (2018)
First author: Moreno-Vicente, A, Formation of C-2v-C-72(11188)Cl-4: A Particularly Stable Non-IPR Fullerene, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 2288, (2018)
First author: Zhang, J, Promising heterocyclic anchoring groups with superior adsorption stability and improved IPCE for high-efficiency noncarboxyl dye sensitized solar cells: A theoretical study, ORGANIC ELECTRONICS, 54, 104, (2018)
First author: Zouchoune, B, Why is bis-indenylchromium a dimer? A DFT investigation, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 858, 47, (2018)
First author: Nasser, N, Oxygen atom transfer to platinum(II): A 2-pyridyloxaziridine and a 2-pyridylnitrone as potential oxygen atom donors, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 858, 67, (2018)
First author: Artem’ev, AV, Bright green-to-yellow emitting Cu(I) complexes based on bis(2-pyridyl)phosphine oxides: synthesis, structure and effective thermally activated-delayed fluorescence, DALTON TRANSACTIONS, 47, 2701, (2018)
First author: Liu, YD, Recognition of Melamine by Chromium Tricarbonyl (Thio)barbituric Acid Derivatives: Theoretical Insight into Multiple Hydrogen-Bond Modes, CHEMISTRYSELECT, 3, 2404, (2018)
First author: Dalgleish, S, Controlling the crystallinity and crystalline orientation of “shuttlecock” naphthalocyanine films for near-infrared optoelectronic applications, JOURNAL OF MATERIALS CHEMISTRY C, 6, 1959, (2018)
First author: Schneider, FSS, Bond Analysis in Dihalogen-Halide and Dihalogen-Dimethylchalcogenide Systems, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 6, 1007, (2018)
First author: Pan, S, Stable NCNgNSi (Ng= Kr, Xe, Rn) Compounds with Covalently Bound C-Ng-N Unit: Possible Isomerization of NCNSi through the Release of the Noble Gas Atom, CHEMISTRY-A EUROPEAN JOURNAL, 24, 2879, (2018)
First author: Ardizzoia, GA, Homoleptic complexes of divalent metals bearing N,O-bidentate imidazo [1,5-a] pyridine ligands: Synthesis, X-ray characterization and catalytic activity in the Heck reaction, INORGANICA CHIMICA ACTA, 471, 384, (2018)
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First author: Alvarez, JR, Mapping Base Modifications in DNA by Transverse-Current Sequencing, PHYSICAL REVIEW APPLIED, 9, 391, (2018)
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First author: Knoppe, S, Role of Donor and Acceptor Substituents on the Nonlinear Optical Properties of Gold Nanoclusters, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 4019, (2018)
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First author: Novakova Lachmanova, S, Correlation of electrochemical properties of expanded pyridinium compounds with their single molecule conductance, ELECTROCHIMICA ACTA, 264, 301, (2018)
First author: Riesco-Dominguez, A, Trifluoromethyl Vinyl Sulfide: A Building Block for the Synthesis of CF3S-Containing Isoxazolidines, JOURNAL OF ORGANIC CHEMISTRY, 83, 1779, (2018)
First author: Pershina, V, Electronic structure and properties of MAu and MOH, where M = Tl and Nh: New data, CHEMICAL PHYSICS LETTERS, 694, 107, (2018)
First author: Reta, D, The performance of density functional theory for the description of ground and excited state properties of inorganic and organometallic uranium compounds, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 857, 58, (2018)
First author: Grosch, AA, Nature of Intramolecular Resonance Assisted Hydrogen Bonding in Malonaldehyde and Its Saturated Analogue, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 1813, (2018)
First author: Bernard, GM, Methylammonium Cation Dynamics in Methylammonium Lead Halide Perovskites: A Solid-State NMR Perspective, JOURNAL OF PHYSICAL CHEMISTRY A, 122, 1560, (2018)
First author: Boussebbat, W, Theoretical aspect of the bonding in bis-chelate thiosemicarbazones nickel (II) complexes: A DFT study, JOURNAL OF MOLECULAR STRUCTURE, 1154, 19, (2018)
First author: Yang, B, Transition states of spin-forbidden reactions, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 4129, (2018)
First author: Andrella, NO, Metal Heptafluoroisopropyl (M-hfip) Complexes for Use as hfip Transfer Agents, ORGANOMETALLICS, 37, 422, (2018)
First author: Zarifi, N, Crystal Structures and Electronic Properties of Xe-CI Compounds at High Pressure, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 2941, (2018)
First author: Soulis, K, New luminescent copper(I) complexes with extended pi-conjugation, POLYHEDRON, 140, 42, (2018)
First author: Ji, LF, Theoretical study on the charge transport in single crystals of TCNQ, F-2-TCNQ and F-4-TCNQ, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 3784, (2018)
First author: Liu, W, Highly Sensitive Detection of UV Radiation Using a Uranium Coordination Polymer, ACS APPLIED MATERIALS & INTERFACES, 10, 4844, (2018)
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First author: Du, WGH, A Water Dimer Shift Activates a Proton Pumping Pathway in the P-R -> F Transition of ba(3) Cytochrome c Oxidase, INORGANIC CHEMISTRY, 57, 1048, (2018)
First author: Aguio, E, Reversible Self-Assembly of Water-Soluble Gold(I) Complexes, INORGANIC CHEMISTRY, 57, 1017, (2018)
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First author: Hayashi, A, Preparation of Preyssler-type Phosphotungstate with One Central Potassium Cation and Potassium Cation Migration into the Preyssler Molecule to form Di-Potassium-Encapsulated Derivative, ACS OMEGA, 3, 2363, (2018)
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First author: Morales-Bayuelo, A, Theoretical study of B-11 NMR chemical shifts of prototypical boranes: The case of closo-[B12H12](2-), nest-B11H15, and arachno-B10H16, INDIAN JOURNAL OF CHEMISTRY SECTION A-INORGANIC BIO-INORGANIC PHYSICAL, 57, 143, (2018)
First author: Moradi, F, Remediation of phenol-contaminated water by pristine and functionalized SWCNTs: Ab initio van der Waals DFT investigation, DIAMOND AND RELATED MATERIALS, 82, 7, (2018)
First author: Meng, GH, Theoretical insight into the carrier mobility anisotropy of organic-inorganic perovskite CH3NH3PbI3, JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 810, 11, (2018)
First author: Baituti, B, Computational studies of the Mn-4/Ca cluster in photosystem II, JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY, 17, 11, (2018)
First author: Poltev, V, Biologically important conformational features of DNA as interpreted by quantum mechanics and molecular mechanics computations of its simple fragments, JOURNAL OF MOLECULAR MODELING, 24, 11, (2018)
First author: Atesci, H, Humidity-controlled rectification switching in ruthenium-complex molecular junctions, NATURE NANOTECHNOLOGY, 13, 117, (2018)
First author: Majid, A, A Computational Study of Ferromagnetic Exchange Interactions and Charge Transfer in Codoped Gallium Nitride, JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 31, 475, (2018)
First author: Chakraborty, D, Confinement induced thermodynamic and kinetic facilitation of some Diels-Alder reactions inside a CB[7] cavitand, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 151, (2018)
First author: Chakraborty, D, Host-guest interactions between octa acid and cations/nucleobases, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 161, (2018)
First author: Ahumada, G, Octahedral bis(2-thenoyltrifluoroacetonato)-ethylenediamine Co(II), Ni(II) and Cu(II) complexes: Synthetic, structural, electrochemical, and theoretical studies, INORGANICA CHIMICA ACTA, 470, 221, (2018)
First author: Daigre, G, Stabilization of Ni2+ dimers in hexacyano Mo-6 cluster-based Prussian blue derivatives: experimental and theoretical investigations of magnetic properties, DALTON TRANSACTIONS, 47, 1122, (2018)
First author: Pan, S, Noble gas encapsulated B-40 cage, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 20, 1953, (2018)
First author: Baron, M, A square planar gold(III) bis-(1,1 ‘-dimethyl-3,3 ‘-methylene-diimidazol-2,2 ‘-diylidene) trication as an efficient and selective receptor towards halogen anions: the cooperative effect of Au center dot center dot center dot X and X center dot center dot center dot HC interactions, DALTON TRANSACTIONS, 47, 935, (2018)
First author: Burgess, KMN, Structural Insights from Co-59 Solid-State NMR Experiments on Organocobalt(I) Catalysts, CHEMPHYSCHEM, 19, 227, (2018)
First author: Chung, H, Rotator side chains trigger cooperative transition for shape and function memory effect in organic semiconductors, NATURE COMMUNICATIONS, 9, 227, (2018)
First author: Dehnhardt, N, Ternary Iodido Bismuthates and the Special Role of Copper, INORGANIC CHEMISTRY, 57, 633, (2018)
First author: Novotny, J, Hyperfine Effects in Ligand NMR: Paramagnetic Ru(III) Complexes with 3-Substituted Pyridines, INORGANIC CHEMISTRY, 57, 641, (2018)
First author: Steenbock, T, Toward an Automated Analysis of Exchange Pathways in Spin-Coupled Systems, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 81, (2018)
First author: Calborean, A, Combined Molecular and Periodic DFT Analysis of the Adsorption of Co Macrocycles on Graphene, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 130, (2018)
First author: Oung, SW, Uncertainty quantification in theoretical spectroscopy: The structural sensitivity of X-ray emission spectra, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 118, 130, (2018)
First author: Heerdt, G, Photoisomerization induced scission of rod-like micelles unravelled with multiscale modeling, JOURNAL OF COLLOID AND INTERFACE SCIENCE, 510, 357, (2018)
First author: Rao, B, X-ray crystal structure and doping mechanism of bimetallic nanocluster Au36-xCux(m-MBT)(24) (x=1-3), DALTON TRANSACTIONS, 47, 475, (2018)
First author: Miralrio, A, Intermediates for Larger Endohedral Metallofullerenes: Theoretical Characterization of M@C-44 Species, JOURNAL OF PHYSICAL CHEMISTRY C, 122, 798, (2018)
First author: Kruithof, A, Integrative Theory/Experiment-Driven Exploration of a Multicomponent Reaction towards Imidazoline-2-(thi)ones, EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 2018, 104, (2018)
First author: Durini, S, H-bonding dependent phosphorescence in a mixed ligand copper(I) complex, POLYHEDRON, 139, 189, (2018)
First author: Leone, VO, Adsorption of diclofenac on a magnetic adsorbent based on maghemite: experimental and theoretical studies, NEW JOURNAL OF CHEMISTRY, 42, 437, (2018)
First author: Kuhn, A, Orbital control over the metal vs. ligand reduction in a series of neutral and cationic bis(cyclopentadienyl) Ti(IV) complexes, NEW JOURNAL OF CHEMISTRY, 42, 662, (2018)
First author: Jahiruddin, S, Structure and Electronic Properties of Unnatural Base Pairs: The Role of Dispersion Interactions, CHEMPHYSCHEM, 19, 67, (2018)
First author: Behzadi, H, Application of calculated NMR parameters, aromaticity indices and wavefunction properties for evaluation of corrosion inhibition efficiency of pyrazine inhibitors, JOURNAL OF MOLECULAR STRUCTURE, 1151, 34, (2018)
First author: Lehtola, S, Recent developments in LIBXC – A comprehensive library of functionals for density functional theory, SOFTWAREX, 7, 1, (2018)
First author: Ohlin, CA, O-17 NMR as a Tool in Discrete Metal Oxide Cluster Chemistry, ANNUAL REPORTS ON NMR SPECTROSCOPY, VOL 94, 94, 187, (2018)
First author: Manzetti, S, Bonding of Butylparaben, Bis(2-ethylhexyl)-phthalate, and Perfluorooctanesulfonic Acid to DNA: Comparison with Benzo[a]pyrene Shows Low Probability for Strong Noncovalent DNA Intercalation, CHEMICAL RESEARCH IN TOXICOLOGY, 31, 22, (2018)
First author: Yu, VWZ, ELSI: A unified software interface for Kohn-Sham electronic structure solvers, COMPUTER PHYSICS COMMUNICATIONS, 222, 267, (2018)
First author: Megger, DA, Mixed guanine, adenine base quartets: possible roles of protons and metal ions in their stabilization, JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY, 23, 41, (2018)
First author: Kremennaya, MA, The Atomic Structure of Cu(II) Acetate-Bipyridine Under Thermal Decomposition: An X-Ray Spectroscopy Study, JOURNAL OF STRUCTURAL CHEMISTRY, 59, 64, (2018)
First author: Zhao, RD, Intermolecular orbital interaction in systems, MOLECULAR PHYSICS, 116, 978, (2018)
First author: Navamani, K, Theoretical modeling of charge transport in triphenylamine-benzimidazole based organic solids for their application as host-materials in phosphorescent OLEDs, RSC ADVANCES, 8, 30021, (2018)
First author: Lein, M, Structure and Bonding in Hexa-tert-butyl-hexa-perihexabenzocoronene Sandwich Complexes of Ruthenium, AUSTRALIAN JOURNAL OF CHEMISTRY, 71, 222, (2018)
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First author: Zhang, ZY, Spin polarization and dispersion effects in emergence of roaming transition state for nitrobenzene isomerization, CHINESE PHYSICS B, 27, 1, (2018)
First author: Solovyev, IV, Synthesis, photophysical properties and cationbinding studies of bipyridine-functionalized gold(I) complexes, INORGANIC CHEMISTRY FRONTIERS, 5, 160, (2018)
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First author: Rabanal-Leon, WA, Exploring the potential energy surface of small lead clusters using the gradient embedded genetic algorithm and an adequate treatment of relativistic effects, RSC ADVANCES, 8, 145, (2018)
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First author: Lu, SI, Application of discrete solvent reaction field model with self-consistent atomic charges and atomic polarizabilities to calculate the chi((1)) and chi((2)) of organic molecular crystals, CHEMICAL PHYSICS LETTERS, 691, 8, (2018)
First author: Mondal, S, A possible reason behind the initial formation of pentagonal dodecahedron cavities in sI-methane hydrate nucleation: A DFT study, CHEMICAL PHYSICS LETTERS, 691, 415, (2018)
First author: Zhang, HM, Photophysical and photochemical insights into the photodegradation of sulfapyridine in water: A joint experimental and theoretical study, CHEMOSPHERE, 191, 1021, (2018)
First author: Vinogradov, MM, Cluster [Co-3(CO)(3)(mu(2)-CO)(3)(mu(3)-C8H8)](-) as a Ligand: Experimental and Theoretical Study, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, , 5663, (2017)

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First author: Ramanantoanina, H, On the calculation of multiplet energies of three-open-shell 4f(13)5f(n)6d(1) electron configuration by LFDFT: modeling the optical spectra of 4f core-electron excitation in actinide compounds, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 32481, (2017)

First author: Kowalska, P, Detection of a weak ring current in a nonaromatic porphyrin nanoring using magnetic circular dichroism, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 32556, (2017)

First author: Stoyanov, ES, Protonation of N2O and NO2 in a solid phase, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 32733, (2017)

First author: Chiang, NH, Probing Intermolecular Vibrational Symmetry Breaking in Self-Assembled Monolayers with Ultrahigh Vacuum Tip-Enhanced Raman Spectroscopy, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 18664, (2017)

First author: Behnia, A, Reactivity of a Palladacyclic Complex: A Monodentate Carbonate Complex and the Remarkable Selectivity and Mechanism of a Neophyl Rearrangement, ORGANOMETALLICS, 36, 4759, (2017)

First author: Paenurk, E, Trends in Metallophilic Bonding in Pd-Zn and Pd-Cu Complexes, ORGANOMETALLICS, 36, 4854, (2017)

First author: Hamdaoui, M, Iridacycles as Catalysts for the Autotandem Conversion of Nitriles into Amines by Hydrosilylation: Experimental Investigation and Scope, ORGANOMETALLICS, 36, 4864, (2017)

First author: Heshmat, M, Theory-Based Extension of the Catalyst Scope in the Base-Catalyzed Hydrogenation of Ketones: RCOOH-Catalyzed Hydrogenation of Carbonyl Compounds with H-2 Involving a Proton Shuttle, CHEMISTRY-A EUROPEAN JOURNAL, 23, 18193, (2017)

First author: Ganguly, S, Electronic Structure of Cobalt-Corrole-Pyridine Complexes: Noninnocent Five-Coordinate Co(II) Corrole-Radical States, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 9589, (2017)

First author: Chauhan, V, CO ligands stabilize metal chalcogenide Co6Se8(CO)(n) clusters via demagnetization, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 31940, (2017)

First author: Sebechlebska, T, Investigation of the geometrical arrangement and single molecule charge transport in self-assembled monolayers of molecular towers based on tetraphenylmethane tripod, ELECTROCHIMICA ACTA, 258, 1191, (2017)

First author: Hu, KQ, Novel Viologen Derivative Based Uranyl Coordination Polymers Featuring Photochromic Behaviors, CHEMISTRY-A EUROPEAN JOURNAL, 23, 18074, (2017)

First author: Smith, JS, ANI-1, A data set of 20 million calculated off-equilibrium conformations for organic molecules, SCIENTIFIC DATA, 4, 18074, (2017)

First author: Ganguly, S, Cobalt- and Rhodium-Corrole-Triphenylphosphine Complexes Revisited: The Question of a Noninnocent Corrole, INORGANIC CHEMISTRY, 56, 14788, (2017)

First author: Vallet, V, Structure and Bonding in Uranyl(VI) Peroxide and Crown Ether Complexes; Comparison of Quantum Chemical and Experimental Data, INORGANIC CHEMISTRY, 56, 15231, (2017)

First author: Ahumada, G, Spectroscopic, structural, electrochemical and computational studies of some new 2-thienyl-containing beta-diketonate complexes of cobalt(II), nickel(II) and copper(II), JOURNAL OF MOLECULAR STRUCTURE, 1150, 531, (2017)

First author: Jia, XB, Theoretical studies on the effect of benzene and thiophene groups on the charge transport properties of Isoindigo and its derivatives, EUROPEAN PHYSICAL JOURNAL D, 71, 531, (2017)

First author: Palinkas, N, Viable pathways for the oxidative addition of iodobenzene to palladium(0)-triphenylphosphine-carbonyl complexes: a theoretical study, DALTON TRANSACTIONS, 46, 15789, (2017)

First author: Lalitha, M, Gas adsorption efficacy of graphene sheets functionalised with carboxyl, hydroxyl and epoxy groups in conjunction with Stone-Thrower-Wales (STW) and inverse Stone-Thrower-Wales (ISTW) defects, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 30895, (2017)

First author: Dau, PD, Remarkably High Stability of Late Actinide Dioxide Cations: Extending Chemistry to Pentavalent Berkelium and Californium, CHEMISTRY-A EUROPEAN JOURNAL, 23, 17369, (2017)

First author: Liu, CM, Probing the Impact of Solvation on Photoexcited Spin Crossover Complexes with High-Precision X-ray Transient Absorption Spectroscopy, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 17518, (2017)

First author: Sebesta, F, The Influence of the Metal Cations and Microhydration on the Reaction Trajectory of the N3 <-> O2 Thymine Proton Transfer: Quantum Mechanical Study, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 2680, (2017)

First author: Sarkar, S, Pyrrole multimers and pyrrole-acetylene hydrogen bonded complexes studied in N-2 and para-H-2 matrixes using matrix isolation infrared spectroscopy and ab initio computations, JOURNAL OF MOLECULAR STRUCTURE, 1149, 387, (2017)

First author: Mazalov, LN, X-ray emission study of the electronic structure of binuclear niobium complexes with (S-2)(2)-disulfide bridging ligands, JOURNAL OF STRUCTURAL CHEMISTRY, 58, 1625, (2017)

First author: Grabowski, SJ, New Type of Halogen Bond: Multivalent Halogen Interacting with – and sigma-Electrons, MOLECULES, 22, 1625, (2017)

First author: Binh, DH, Is the R3Si Moiety in Metal-Silyl Complexes a Z ligand? AnAnswer from the Interaction Energy, CHEMISTRY-A EUROPEAN JOURNAL, 23, 17058, (2017)

First author: Andrada, DM, Understanding the Heteroatom Effect on the Ullmann Copper-Catalyzed Cross-Coupling of X-Arylation (X = NH, O, S) Mechanism, CATALYSTS, 7, 17058, (2017)

First author: Arokiyanathan, AL, Molecular properties of metal difluorides and their interactions with CO2 and H2O molecules: a DFT investigation, JOURNAL OF MOLECULAR MODELING, 23, 17058, (2017)

First author: Menacer, R, Electronic structure and bonding of the dinuclear metal M-2(CO)(10) decacarbonyls: applications of natural orbitals for chemical valence, JOURNAL OF MOLECULAR MODELING, 23, 17058, (2017)

First author: Chaudhuri, S, Electron Transfer Assisted by Vibronic Coupling from Multiple Modes, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 6000, (2017)

First author: Fu, WY, Ultrasensitive Ethene Detector Based on a Graphene-Copper(I) Hybrid Material, NANO LETTERS, 17, 7980, (2017)

First author: Sanhueza, L, Nonlinear optical response of octupolar Zn(II) complexes incorporating highly aromatic polypyridinic ligands: Insights into the role of the metal center, SYNTHETIC METALS, 234, 9, (2017)

First author: Kozelka, J, Lone pair-pi interactions in biological systems: occurrence, function, and physical origin, EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, 46, 729, (2017)

First author: Szatylowicz, H, Olefinic vs aromatic way of substituent effects: The case of 3-and 4-substituted cyclohexa-1,3-dienamine derivatives, JOURNAL OF PHYSICAL ORGANIC CHEMISTRY, 30, 729, (2017)

First author: Huang, YH, Hexagonal boron-noble gas compounds B(6)Ng(n)(4+): Structures and bonding, CHEMICAL PHYSICS LETTERS, 689, 82, (2017)

First author: Murashov, A, Effect of X-ray irradiation and thermal treatment on luminescent properties of barium-phosphate glasses doped with silver and copper, JOURNAL OF NON-CRYSTALLINE SOLIDS, 477, 1, (2017)

First author: Abroushan, E, Pnicogen bond interaction between PF2Y (Y = -Cay degrees N, -Nay degrees C) with NH3, CH3OH, H2O, and HF molecules, STRUCTURAL CHEMISTRY, 28, 1843, (2017)

First author: Abubekerov, M, Ferrocene-bis(phosphinimine) Nickel(II) and Palladium(II) Alkyl Complexes: Influence of the Fe-M (M = Ni and Pd) Interaction on Redox Activity and Olefin Coordination, ORGANOMETALLICS, 36, 4394, (2017)

First author: Caise, A, A Gallium Hydride as an Oxidizing Agent: Direct Synthesis of Ir-V Complexes via Ga-H Bond Activation, CHEMISTRY-A EUROPEAN JOURNAL, 23, 16906, (2017)

First author: Li, QJ, SERRS and absorption spectra of pyridine on AumAgn (m plus n=6) bimetallic nanoclusters: substrate composition and applied electric field effects, NANOTECHNOLOGY, 28, 16906, (2017)

First author: Ponikiewski, L, Reactions of lithiated diphosphanes R2P-P(SiMe3)Li.nTHF (R = tBu, iPr) with [(PNP)TiCl2]. Two different coordination types of phosphanylphosphido ligand to the metal center, POLYHEDRON, 137, 182, (2017)

First author: Wang, P, Nonconventional Hydrogen Bonds between Silver Anion and Nucleobases: Size-Selected Anion Photoelectron Spectroscopy and Density Functional Calculations, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 8973, (2017)

First author: Turan, HT, Understanding the Impact of Thiophene/Furan Substitution on Intrinsic Charge-Carrier Mobility, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 25682, (2017)

First author: Skara, G, Heterolytic Splitting of Molecular Hydrogen by Frustrated and Classical Lewis Pairs: A Unified Reactivity Concept, SCIENTIFIC REPORTS, 7, 25682, (2017)

First author: Wu, Z, Parent Thioketene S-Oxide H2CCSO: Gas-Phase Generation, Structure, and Bonding Analysis, CHEMISTRY-A EUROPEAN JOURNAL, 23, 16566, (2017)

First author: Perrin, ML, Design of an efficient coherent multi-site single-molecule rectifier, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 29187, (2017)

First author: Arbouch, I, Influence of the nature of the anchoring group on electron injection processes at dye-titania interfaces, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 29389, (2017)

First author: Groh, MF, Ionothermal Syntheses, Crystal Structures, and Chemical Bonding of the Rhodium-Centered Clusters [RhBi9](4+) and [(RhBi7)I-8], ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 643, 1482, (2017)

First author: Gao, FW, Intra- and Intermolecular Charge Transfer in a Novel Dimer: Cooperatively Enhancing Second-Order Optical Nonlinearity, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 25472, (2017)

First author: Charistos, ND, Canonical Orbital Contributions to the Magnetic Fields Induced by Global and Local Diatropic and Paratropic Ring Currents, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 2594, (2017)

First author: Greene, C, Binding and electrophilic activation of ethylene by zinc(II), cadmium(II), and mercury(II) complexes: A theoretical investigation, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 851, 122, (2017)

First author: Ferreira, H, Packing polymorphism of dicarbonyl-[2-(phenylamino)pent-3-en-4-onato]rhodium(I), JOURNAL OF ORGANOMETALLIC CHEMISTRY, 851, 235, (2017)

First author: Chashmniam, S, NMR investigation and theoretical calculations of the solvent effect on the conformation of valsartan, JOURNAL OF MOLECULAR STRUCTURE, 1148, 73, (2017)

First author: Fias, S, Extension of the source-sink potential approach to Hartree-Fock and density functional theory: A new tool to visualize the ballistic current through molecules, JOURNAL OF CHEMICAL PHYSICS, 147, 73, (2017)

First author: Mahmoodinia, M, Geometrical flexibility of platinum nanoclusters: impacts on catalytic decomposition of ethylene glycol, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 28596, (2017)

First author: Castro, E, Unusual C-2h-Symmetric trans-1-(Bis-pyrrolidine)-tetra-malonate Hexa-Adducts of C-60: The Unexpected Regio- and Stereocontrol Mediated by Malonate-Pyrrolidine Interaction, CHEMISTRY-A EUROPEAN JOURNAL, 23, 15937, (2017)

First author: Fan, JX, Theoretical Study on Charge Transport Properties of Copolymers of Diketopyrrolopyrrole and Oligo-thiophene, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 38, 2053, (2017)

First author: Alkan, F, Relativistic DFT investigation of electronic structure effects arising from doping the Au-25 nanocluster with transition metals, NANOSCALE, 9, 15825, (2017)

First author: Zheng, DY, The promotion effects of thionation and isomerization on charge carrier mobility in naphthalene diimide crystals, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 28175, (2017)

First author: Bortoli, M, Role of the Chalcogen (S, Se, Te) in the Oxidation Mechanism of the Glutathione Peroxidase Active Site, CHEMPHYSCHEM, 18, 2990, (2017)

First author: Rossi, S, Benzodithiophene and Benzotrithiophene as pi Cores for Two- and Three-Blade Propeller-Shaped Ferrocenyl-Based Conjugated Systems, EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 18, 5966, (2017)

First author: Cao, GJ, Dinuclear Metal-Mediated Homo Base Pairs with Metallophilic Interactions: Theoretical Studies of G(2)M(2)(2+) (M = Cu, Ag, and Au) Ions, SCIENTIFIC REPORTS, 7, 5966, (2017)

First author: Krivdin, LB, Calculation of N-15 NMR chemical shifts: Recent advances and perspectives, PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY, 102, 98, (2017)

First author: Iron, MA, Evaluation of the Factors Impacting the Accuracy of C-13 NMR Chemical Shift Predictions using Density Functional Theory-The Advantage of Long-Range Corrected Functionals, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 5798, (2017)

First author: Bombarda, E, Continuum Electrostatic Calculation on Bovine Rhodopsin: Protonation and the Effect of the Membrane Potential, PHOTOCHEMISTRY AND PHOTOBIOLOGY, 93, 1388, (2017)

First author: Buda, F, A Quantum-mechanical Study of the Binding Pocket of Proteorhodopsin: Absorption and Vibrational Spectra Modulated by Analogue Chromophores, PHOTOCHEMISTRY AND PHOTOBIOLOGY, 93, 1399, (2017)

First author: Yen, TW, Studying the varied shapes of gold clusters by an elegant optimization algorithm that hybridizes the density functional tight-binding theory and the density functional theory, COMPUTER PHYSICS COMMUNICATIONS, 220, 143, (2017)

First author: Abella, L, Current status of oxide clusterfullerenes, INORGANICA CHIMICA ACTA, 468, 91, (2017)

First author: Duinea, MI, Aqueous oxidation of iron monosulfide (FeS) in the presence of glycine, JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 804, 165, (2017)

First author: Fanfrlik, J, Pnictogen bonding in pyrazine center dot PnX(5) (Pn = P, As, Sb and X = F, Cl, Br) complexes, JOURNAL OF MOLECULAR MODELING, 23, 165, (2017)

First author: Rogachev, AY, Exploring energetics of dirhodium paddlewheel complexes with pi-ligands of different topologies, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 849-850, 22, (2017)

First author: Mulet-Gas, M, Transformation of doped graphite into cluster-encapsulated fullerene cages, NATURE COMMUNICATIONS, 8, 22, (2017)

First author: Shi, YR, Theoretical study of the charge transport mechanism in pi-stacked systems of organic semiconductor crystals, CRYSTENGCOMM, 19, 6008, (2017)

First author: Mai, S, Excited-states of a rhenium carbonyl diimine complex: solvation models, spin-orbit coupling, and vibrational sampling effects, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 27240, (2017)

First author: Aldegunde, J, Hyperfine structure of alkali-metal diatomic molecules, PHYSICAL REVIEW A, 96, 27240, (2017)

First author: Vinogradov, MM, Thioether Iron Complexes [(X-SMe-7,8-C2B9H10)Fe(C6H6)] (X=9 or 10) as Synthons of Neutral Ferracarborane Fragments, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 96, 4627, (2017)

First author: Molotkov, AP, Iridium Halide Complexes [1,1-X-2-8-SMe2-1,2,8-IrC2B9H10](2) (X = Cl, Br, I): Synthesis, Reactivity and Catalytic Activity, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 96, 4635, (2017)

First author: Chakraborty, D, Effect of functionalization of boron nitride flakes by main group metal clusters on their optoelectronic properties, JOURNAL OF PHYSICS-CONDENSED MATTER, 29, 4635, (2017)

First author: Harris, JW, Molecular Structure and Confining Environment of Sn Sites in Single-Site Chabazite Zeolites, CHEMISTRY OF MATERIALS, 29, 8824, (2017)

First author: Wu, QY, Theoretically unraveling the separation of Am(III)/Eu(III): insights from mixed N,O-donor ligands with variations of central heterocyclic moieties, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 26969, (2017)

First author: Novak, M, Anti-Electrostatic CH-Ion Bonding in Decorated Graphanes, CHEMISTRY-A EUROPEAN JOURNAL, 23, 14931, (2017)

First author: Kumar, PS, Cooperation and Environment Characterize the Low-Lying Optical Spectrum of Liquid Water, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 5077, (2017)

First author: Gayfulin, YM, Facile Substitution of Bridging SO22- Ligands in Re-12 Bioctahedral Cluster Complexes, INORGANIC CHEMISTRY, 56, 12389, (2017)

First author: Kias, F, C-F bond breaking by bare actinide monocations in the gas phase: a relativistic DFT study, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1118, 133, (2017)

First author: Goszczycki, P, Synthesis, crystal structures, and optical properties of the pi-pi interacting pyrrolo[2,3-b] quinoxaline derivatives containing 2-thienyl substituent, JOURNAL OF MOLECULAR STRUCTURE, 1146, 337, (2017)

First author: Hurtado, J, Synthesis, crystal structure, catalytic and anti-Trypanosoma cruzi activity of a new chromium(III) complex containing bis(3,5-dimethylpyrazol-1-yl)methane, JOURNAL OF MOLECULAR STRUCTURE, 1146, 365, (2017)

First author: Gong, LF, The effects of halogen elements on the opening of an icosahedral B-12 framework, JOURNAL OF CHEMICAL PHYSICS, 147, 365, (2017)

First author: Georgopoulou, AN, Site preferences in hetero-metallic [Fe9-xNix] clusters: a combined crystallographic, spectroscopic and theoretical analysis, DALTON TRANSACTIONS, 46, 12835, (2017)

First author: Chi, WJ, Optimizing thienothiophene chain lengths of D-pi-D hole transport materials in perovskite solar cells for improving energy levels and hole mobility, JOURNAL OF MATERIALS CHEMISTRY C, 5, 10055, (2017)

First author: Rezabal, E, The trans Effect in Palladium Phosphine Sulfonate Complexes, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 7709, (2017)

First author: Lorenzoni, A, Morphology and Electronic Properties of N,N’-Ditridecylperylene-3,4,9,10-tetracarboxylic Diimide Layered Aggregates: From Structural Predictions to Charge Transport, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 21857, (2017)

First author: Kubicki, DJ, Phase Segregation in Cs-, Rb- and K-Doped Mixed-Cation (MA)(x)(FA)(1-x)Pbl(3) Hybrid Perovskites from Solid-State NMR, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 14173, (2017)

First author: Kias, F, Redox Properties of Monocyclooctatetraenyl Uranium(IV) and (V) Complexes: Experimental and Relativistic DFT Studies, ORGANOMETALLICS, 36, 3841, (2017)

First author: Patra, R, Rational design of Fe catalysts for olefin aziridination through DFT-based mechanistic analysis, CATALYSIS SCIENCE & TECHNOLOGY, 7, 4388, (2017)

First author: Stepanovic, S, The role of spin states in the catalytic mechanism of the intra- and extradiol cleavage of catechols by O-2, ORGANIC & BIOMOLECULAR CHEMISTRY, 15, 7860, (2017)

First author: Jaoul, A, Assessment of Density Functionals for Computing Thermodynamic Properties of Lanthanide Complexes, CHEMPHYSCHEM, 18, 2688, (2017)

First author: Boughlala, Z, Alkali Metal Cation Affinities of Anionic Main Group-Element Hydrides Across the Periodic Table, CHEMISTRY-AN ASIAN JOURNAL, 12, 2604, (2017)

First author: Rutledge, KM, Macrocycles All Aflutter: Substitution at an Allylic Center Reveals the Conformational Dynamics of [13]-Macrodilactones, CHEMISTRY-AN ASIAN JOURNAL, 12, 2623, (2017)

First author: Chai, JS, X-ray Crystal Structure and Optical Properties of Au38-x,Cu-x(2,4(CH3)(2)C6H3S)(24) (x=0-6) Alloy Nanocluster, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 21665, (2017)

First author: Szatylowiciz, H, Toward the Physical Interpretation of Inductive and Resonance Substituent Effects and Reexamination Based on Quantum Chemical Modeling, ACS OMEGA, 2, 7163, (2017)

First author: Song, Y, Influence of beta-octabromination on free-base triarylcorroles: Electrochemistry and protonation-deprotonation reactions in nonaqueous media, JOURNAL OF PORPHYRINS AND PHTHALOCYANINES, 21, 633, (2017)

First author: Li, YX, Isomeric Effects of Solution Processed Ladder-Type Non-Fullerene Electron Acceptors, SOLAR RRL, 1, 633, (2017)

First author: Pawlak, R, Design and Characterization of an Electrically Powered Single Molecule on Gold, ACS NANO, 11, 9930, (2017)

First author: Southern, SA, Prospects for Pb-207 solid-state NMR studies of lead tetrel bonds, FARADAY DISCUSSIONS, 203, 165, (2017)

First author: Ho, PC, Building new discrete supramolecular assemblies through the interaction of iso-tellurazole N-oxides with Lewis acids and bases, FARADAY DISCUSSIONS, 203, 187, (2017)

First author: Zhang, LJ, Water as a proton mediator for dioxygen-selective oxidation of alcohols by a planar dinuclear butterfly-like Cu-Cu bonding complex: A combined experimental and computational study, JOURNAL OF CATALYSIS, 354, 78, (2017)

First author: Alkan, F, Role of Exact Exchange and Relativistic Approximations in Calculating F-19 Magnetic Shielding in Solids Using a Cluster Ansatz, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 4741, (2017)

First author: Shunmugam, L, Road Map for the Structure-Based Design of Selective Covalent HCV NS3/4A Protease Inhibitors, PROTEIN JOURNAL, 36, 397, (2017)

First author: Aissaoui, T, Computational investigation of the microstructural characteristics and physical properties of glycerol-based deep eutectic solvents, JOURNAL OF MOLECULAR MODELING, 23, 397, (2017)

First author: Bouzidi, Y, Cyanide linkage isomerism in cerium(III) and uranium(III) complexes. A relativistic DFT study, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 847, 82, (2017)

First author: Zhao, YF, TGMin: A global-minimum structure search program based on a constrained basin-hopping algorithm, NANO RESEARCH, 10, 3407, (2017)

First author: Zhang, LS, Theoretical studies on the switching behavior of dithienylethene-containing platinum(II) complexes, JOURNAL OF ORGANOMETALLIC CHEMISTRY, 846, 230, (2017)

First author: Gruden, M, Benchmarking density functional tight binding models for barrier heights and reaction energetics of organic molecules, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 2171, (2017)

First author: Meixmer, P, J(Si,H) Coupling Constants of Activated Si-H Bonds, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 7219, (2017)

First author: Pathak, AD, First-Principles Study of Chemical Mixtures of CaCl2 and MgCl2 Hydrates for Optimized Seasonal Heat Storage, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 20576, (2017)

First author: Mahmoodinia, M, Tuning the Electronic Properties of Single-Atom Pt Catalysts by Functionalization of the Carbon Support Material, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 20802, (2017)

First author: Gozzi, M, Antiproliferative activity of (eta(6)-arene)-ruthenacarborane sandwich complexes against HCT116 and MCF7 cell lines, DALTON TRANSACTIONS, 46, 12067, (2017)

First author: Pan, S, Endohedral gas adsorption by cucurbit[7] uril: a theoretical study, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 24448, (2017)

First author: Ortolan, AO, How the electron-deficient cavity of heterocalixarenes recognizes anions: insights from computation, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 24696, (2017)

First author: Sokolov, MN, Complexes of {W6I8}(4+) Clusters with Carboxylates: Preparation, Electrochemistry, and Luminescence, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 19, 4131, (2017)

First author: Zhang, YH, Charge-transfer mobility and electrical conductivity of PANI as conjugated organic semiconductors, JOURNAL OF CHEMICAL PHYSICS, 147, 4131, (2017)

First author: Martinez, JP, Effects of Dispersion Forces on Structure and Photoinduced Charge Separation in Organic Photovoltaics, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 20134, (2017)

First author: Tsunoyama, H, Development of Integrated Dry-Wet Synthesis Method for Metal Encapsulating Silicon Cage Superatoms of M@Si-16 (M = Ti and Ta), JOURNAL OF PHYSICAL CHEMISTRY C, 121, 20507, (2017)

First author: Procopio, EQ, A family of solution-processable macrocyclic and open-chain oligothiophenes with atropoisomeric scaffolds: structural and electronic features for potential energy applications, NEW JOURNAL OF CHEMISTRY, 41, 10009, (2017)

First author: Shi, YT, A theoretical study on the electronic properties of two ring-fused derivatives of 9,10-diphenylanthracene, NEW JOURNAL OF CHEMISTRY, 41, 10251, (2017)

First author: Jin, X, The structural landscape in 14-vertex clusters of silicon, M@Si-14: when two bonding paradigms collide, DALTON TRANSACTIONS, 46, 11636, (2017)

First author: Gaggioli, CA, The ligand effect on the oxidative addition of dioxygen to gold(I)-hydride complexes, DALTON TRANSACTIONS, 46, 11679, (2017)

First author: Singh, SK, Key role of higher order symmetry and electrostatic ligand field design in the magnetic relaxation of low-coordinate Er(III) complexes, DALTON TRANSACTIONS, 46, 11913, (2017)

First author: Hu, WX, Influence of pi-bridge conjugation on the electrochemical properties within hole transporting materials for perovskite solar cells, NANOSCALE, 9, 12916, (2017)

First author: Zhai, SC, First principle study of electronic structures and optical absorption properties of O and S doped graphite phase carbon nitride (g-C3N4)(6) quantum dots, ACTA PHYSICA SINICA, 66, 12916, (2017)

First author: Hayashi, S, Relativistic Effect on (1)J(M,C) in Me4M, Me3M-, Ph4M, and Ph3M- (M=Pb, Sn, Ge, Si, and/or C): Role of s-Type Lone Pair Orbitals in the Distinct Effect for the Anionic Species, CHEMPHYSCHEM, 18, 2466, (2017)

First author: Padial, JS, Stabilization of 2,6-Diarylanilinum Cation by Through-Space Cation-pi Interactions, JOURNAL OF ORGANIC CHEMISTRY, 82, 9418, (2017)

First author: Baranac-Stojanovic, M, 4-Electron B-N Monocycles: Stability and (Anti)aromaticity, EUROPEAN JOURNAL OF ORGANIC CHEMISTRY, 82, 5163, (2017)

First author: Manzetti, S, Quantum chemical study of regular and irregular geometries of MgO nanoclusters: Effects on magnetizability, electronic properties and physical characteristics, MATERIALS CHEMISTRY AND PHYSICS, 199, 7, (2017)

First author: Diaz, S, ETS-NOCV Decomposition of the Reaction Force: The HCN/CNH Isomerization Reaction Assisted by Water, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 2076, (2017)

First author: Conradie, MM, Rhodium-rhodium interactions in [Rh(beta-diketonato)(CO)(2)] complexes, JOURNAL OF MOLECULAR STRUCTURE, 1144, 280, (2017)

First author: Lam, E, Role of Coordination Number, Geometry, and Local Disorder on Al-27 NMR Chemical Shifts and Quadrupolar Coupling Constants: Case Study with Aluminosilicates, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 19946, (2017)

First author: Gattuso, H, Deciphering the photosensitization mechanisms of hypericin towards biological membranes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 23187, (2017)

First author: Gryn’ova, G, Guidelines and diagnostics for charge carrier tuning in thiophene-based wires, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 23254, (2017)

First author: Chakraborty, D, Change in optoelectronic properties of ExBox(+4) on functionalization and guest encapsulation, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 23373, (2017)

First author: Shen, W, Theoretical study of the substituent effect controlling the radiative and non-radiative decay processes of platinum(II) complexes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 23532, (2017)

First author: Wei, W, Theoretical Investigation on the Interactions of Isoamethyrins and AnO(2)(+/2+) (An=U, Pu), CHEMISTRYSELECT, 2, 8008, (2017)

First author: Couzijn, EPA, Intuitive Quantifiers of Charge Flows in Coordinate Bonding, ORGANOMETALLICS, 36, 3205, (2017)

First author: Tuscher, L, Synthesis, Structure, and Reactivity of Ga-Substituted Distibenes and Sb-Analogues of Bicyclo[1.1.0]butane, CHEMISTRY-A EUROPEAN JOURNAL, 23, 12297, (2017)

First author: Ciborska, A, Silver complexes stabilized by large silanethiolate ligands – crystal structures and luminescence properties, DALTON TRANSACTIONS, 46, 11097, (2017)

First author: Karimova, NV, Optical Properties of Small Gold Clusters Au8L82+ (L = PH3, PPh3): Magnetic Circular Dichroism Spectra, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 19478, (2017)

First author: Soleymani, E, Enantioseparation performance of CNTs as chiral selectors for the separation of ibuprofen isomers: a dispersion corrected DFT study, JOURNAL OF MATERIALS CHEMISTRY B, 5, 6920, (2017)

First author: Grabowski, SJ, H+ Hydrogen Bonds and Their Lithium and Gold Analogues: MP2 and CASPT2 Calculations, CHEMPHYSCHEM, 18, 2409, (2017)

First author: Liang, YZ, Quantum Chemically Estimated Abraham Solute Parameters Using Multiple Solvent-Water Partition Coefficients and Molecular Polarizability, ENVIRONMENTAL SCIENCE & TECHNOLOGY, 51, 9887, (2017)

First author: van Rensburg, AJ, Structural and electronic features of triphenylstibine-functionalized Fischer carbene complexes of molybdenum(0), POLYHEDRON, 133, 307, (2017)

First author: Chashmniam, S, Conformation of repaglinide: A solvent dependent structure, JOURNAL OF MOLECULAR STRUCTURE, 1143, 388, (2017)

First author: Al-Yasari, A, Organoimido-Polyoxometalate Nonlinear Optical Chromophores: A Structural, Spectroscopic, and Computational Study, INORGANIC CHEMISTRY, 56, 10181, (2017)

First author: Mondal, T, DFT Study on C-F Bond Activation by Group 14 Dialkylamino Metalylenes: A Competition between Oxidative Additions versus Substitution Reactions, INORGANIC CHEMISTRY, 56, 10633, (2017)

First author: Shapovalov, VV, Formation of adhesive bonds under contact rotaprint lubrication, JOURNAL OF FRICTION AND WEAR, 38, 411, (2017)

First author: Ryzhikov, MR, Induced currents and an H-1 NMR chemical shifts in transition metal clusters (mu-H)(2)Fe-3(mu(3)-Q)(CO)(9) (Q = S, Se, Te), JOURNAL OF STRUCTURAL CHEMISTRY, 58, 861, (2017)

First author: Mazalov, LN, Electronic structure of functionalized thia- and calix[4]arenes, JOURNAL OF STRUCTURAL CHEMISTRY, 58, 866, (2017)

First author: Vorobyev, VA, FIRST EXAMPLE OF CRYSTAL STRUCTURE OF THE NITROSORUTHENIUM(II) TRINITRATO COMPLEX, JOURNAL OF STRUCTURAL CHEMISTRY, 58, 975, (2017)

First author: Atkins, AJ, Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 4123, (2017)

First author: Philips, A, Quadrupolar NMR Relaxation from ab Initio Molecular Dynamics: Improved Sampling and Cluster Models versus Periodic Calculations, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 4397, (2017)

First author: Haroon, M, An Interesting Behavior and Nonlinear Optical (NLO) Response of Hexamolybdate Metal Cluster: Theoretical Insight into Electro-Optic Modulation of Hybrid Composites, JOURNAL OF CLUSTER SCIENCE, 28, 2693, (2017)

First author: Poater, J, Kekulene: Structure, stability and nature of H center dot center dot center dot H interactions in large PAHs, MOLECULAR ASTROPHYSICS, 8, 19, (2017)

First author: Wei, ZX, The synthesis and electrical transport of ligand-protected Au-13 clusters, EUROPEAN PHYSICAL JOURNAL D, 71, 19, (2017)

First author: Buyens, DMS, Solvent-directed Regioselective Benzylation of Adenine: Characterization of N9-benzyladenine and N3-benzyladenine, JOURNAL OF HETEROCYCLIC CHEMISTRY, 54, 2946, (2017)

First author: Nguyen, TAN, Bonding Situation of Bis-gold Chloride Complexes with N-heterocyclic CarbeneAnalogues [(AuCl)(2)-NHEMe] (E = C – Pb) based on DFT Calculations, ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH, 231, 1467, (2017)

First author: Zhao, MF, Relativistic and distorted wave effects on Xe 4d electron momentum distributions, CHINESE PHYSICS B, 26, 1467, (2017)

First author: Braglia, L, Tuning Pt and Cu sites population inside functionalized UiO-67 MOF by controlling activation conditions, FARADAY DISCUSSIONS, 201, 265, (2017)

First author: Ma, HP, Charge-transport properties of 4-(1,2,2-triphenylvinyl) aniline salicylaldehyde hydrazone: tightpacking induced molecular ‘hardening’, IUCRJ, 4, 695, (2017)

First author: Fieser, ME, Evaluating the electronic structure of formal Ln(II) ions in Ln(II)(C5H4SiMe3)(3)(1-) using XANES spectroscopy and DFT calculations, CHEMICAL SCIENCE, 8, 6076, (2017)

First author: Viesser, RV, The unexpected roles of sigma and pi orbitals in electron donor and acceptor group effects on the C-13 NMR chemical shifts in substituted benzenest, CHEMICAL SCIENCE, 8, 6570, (2017)

First author: Jin, JY, Preparation and characterization of chemically bonded argon-boroxol ring cation complexes, CHEMICAL SCIENCE, 8, 6594, (2017)

First author: Sowmiya, M, Opto-electronic and interfacial charge transfer properties of azobenzene dyes on anatase TiO2 (001) surface – The effect of anchoring group, JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY, 346, 372, (2017)

First author: Chaudhuri, S, Ultrafast photo-induced charge transfer of 1-naphthol and 2-naphthol to halocarbon solvents, CHEMICAL PHYSICS LETTERS, 683, 49, (2017)

First author: Lara-Astiaso, M, Role of electron-nuclear coupled dynamics on charge migration induced by attosecond pulses in glycine, CHEMICAL PHYSICS LETTERS, 683, 357, (2017)

First author: Alonso-Lanza, T, Interaction of Cobalt Atoms, Dimers, and Coo Clusters with Circumcoronene: A Theoretical Study, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 18900, (2017)

First author: Jana, G, MNgCCH (M = Cu, Ag, Au; Ng = Xe, Rn): The First Set of Compounds with M-Ng-C Bonding Motif, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 6491, (2017)

First author: Huhn, WP, One-hundred-three compound band-structure benchmark of post-self-consistent spin-orbit coupling treatments in density functional theory, PHYSICAL REVIEW MATERIALS, 1, 6491, (2017)

First author: Yang, J, Multiscale molecular simulations on interfacial adsorption and permeation of nanoporous graphynes, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 21481, (2017)

First author: Zhang, YH, Influence of the Halogenated Substituent on Charge Transfer Mobility of Aniline Tetramer and Derivatives: Remarkable Anisotropic Mobilities, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 17633, (2017)

First author: Kittikhunnatham, P, Fluorescence Polarization Measurements to Probe Alignment of a Bithiophene Dye in One-Dimensional Channels of Self-Assembled Phenylethynylene Bis-Urea Macrocycle Crystals, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 18102, (2017)

First author: Wu, J, Isohexide Dinitriles: A Versatile Family of Renewable Platform Chemicals, CHEMSUSCHEM, 10, 3202, (2017)

First author: Kang, X, Synthesis and Structure of Self-Assembled Pd2Au23(PPh3)(10)Br-7 Nanocluster: Exploiting Factors That Promote Assembly of Icosahedral Nano-Building-Blocks, CHEMISTRY OF MATERIALS, 29, 6856, (2017)

First author: Ferbinteanu, M, On The Density Functional Theory Treatment of Lanthanide Coordination Compounds: A Comparative Study in a Series of Cu-Ln (Ln = Gd, Tb, Lu) Binuclear Complexes, INORGANIC CHEMISTRY, 56, 9474, (2017)

First author: Mahmoudi, G, Ligand-Driven Coordination Sphere-Induced Engineering of Hybride Materials Constructed from PbCl2 and Bis-Pyridyl Organic Linkers for Single-Component Light-Emitting Phosphors, INORGANIC CHEMISTRY, 56, 9698, (2017)

First author: Werhun, P, Structural and Crystallographic Information from Ni-61 Solid-State NMR Spectroscopy: Diamagnetic Nickel Compounds, INORGANIC CHEMISTRY, 56, 9996, (2017)

First author: Ramanantoanina, H, A non-empirical calculation of 2p core-electron excitation in compounds with 3d transition metal ions using ligand-field and density functional theory (LFDFT), PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 20919, (2017)

First author: Chakraborty, D, Does Confinement Always Lead to Thermodynamically and/or Kinetically Favorable Reactions? A Case Study using Diels-Alder Reactions within ExBox(+4) and CB[7], CHEMPHYSCHEM, 18, 2162, (2017)

First author: Levandowski, BJ, Role of Orbital Interactions and Activation Strain (Distortion Energies) on Reactivities in the Normal and Inverse Electron-Demand Cycloadditions of Strained and Unstrained Cycloalkenes, JOURNAL OF ORGANIC CHEMISTRY, 82, 8668, (2017)

First author: Pushkarevsky, NA, Nature of Bonding in Donor-Acceptor Interactions Exemplified by Complexes of N-Heterocyclic Carbenes with 1,2,5-Telluradiazoles, CHEMISTRY-A EUROPEAN JOURNAL, 23, 10987, (2017)

First author: Genova, A, eQE: An open-source density functional embedding theory code for the condensed phase, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 117, 10987, (2017)

First author: Gray, HB, Electronic structures and photophysics of d(8)-d(8) complexes, COORDINATION CHEMISTRY REVIEWS, 345, 297, (2017)

First author: Natarajan, M, A mononuclear iron carbonyl complex [Fe(mu-bdt) (CO)(2)(PTA)(2)] with bulky phosphine ligands: a model for the [FeFe] hydrogenase enzyme active site with an inverted redox potential, DALTON TRANSACTIONS, 46, 10050, (2017)

First author: Ramaraj, A, Approaches to Sigma Complexes via Displacement of Agostic Interactions: An Experimental and Theoretical Investigation, ORGANOMETALLICS, 36, 2736, (2017)

First author: Thomas, KE, Stabilization and Structure of the cis Tautomer of a Free-Base Porphyrin, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 56, 10088, (2017)

First author: Ayuso, D, Ultrafast charge dynamics in glycine induced by attosecond pulses, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 19767, (2017)

First author: Campbell, JE, Predicted energy-structure-function maps for the evaluation of small molecule organic semiconductors, JOURNAL OF MATERIALS CHEMISTRY C, 5, 7574, (2017)

First author: Aramburu, JA, Large Differences in the Optical Spectrum Associated with the Same Complex: The Effect of the Anisotropy of the Embedding Lattice, INORGANIC CHEMISTRY, 56, 8944, (2017)

First author: Li, ZZ, Monocyclic aromatic compounds B(n)Rg(n)((n-2)+) of boron and rare gasest, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 19109, (2017)

First author: Yuan, HJ, A quantum-chemical insight into the tunable fluorescence color and distinct photoisomerization mechanisms between a novel ESIPT fluorophore and its protonated form, SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 183, 123, (2017)

First author: Tong, H, TDDFT study on recognition mechanism for the oxygen sensing of the cyclometalated platinum (II) complex, SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 183, 371, (2017)

First author: Gao, Y, Solid-State N-15 and O-17 NMR Studies of S-Nitrosothiols, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 7311, (2017)

First author: Engwerda, AHJ, Deracemization of a Racemic Allylic Sulfoxide Using Viedma Ripening, CRYSTAL GROWTH & DESIGN, 17, 4454, (2017)

First author: Pigulski, B, Polyynes as Precursors of Photoluminescent Solvent Polarity Probes, ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 5, 7077, (2017)

First author: Ramanantoanina, H, Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations, JOURNAL OF MOLECULAR MODELING, 23, 7077, (2017)

First author: Novotny, J, Linking the Character of the Metal-Ligand Bond to the Ligand NMR Shielding in Transition-Metal Complexes: NMR Contributions from Spin-Orbit Coupling, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 3586, (2017)

First author: Grabias, E, A DFT study of uranyl hydroxyl complexes: structure and stability of trimers and tetramers, JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY, 313, 455, (2017)

First author: Cai, WT, Single crystal structures and theoretical calculations of uranium endohedral metallofullerenes (U@C-2n, 2n=74, 82) show cage isomer dependent oxidation states for U, CHEMICAL SCIENCE, 8, 5282, (2017)

First author: Yoneya, M, Characterization of crystal polymorphs of the organic semiconductor non-peripheral octa-hexyl phthalocyanine, JAPANESE JOURNAL OF APPLIED PHYSICS, 56, 5282, (2017)

First author: Liu, L, 3D fluorescent cucurbit[7]uril framework linked by anion fluorophore, JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY, 88, 247, (2017)

First author: Bol, M, Differences in the complexation of sodium with methyl esterified carboxymethyl/methoxyacetyl-O-glucans in electrospray ionization-mass spectrometry, INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 419, 20, (2017)

First author: Fadli, S, Coordination chemistry and bonding analysis of tetranuclear transition metal pyrene sandwich complexes, STRUCTURAL CHEMISTRY, 28, 985, (2017)

First author: Valaboju, A, DFT study of host-dopant systems of DPVBi with organophosphorus pi-conjugated materials, COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1113, 61, (2017)

First author: Calhorda, MJ, Structure, bonding and reactivity of seven-coordinate allylic Mo(II) and W(II) complexes, COORDINATION CHEMISTRY REVIEWS, 344, 83, (2017)

First author: Dognon, JP, Electronic structure theory to decipher the chemical bonding in actinide systems, COORDINATION CHEMISTRY REVIEWS, 344, 150, (2017)

First author: Lopez-Tarifa, P, Coulomb couplings in solubilised light harvesting complex II (LHCII): challenging the ideal dipole approximation from TDDFT calculations, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 18311, (2017)

First author: Kelley, MP, On the Origin of Covalent Bonding in Heavy Actinides, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 9901, (2017)

First author: Kubicki, DJ, Cation Dynamics in Mixed-Cation (MA)(x)(FA)(1-x)PbI3 Hybrid Perovskites from Solid-State NMR, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 10055, (2017)

First author: Min, H, Modified Random Sequential Adsorption Model for Understanding Kinetics of Proteins Adsorption at a Liquid-Solid Interface, LANGMUIR, 33, 7215, (2017)

First author: Joy, J, A halogen bond route to shorten the ultrashort sextuple bonds in Cr-2 and Mo-2, CHEMICAL COMMUNICATIONS, 53, 8168, (2017)

First author: Nakatsuka, S, 5,9-Dioxa-13b-Oxophosphanaphtho[3,2,1-de]anthracenes Prepared by Tandem Phospha-Friedel Crafts Reaction as Hole-/Exciton-Blocking Materials for OLEDs, ORGANOMETALLICS, 36, 2622, (2017)

First author: Cortes-Arriagada, D, Oxidized and Si-doped graphene: emerging adsorbents for removal of dioxane, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 17587, (2017)

First author: Safin, DA, Complexes and salts of the nitrogen-rich triazole-tetrazole hybrid ligand with alkali and alkaline earth metal cations: experimental and theoretical findings, NEW JOURNAL OF CHEMISTRY, 41, 6210, (2017)

First author: Biltek, SR, Complete Ag4M2(DMSA)(4) (M = Ni, Pd, Pt, DMSA = Dimercaptosuccinic Acid) Cluster Series: Optical Properties, Stability, and Structural Characterization, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 5324, (2017)

First author: Weerawardene, KLDM, Photoluminescence Origin of Au-38(SR)(24) and Au-22(SR)(18) Nanoparticles: A Theoretical Perspective, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 15416, (2017)

First author: Nguyen, TAN, Can Tetrylone Act in a Similar Fashion to Tetrylene in Ni(CO)(2) Complexes? A Theoretical Study based on a Comparison using DFT Calculations, ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE, 643, 826, (2017)

First author: Munoz-Castro, A, On the formation of smaller p-block endohedral fullerenes: Bonding analysis in the E@C-20 (E=Si, Ge, Sn, Pb) series from relativistic DFT calculations, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 1661, (2017)

First author: Papp, T, Theoretical insights into the nature of PtSn bond: Reevaluating the bonding/back-bonding properties of trichlorostannate with comparison to the cyano ligand, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 1712, (2017)

First author: Shah, JK, Cassandra: An open source Monte Carlo package for molecular simulation, JOURNAL OF COMPUTATIONAL CHEMISTRY, 38, 1727, (2017)

First author: Hamlin, TA, B-DNA model systems in non-terran bio-solvents: implications for structure, stability and replication, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 16969, (2017)

First author: Moustafa, ME, Photoswitchable and pH responsive organoplatinum(II) complexes with azopyridine ligands, DALTON TRANSACTIONS, 46, 8405, (2017)

First author: Majid, A, Computational study of titania-ceria hybrid clusters for electrochemical applications, JOURNAL OF NANOPARTICLE RESEARCH, 19, 8405, (2017)

First author: Nasiri, R, Specificity Switching Pathways in Thermal and Mass Evaporation of Multicomponent Hydrocarbon Droplets: A Mesoscopic Observation, SCIENTIFIC REPORTS, 7, 8405, (2017)

First author: Georgiou, DC, A Strong cis-Effect in an Imidazole-Imidazolium-Substituted Alkene, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 56, 8473, (2017)

First author: Pu, MP, Liberation of H-2 from (o-C6H4Me)(3)P-H(+) + H(-)-B(p-C6F4H)(3) ion-pair: A transition-state in the minimum energy path versus the transient species in Born-Oppenheimer molecular dynamics, JOURNAL OF CHEMICAL PHYSICS, 147, 8473, (2017)

First author: Xiao, P, Mechanistic insights into the light-driven hydrogen evolution reaction from formic acid mediated by an iridium photocatalyst, CATALYSIS SCIENCE & TECHNOLOGY, 7, 2763, (2017)

First author: Galliot, A, Effects of oxygenation on the intercalation of 1,10-phenanthroline-5,6/4,7-dione between DNA base pairs: a computational study, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 16638, (2017)

First author: Wu, Z, The hypothiocyanite radical OSCN and its isomers, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 16713, (2017)

First author: Pogany, L, Series of high spin mononuclear iron(III) complexes with Schiff base ligands derived from 2-hydroxybenzophenones, NEW JOURNAL OF CHEMISTRY, 41, 5904, (2017)

First author: Lo, WKC, [Pt(bipy)(ONO2)(2)] and [{(bipy)Pt(mu-O2NO)(2)Pt(bipy)}(2)](NO3)(4): Empirically identical but structurally distinct complexes obtained from a basic aqueous solution of [Pt(bipy)(2)](NO3)(2), POLYHEDRON, 130, 145, (2017)

First author: Heshmat, M, Carbonyl Activation by Borane Lewis Acid Complexation: Transition States of H-2 Splitting at the Activated Carbonyl Carbon Atom in a Lewis Basic Solvent and the Proton-Transfer Dynamics of the Boroalkoxide Intermediate, CHEMISTRY-A EUROPEAN JOURNAL, 23, 9098, (2017)

First author: Chapellet, LL, Experimental and Theoretical Study of the Complexation of Cesium and Thallium Cations by a Water-Soluble Cryptophane, CHEMISTRYSELECT, 2, 5292, (2017)

First author: Marchenko, A, Uranyl Carbonate Complexes in Aqueous Solution and Their Ligand NMR Chemical Shifts and O-17 Quadrupolar Relaxation Studied by ab Initio Molecular Dynamics, INORGANIC CHEMISTRY, 56, 7384, (2017)

First author: Chong, DP, Computational Study of the Electron Spectra of Acetamide and N-methylformamide, CROATICA CHEMICA ACTA, 90, 99, (2017)

First author: Kobera, L, Multinuclear solid-state magnetic resonance study of oxo-bridged diniobium and quadruply-bonded dimolybdenum carboxylate clusters, SOLID STATE NUCLEAR MAGNETIC RESONANCE, 84, 20, (2017)

First author: Kong, XQ, Solid-state O-17 NMR study of 2-acylbenzoic acids and warfarin, SOLID STATE NUCLEAR MAGNETIC RESONANCE, 84, 59, (2017)

First author: Yepes, D, Effect of Lewis acid bulkiness on the stereoselectivity of Diels-Alder reactions between acyclic dienes and alpha,beta-enals, ORGANIC CHEMISTRY FRONTIERS, 4, 1390, (2017)

First author: Laloo, JZA, ExcelAutomat: a tool for systematic processing of files as applied to quantum chemical calculations, JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 31, 667, (2017)

First author: Gieseking, RL, Semiempirical modeling of electrochemical charge transfer, FARADAY DISCUSSIONS, 199, 547, (2017)

First author: Pan, S, Modeling of 1-D Nanowires and analyzing their Hydrogen and Noble Gas Binding Ability, JOURNAL OF CHEMICAL SCIENCES, 129, 849, (2017)

First author: Morgenstern, A, Quantified electrostatic preorganization in enzymes using the geometry of the electron charge density, CHEMICAL SCIENCE, 8, 5010, (2017)

First author: Pathak, AD, Diffusive transport of water in magnesium chloride dihydrate under various external conditions for long term heat storage: A ReaxFF-MD study, EUROPEAN JOURNAL OF MECHANICS B-FLUIDS, 64, 93, (2017)

First author: Braun, M, Multi-domain muffin tin finite element density functional calculations for small molecules, COMPUTERS & MATHEMATICS WITH APPLICATIONS, 74, 35, (2017)

First author: Gao, Y, Ce@Au-14: A Bimetallic Superatom Cluster with 18-Electron Rule, JOURNAL OF ELECTRONIC MATERIALS, 46, 3899, (2017)

First author: Grabowski, K, Multiscale electro-mechanical modeling of carbon nanotube composites, COMPUTATIONAL MATERIALS SCIENCE, 135, 169, (2017)

First author: Liu, ZL, Observation of promoted C-O bond weakening on the heterometallic nickel-silver: Photoelectron velocity-map imaging spectroscopy of AgNi(CO)n(-), JOURNAL OF CHEMICAL PHYSICS, 146, 169, (2017)

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: Zhang, WW, Second-Generation ReaxFF Water Force Field: Improvements in the Description of Water Density and OH-Anion Diffusion, JOURNAL OF PHYSICAL CHEMISTRY B, 121, 6021, (2017)

First author: Lee, D, Higher-Energy Charge Transfer States Facilitate Charge Separation in Donor-Acceptor Molecular Dyads, JOURNAL OF PHYSICAL CHEMISTRY C, 121, 13043, (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: Ji, LF, Theoretical investigations into the charge transfer properties of thiophene alpha-substituted naphthodithiophene diimides: excellent n-channel and ambipolar organic semiconductors, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19, 13978, (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: Manzetti, S, State-of-the-art developments in metal and carbon-based semiconducting nanomaterials: applications and functions in spintronics, nanophotonics, and nanomagnetics, ADVANCES IN MANUFACTURING, 5, 105, (2017)

First author: Li, SHL, Franck-Condon Models for Simulating the Band Shape of Electronic Absorption Spectra, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 13, 2823, (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: Michael, JR, On the error in the nucleus-centered multipolar expansion of molecular electron density and its topology: A direct-space computational study, JOURNAL OF CHEMICAL PHYSICS, 146, 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, 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: Szatylowicz, H, Inductive or Field Substituent Effect? Quantum Chemical Modeling of Interactions in 1-Monosubstituted Bicyclooctane Derivatives, ACS OMEGA, 2, 1746, (2017)

First author: Chen, X, DFT Study of the Oxygen Reduction Reaction Activity on Fe-N-4-Patched Carbon Nanotubes: The Influence of the Diameter and Length, MATERIALS, 10, 1746, (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: Kutateladze, AG, High-Throughput in Silico Structure Validation and Revision of Halogenated Natural Products Is Enabled by Parametric Corrections to DFT-Computed C-13 NMR Chemical Shifts and Spin-Spin Coupling Constants, JOURNAL OF ORGANIC CHEMISTRY, 82, 3368, (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: Munoz-Castro, A, Computational Study of C-13 NMR Chemical Shift Anisotropy Patterns in C20H10 and [C20H10](4-). Insights into Their Variation upon Planarization and Formation of Concentric Aromatic Species in the Smaller Isolated-Pentagon Structural Motif, JOURNAL OF PHYSICAL CHEMISTRY A, 121, 2698, (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: Yoshimura, T, Synthesis, Structures, and Proton Self-Exchange Reaction of mu(3)-Oxido/Hydroxido Bridged Trinuclear Uranyl(VI) Complexes with Tridentate Schiff-Base Ligands, INORGANIC CHEMISTRY, 56, 4057, (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: Blades, WH, Evolution of the Spin Magnetic Moments and Atomic Valence of Vanadium in VCux+, VAgx+, and VAux+ Clusters (x=3-14), JOURNAL OF PHYSICAL CHEMISTRY A, 121, 2990, (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: Ma, HP, A DFT Study on the Electronic Structures and Conducting Properties of Rubrene and its Derivatives in Organic Field-Effect Transistors, SCIENTIFIC REPORTS, 7, 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, Coordination chemistry of mercury(II) with 2-pyridylnitrones: monomers to polymers, DALTON TRANSACTIONS, 46, 3579, (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: 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: Paragi, G, The evaluation of 5-amino- and 5-hydroxyuracil derivatives as potential quadruplex-forming agents, ORGANIC & BIOMOLECULAR CHEMISTRY, 15, 7270, (2017)

First author: Kang, X, Au15Ag3(SPhMe2)(14) Nanoclusters – Crystal Structure and Insights into Ligand-Induced Variation, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 15, 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: 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: 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: Paragi, G, Cooperativity in the Self-Assembly of the Guanine Nucleobase into Quartet and Ribbon Structures on Surfaces, CHEMISTRY-A EUROPEAN JOURNAL, 23, 3042, (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: 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: Akkerman, QA, Nearly Monodisperse Insulator Cs4PbX6 (X = Cl, Br, I) Nanocrystals, Their Mixed Halide Compositions, and Their Transformation into CsPbX3 Nanocrystals, NANO LETTERS, 17, 1924, (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, 1924, (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: 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: Chen, X, Germanium Nanotube as the Catalyst for Oxygen Reduction Reaction: Performance and Mechanism, ACTA CHIMICA SINICA, 75, 189, (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: Vorobyev, V, Triammine fac and mer Coordination for Ruthenium-Nitrosyl Complexes: Synthesis and Characterization of [RuNO(NH3)(3)Cl-2]Cl, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, 56, 971, (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: Vorobyev, V, Nitrosyl cis-dichlorodiammine ruthenium complex with bridging H3O2- ligand, INORGANIC CHEMISTRY COMMUNICATIONS, 76, 40, (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: Jash, B, A metal-mediated base pair that discriminates between the canonical pyrimidine nucleobases, CHEMICAL SCIENCE, 8, 1337, (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: Mawale, RM, Laser Desorption Ionization Quadrupole Ion Trap Time-of-Flight Mass Spectrometry of Au (m) Fe (n) (+/-) Clusters Generated from Gold-Iron Nanoparticles and their Giant Nanoflowers. Electrochemical and/or Plasma Assisted Synthesis, JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 28, 215, (2017)

First author: Goesten, MG, Eight-coordinate fluoride in a silicate double-four-ring, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF, 114, 828, (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: 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: 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: 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: 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: 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, 854, (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: Yau, SH, Optical Properties and Structural Relationships of the Silver Nanoclusters Ag-32(SG)(19) and Ag-15(SG)(11), JOURNAL OF PHYSICAL CHEMISTRY C, 121, 1349, (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: Berruyer, P, Three-Dimensional Structure Determination of Surface Sites, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 139, 849, (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: Calborean, A, Combined molecular and periodic DFT analysis of the adsorption of co macrocycles on graphene, JOURNAL OF COMPUTATIONAL CHEMISTRY, 39, 130, (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: 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: 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: Niu, XH, Photoabsorption Tolerance of Intrinsic Point Defects and Oxidation in Black Phosphorus Quantum Dots, JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 8, 161, (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: 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: Baddour, FG, Pt-Mg, Pt-Ca, and Pt-Zn Lantern Complexes and Metal-Only Donor-Acceptor Interactions, INORGANIC CHEMISTRY, 56, 452, (2017)

First author: Medeleanu, M, THE INFLUENCE OF AZA-SUBSTITUTION ON THE AROMATICITY OF SUMANENE, STUDIA UNIVERSITATIS BABES-BOLYAI CHEMIA, 62, 105, (2017)

First author: Magana-Vergara, NE, Synthesis of Frechet-type poly(aryl ether) dendrimers with allyl end groups: comparative convergent and divergent approaches, ARKIVOC, 62, 117, (2017)

First author: Rusakov, YY, On the significant relativistic heavy atom effect on C-13 NMR chemical shifts of beta- and gamma-carbons in seleno- and telluroketones, MOLECULAR PHYSICS, 115, 3117, (2017)

First author: Holzer, C, Quasi-relativistic two-component computations of intermolecular dispersion energies, MOLECULAR PHYSICS, 115, 2775, (2017)

First author: Hermann, A, CHEMICAL BONDING AT HIGH PRESSURE, REVIEWS IN COMPUTATIONAL CHEMISTRY, VOL 30, 30, 1, (2017)

First author: Zhang, XX, Reactive molecular dynamics study of the decomposition mechanism of the environmentally friendly insulating medium C3F7CN, RSC ADVANCES, 7, 50663, (2017)

First author: Lv, Y, Theoretical investigations on the structure-property relationships of Au-13 and AuxM13-x nanoclusters, RSC ADVANCES, 7, 51538, (2017)

First author: Ashwell, AP, A Time-Dependent Density Functional Theory Study of the Impact of Ligand Passivation on the Plasmonic Behavior of Ag Nanoclusters, ADVANCES IN QUANTUM CHEMISTRY: RATNER VOLUME, 75, 117, (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: 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: 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: 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: 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: Miorelli, J, Using Computational Visualizations of the Charge Density To Guide First-Year Chemistry Students through the Chemical Bond, JOURNAL OF CHEMICAL EDUCATION, 94, 67, (2017)

First author: Chong, DP, Computational study of the anticancer drug cisplatin, CANADIAN JOURNAL OF CHEMISTRY, 95, 95, (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,
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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,
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First author: Heinen, J, Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials Using Force Field Calculations Based on Energy Decomposed Density Functional Theory,
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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,
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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,
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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,
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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],
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First author: Lutz, JJ, Deviations from Born-Oppenheimer mass scaling in spectroscopy and ultracold molecular physics,
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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,
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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,
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First author: Ajdacic, V, Decarbonylative Dibromination of 5-Phenylthiophene-2-carbaldehyde with Bromine,
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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,
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First author: Bouchouit, M, Synthesis, X-ray structure, theoretical investigation, corrosion inhibition and antimicrobial activity of benzimidazole thioether and theirs metal complexes,
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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,
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First author: Kahlfuss, C, Electron-Triggered Metamorphism in Porphyrin-Based Self-Assembled Coordination Polymers,
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First author: van Rensburg, AJ, Electrochemical and X-ray photoelectron spectroscopic insights into Molybdenum(0) Fischer ethoxycarbene complexes,
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First author: Witte, K, Magnesium K-Edge NEXAFS Spectroscopy of Chlorophyll alpha in Solution,
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First author: Abella, L, Sc3O@I-h(7)-C-80: A Trimetallic Oxide Clusterfullerene Abundant in the Raw Soot,
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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,
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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,
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First author: Stankovic, B, Theoretical study of nitrodibenzofurans: A possible relationship between molecular properties and mutagenic activity,
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First author: Andjelkovic, L, Resolving the origin of the multimode Jahn-Teller effect in metallophthalocyanines,
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First author: Khemiri, N, Theoretical investigation on two different mechanisms of fulleropyrrolidine formation,
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First author: Kaloni, TP, Band gap modulation in polythiophene and polypyrrole-based systems,
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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,
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First author: Decleva, P, Attosecond electronic and nuclear quantum photodynamics of ozone monitored with time and angle resolved photoelectron spectra,
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First author: Conradie, MM, X-ray and electronic structure of tris(benzoylacetonato-kappa O-2,O ‘)iron(III),
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First author: Dadsetani, M, Theoretical study of optical activity of 1:1 hydrogen bond complexes of water with S-warfarin,
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First author: Iturbe, C, Design and synthesis of non-symmetric phenylpyridine type ligands. Experimental and theoretical studies of their corresponding iridium complexes,
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First author: Patra, R, DFT analysis of the electronic structure of Fe(IV) species active in nitrene transfer catalysis: influence of the coordination sphere,
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First author: Sibbald, PA, A theoretical analysis of substituent electronic effects on phosphine-borane bonds,
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First author: Pande, S, Structural Evolution of Core-Shell Gold Nanoclusters: Au-n(-) (n=42-50),
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First author: de Ruiter, JM, Electrochemical and Spectroscopic Study of Mononuclear Ruthenium Water Oxidation Catalysts: A Combined Experimental and Theoretical Investigation,
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First author: Kuhn, A, Synthesis, electrochemical and DFT study of octahedral bis(beta-diketonato)-titanium(IV) complexes,
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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*],
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First author: Gendron, F, Ligand NMR Chemical Shift Calculations for Paramagnetic Metal Complexes: 5f(1) vs 5f(2) Actinides,
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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,
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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,
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First author: Burnin, A, Direct growth by arc discharge and computational study of zinc sulfide nanotubes,
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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,
JOURNAL OF MOLECULAR LIQUIDS, 215, 308, (2016)

First author: Gao, Y, Actinide-embedded gold superatom models: Electronic structure, spectroscopic properties, and applications in surface-enhanced Raman scattering,
NANO RESEARCH, 9, 622, (2016)

First author: Cheng, J, Guanidimidazole-quanternized and cross-linked alkaline polymer electrolyte membrane for fuel cell application,
JOURNAL OF MEMBRANE SCIENCE, 501, 100, (2016)

First author: Bowen, AM, Exploiting orientation-selective DEER: determining molecular structure in systems containing Cu(II) centres,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 5981, (2016)

First author: Ponzi, A, Photoionization of furan from the ground and excited electronic states,
JOURNAL OF CHEMICAL PHYSICS, 144, 5981, (2016)

First author: Roy, SK, A combined photoelectron spectroscopy and relativistic ab initio studies of the electronic structures of UFO and UFO-,
JOURNAL OF CHEMICAL PHYSICS, 144, 5981, (2016)

First author: Ogawa, J, Structural Effects of the Donor Moiety on Reduction Kinetics of Oxidized Dye in Dye-Sensitized Solar Cells,
JOURNAL OF PHYSICAL CHEMISTRY C, 120, 3612, (2016)

First author: Halbert, S, Elucidating the Link between NMR Chemical Shifts and Electronic Structure in d(0) Olefin Metathesis Catalysts,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 2261, (2016)

First author: Hamzaoui, B, Solid-State NMR and DFT Studies on the Formation of Well-Defined Silica-Supported Tantallaaziridines: From Synthesis to Catalytic Application,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 3000, (2016)

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,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 5638, (2016)

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,
CHEMPHYSCHEM, 17, 474, (2016)

First author: Zhong, YX, A theoretical probe of high-valence uranium and transuranium silylamides: Structural and redox properties,
CHEMICAL PHYSICS LETTERS, 646, 75, (2016)

First author: Alfurayj, IA, Structural Characterization of Thermochromic and Spin Equilibria in Solid-State Ni(detu)(4)Cl-2 (detu = N,N ‘-Diethylthiourea),
INORGANIC CHEMISTRY, 55, 1469, (2016)

First author: Tang, QQ, Sc2O@C-3v(8)-C-82: A Missing Isomer of Sc2O@C-82,
INORGANIC CHEMISTRY, 55, 1926, (2016)

First author: Jian, JW, Observation of Main-Group Tricarbonyls [B(CO)(3)] and [C(CO)(3)](+) Featuring a Tilted One-Electron Donor Carbonyl Ligand,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 2376, (2016)

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,
JOURNAL OF CHEMICAL PHYSICS, 144, 1660, (2016)

First author: Jin, JY, The [B-3(NN)(3)](+) and [B-3(CO)(3)](+) Complexes Featuring the Smallest -Aromatic Species B-3(+),
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 55, 2078, (2016)

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,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 138, 1126, (2016)

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),
JOURNAL OF PHYSICAL CHEMISTRY A, 120, 1084, (2016)

First author: Jacobsen, H, Coordination chemistry of oxygen difluoride – an ETS-NOCV analysis,
CANADIAN JOURNAL OF CHEMISTRY, 94, 149, (2016)

First author: Jin, JY, Infrared Photodisssociation Spectroscopy of Boron Carbonyl Cation Cornplexes,
CHINESE JOURNAL OF CHEMICAL PHYSICS, 29, 47, (2016)

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,
INORGANIC CHEMISTRY, 55, 1192, (2016)

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,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 803, 21, (2016)

First author: Yue, NLS, Dimerization of an organoplatinum complex triggered by oxidative addition: A model for dynamic ring-opening polymerization,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 803, 45, (2016)

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+,
JOURNAL OF LUMINESCENCE, 170, 560, (2016)

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,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1076, 23, (2016)

First author: Mulder, JR, Substituent Effects on the Optical Properties of Naphthalenediimides: A Frontier Orbital Analysis Across the Periodic Table,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 37, 304, (2016)

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),
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 802, 49, (2016)

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,
CHEMISTRY-A EUROPEAN JOURNAL, 22, 704, (2016)

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,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 295, (2016)

First author: Vargas-Caamal, A, How strong are the metallocene-metallocene interactions? Cases of ferrocene, ruthenocene, and osmocene,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 550, (2016)

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,
FARADAY DISCUSSIONS, 194, 41, (2016)

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,
FARADAY DISCUSSIONS, 194, 639, (2016)

First author: Gaggioli, CA, Dioxygen insertion into the gold(I)-hydride bond: spin orbit coupling effects in the spotlight for oxidative addition,
CHEMICAL SCIENCE, 7, 7034, (2016)

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,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 18, 31744, (2016)

First author: Cheng, ZP, The redox mechanism of Np-VI with hydrazine: a DFT study,
RSC ADVANCES, 6, 109045, (2016)

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,
RSC ADVANCES, 6, 113513, (2016)

First author: Tang, XQ, Theoretical investigations of the small molecular acceptor materials based on oligothiophene – naphthalene diimide in organic solar cells,
RSC ADVANCES, 6, 102159, (2016)

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,
JOURNAL OF THE SERBIAN CHEMICAL SOCIETY, 81, 1263, (2016)

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,
CRYSTENGCOMM, 18, 7249, (2016)

First author: Pan, S, Noble gas bound beryllium chromate and beryllium hydrogen phosphate: a comparison with noble gas bound beryllium oxide,
RSC ADVANCES, 6, 92786, (2016)

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,
RSC ADVANCES, 6, 85891, (2016)

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,
RSC ADVANCES, 6, 80830, (2016)

First author: Weinhold, F, What is NBO analysis and how is it useful?,
INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY, 35, 399, (2016)

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,
RSC ADVANCES, 6, 78241, (2016)

First author: Saha, R, Noble gas supported B-3(+) cluster: formation of strong covalent noble gas-boron bonds,
RSC ADVANCES, 6, 78611, (2016)

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,
SMART SCIENCE, 4, 28, (2016)

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,
RSC ADVANCES, 6, S7057, (2016)

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,
JOURNAL OF MATERIALS CHEMISTRY C, 4, 4863, (2016)

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,
JOURNAL OF MATERIALS CHEMISTRY C, 4, 5059, (2016)

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,
JOURNAL OF MATERIALS CHEMISTRY C, 4, 5202, (2016)

First author: Viveka, S, Synthesis, characterization, single crystal X-ray diffraction and DFT studies of ethyl 5-methyl-1-phenyl-1H-pyrazole-4-carboxylate,
MOLECULAR CRYSTALS AND LIQUID CRYSTALS, 629, 135, (2016)

First author: Rusakova, IL, Theoretical grounds of relativistic methods for calculation of spin – spin coupling constants in nuclear magnetic resonance spectra,
RUSSIAN CHEMICAL REVIEWS, 85, 356, (2016)

First author: Wolters, LP, d(10)-ML2 Complexes: Structure, Bonding, and Catalytic Activity,
COMPUTATIONAL STUDIES IN ORGANOMETALLIC CHEMISTRY, 167, 139, (2016)

First author: Du, JH, Tuning the electronic and photophysical properties of platinum(II) complexes through ancillary ligand modification: a theoretical study,
MOLECULAR SIMULATION, 42, 1035, (2016)

First author: Wielandt, JW, Self-Assembly of Square-Planar Halide Complexes of Trimethylphosphine-Stabilized Diphenyl-Arsenium, -Stibenium, and -Bismuthenium Hexafluorophosphates,
AUSTRALIAN JOURNAL OF CHEMISTRY, 69, 524, (2016)

First author: Luo, ZX, What determines if a ligand activates or passivates a superatom cluster?,
CHEMICAL SCIENCE, 7, 3067, (2016)

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,
COMMENTS ON INORGANIC CHEMISTRY, 36, 196, (2016)

First author: Umadevi, P, Metal-interacted histidine dimer: an ETS-NOCV and XANES study,
RSC ADVANCES, 6, 38919, (2016)

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,
DALTON TRANSACTIONS, 45, 7028, (2016)

First author: Kosnik, SC, A zwitterionic triphosphenium compound as a tunable multifunctional donor,
DALTON TRANSACTIONS, 45, 6251, (2016)

First author: Lei, YY, High stability of the He atom confined in a U@C-60 fullerene,
RSC ADVANCES, 6, 29288, (2016)

First author: Herman, A, Propeller-Like Chirality of Methyl-Tris (2,6-diisopropylphenoxy)Silylsulfide,
SILICON, 8, 105, (2016)

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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: 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: 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: 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: 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: 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: 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: 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: Binding, SC, Synthesis, Structure, and Bonding for Bis(permethylpentalene)diiron,
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First author: Lai, CT, Light-Driven Ca2+ Ion Pump: How Does It Work?,
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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: Gong, Y, Electrospray production and collisional dissociation ofg lanthanide/methylsulfonyl anion complexes: Sulfur dioxide anion as ag ligand,
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First author: Lashgari, A, Two fluoro compounds of main group elements: Synthesis,g characterization, theoretical and spectroscopic study,
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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,
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First author: Smolentsev, G, Time-resolved X-ray absorption spectroscopy for the study of molecularg systems relevant for artificial photosynthesis,
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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: Mei, L, Silver Ion-Mediated Heterometallic Three-Fold Interpenetrating Uranylg Organic Framework,
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First author: Heck, A, Multi-Scale Approach to Non-Adiabatic Charge Transport in High-Mobilityg Organic Semiconductors,
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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: 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: Hauser, SA, Iridium Complexes of the Conformationally Rigid IBioxMe(4) Ligand:g Hydride Complexes and Dehydrogenation of Cyclooctene,
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First author: Kvapilova, H, Electronic Excited States of Tungsten(0) Arylisocyanides,
INORGANIC CHEMISTRY, 54, 8518, (2015)

First author: Lee, C, Water Splitting Processes on Mn4O4 and CaMn3O4 Model Cubane Systems,
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 9325, (2015)

First author: Koch, M, Bimodal Exciplex Formation in Bimolecular Photoinduced Electron Transferg Revealed by Ultrafast Time-Resolved Infrared Absorption,
JOURNAL OF PHYSICAL CHEMISTRY B, 119, 11846, (2015)

First author: Dimuthu, KL, Strong Tunable Visible Absorption Predicted for Polysilo-acenes Usingg TDDFT Calculations,
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 6, 3341, (2015)

First author: Mavroudakis, E, On the Use of Quantum Chemistry for the Determination of Propagation,g Copolymerization, and Secondary Reaction Kinetics in Free Radicalg Polymerization,
POLYMERS, 7, 1789, (2015)

First author: Kolesnikov, VI, Compatibility of chemical elements at grain boundaries in steel,
DOKLADY PHYSICAL CHEMISTRY, 464, 194, (2015)

First author: Kong, XQ, A solid-state O-17 NMR study of platinum-carboxylate complexes:g carboplatin and oxaliplatin,
CANADIAN JOURNAL OF CHEMISTRY, 93, 945, (2015)

First author: Seidu, I, Applications of Time-Dependent and Time-Independent Density Functionalg Theory to Electronic Transitions in Tetrahedral d(0) Metal Oxides,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 4041, (2015)

First author: Carlson, RK, Can Multiconfigurational Self-Consistent Field Theory and Densityg Functional Theory Correctly Predict the Ground State ofg Metal-Metal-Bonded Complexes?,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 4093, (2015)

First author: Guda, SA, Optimized Finite Difference Method for the Full-Potential XANESg Simulations: Application to Molecular Adsorption Geometries in MOFs andg Metal-Ligand Intersystem Crossing Transients,
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 11, 4512, (2015)

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,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 792, 167, (2015)

First author: Bharathi, K, Structural, electronic and magnetic properties of some early vs lateg transition dimetallaborane clusters – A theoretical investigation,
JOURNAL OF ORGANOMETALLIC CHEMISTRY, 792, 220, (2015)

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,
THEORETICAL CHEMISTRY ACCOUNTS, 134, 50, (2015)

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,
COORDINATION CHEMISTRY REVIEWS, 295, 46, (2015)

First author: Mehmood, U, Theoretical study of benzene/thiophene based photosensitizers for dyeg sensitized solar cells (DSSCs),
DYES AND PIGMENTS, 118, 152, (2015)

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,
CHEMISTRY-A EUROPEAN JOURNAL, 21, 9133, (2015)

First author: Mingos, DMP, A theoretical analysis of ambivalent and ambiphilic Lewis acid/basesg with symmetry signatures,
COORDINATION CHEMISTRY REVIEWS, 293, 2, (2015)

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,
CHEMISTRYOPEN, 4, 318, (2015)

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,
CHEMPHYSCHEM, 16, 1491, (2015)

First author: Cheng, Y, First-principle study of the structural, electronic and opticalg properties of defected amorphous silica,
JOURNAL OF NON-CRYSTALLINE SOLIDS, 416, 36, (2015)

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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First author: Lasser, L, Energy Level Alignment at Titanium Oxide-Dye Interfaces: Implicationsg for Electron Injection and Light Harvesting,
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,
MACROMOLECULAR MATERIALS AND ENGINEERING, 300, 497, (2015)

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,
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 137, 4993, (2015)

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,
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 1058, 41, (2015)

First author: Huang, JD, Electronic Structure and Microscopic Charge-Transport Properties of ag New-Type Diketopyrrolopyrrole-Based Material,
JOURNAL OF COMPUTATIONAL CHEMISTRY, 36, 695, (2015)

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,
ORGANOMETALLICS, 34, 1301, (2015)

First author: Guidez, EB, Time-Dependent Density Functional Theory Study of the Luminescenceg Properties of Gold Phosphine Thiolate Complexes,
JOURNAL OF PHYSICAL CHEMISTRY A, 119, 3337, (2015)

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),
JOURNAL OF CHEMICAL PHYSICS, 142, 5727, (2015)

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)

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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,
POLYHEDRON, 86, 81, (2015)

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,
JOURNAL OF PHYSICAL CHEMISTRY C, 119, 242, (2015)

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,
JOURNAL OF ORGANIC CHEMISTRY, 80, 141, (2015)

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),
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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,
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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,
RSC ADVANCES, 5, 84311, (2015)

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,
RSC ADVANCES, 5, 80661, (2015)

First author: Filippi, A, Electronic structure and conformational flexibility of D-cycloserine,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 25845, (2015)

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,
RSC ADVANCES, 5, 80076, (2015)

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,
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 17, 24925, (2015)

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