Publications & Research Highlights

W. Wang, M. J. Nilges, T. B. Rauchfuss, and M. Stein, Isolation of a Mixed Valence Diiron Hydride: Evidence for a Spectator Hydride in Hydrogen Evolution Catalysis J. Am. Chem. Soc. 135, 3633-3639 (2013)

M. L. Perrin, C. J. O. Verzijl, C. A. Martin, A. J. Shaikh, R. Eelkema, J. H. van Esch, J. M. van Ruitenbeek, J. M. Thijssen, H. S. J. van der Zant, and D. Dulic Large tunable image-charge effects in single-molecule junctions. Nature Nanotech. 8, 282-287 (2013)

S. R. Biltek, S. Mandal, A. Sen, A. C. Reber, A. F. Pedicini, S. V. Khanna, Synthesis and Structural Characterization of an Atom-Precise Bimetallic Nanocluster, Ag₄Ni₂(DMSA)₄ , J. Am. Chem. Soc. 135, 26-29 (2013)

E. F. van der Eide, P. Yang, E. D. Walter, T. Liu, and R. M. Bullock, Dinuclear Metalloradicals Featuring Unsupported Metal-Metal Bonds Angew. Chem. Int. Ed. 51, 8361-8364 (2012)

A. Bagno, G. Saielli, Understanding the extraordinary deshielding of ¹²⁹Xe in a permetallated cryptophane by relativistic DFT. Chem. Eur. J. 18, 7341-7345 (2012)
M. Ledbetter, G. Saielli, A. Bagno, N. Tran, M. V. Romalis, Observation of scalar nuclear spin-spin coupling in van der Waals complexes. Proc. Natl. Acad. Sci. USA 109, 12393-12397 (2012)

K. Yu. Monakhov and C. Gourlaouen, 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, 4415-4428 (2012)

A. R. G. Smith, M. J. Riley, P. L. Burn, I. R. Gentle, S.-C. Lo, and B. J. Powell Effects of Fluorination on Iridium(III) Complex Phosphorescence: Magnetic Circular Dichroism and Relativistic Time-Dependent Density Functional Theory Inorg. Chem., 51, 2821-2831 (2012).

A. Kovyrshin and J. Neugebauer Potential-energy surfaces of local excited states from subsystem- and selective Kohn-Sham-TDDFT. Chem. Phys., 391, 147-156 (2011).
M. Pavanello and J. Neugebauer Modelling charge transfer reactions with the frozen density embedding formalism. J. Chem. Phys., 135, 234103 (2011).
A. Solovyeva, M. Pavanello, and J. Neugebauer Spin densities from subsystem density-functional theory: Assessment and application to a photosynthetic reaction center complex model J. Chem. Phys., 136, 194014 (2012).

S. Simpson and E. Zurek, Substituted Benzene Derivatives on the Cu(111) Surface J. Phys. Chem. C, 116, 12636-12643 (2012).

M. Garcia-Borràs, S. Osuna, J. M. Luis, M. Swart, and M. Solà, 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 Chem. Eur. J., 18, 7141-7154 (2012).

I. Alperovich, G. Smolentsev, D. Moonshiram, J.W. Jurss, J.J. Concepcion, T.J. Meyer, A. Soldatov, Y. Pushkar Understanding the Electronic Structure of 4d Metal Complexes: From Molecular Spinors to L-Edge Spectra of a di-Ru Catalyst J. Am. Chem. Soc., 133 15786-15794 (2011).

R. De Francesco, M. Stener, and G. Fronzoni, Theoretical Study of Near-Edge X-ray Absorption Fine Structure Spectra of Metal Phthalocyanines at C and N K-Edges J. Phys. Chem. A, 116 2285-22894 (2012).

V. M. Bermudez, J. T. Robinson, Effects of Molecular Adsorption on the Electronic Structure of Single-Layer Graphene Langmuir, 27, 11026-11036 (2011).

F. Castro-Marcano, A. M. Kamat, M. F. Russo Jr., A. C. T. van Duin, J. P. Matthews, Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field Combustion and Flame, 159 (3), 1272-1285 (2012).

S. M. Morton and L. Jensen, A discrete interaction model/quantum mechanical method to describe the interaction of metal nanoparticles and molecular absorption J. Chem. Phys. 135, 134103 (2011)

C. Fonseca Guerra, H. Zijlstra, G. Paragi, and F. M. Bickelhaupt, Telomere Structure and Stability: Covalency in Hydrogen Bonds, Not Resonance Assistance, Causes Cooperativity in Guanine Quartets. Chem. Eur. J. 45, 12612 (2011)

W. Scherer, V. Herz, A. Bruck, C. Hauf, F. Reiner, S. Altmannshofer, D. Leusser, and D. Stalke, The Nature of β-Agostic Bonding in Late-Transition-Metal Alkyl Complexes Angew. Chem. Int. Ed. 50, 285 (2011)

L. A. Truflandier, E. Brendler, J. Wagler, J. Autschbach, ²⁹Si DFT/NMR Observation of Spin-Orbit Effect in Metallasilatrane Sheds Some Light on the Strength of the Metal→Silicon Interaction Alkyl Complexes Angew. Chem. Int. Ed. 50, 255 (2011)

A. M. Asaduzzaman and G. Schreckenbach, Interactions of the N3 dye with the iodide redox shuttle: quantum chemical mechanistic studies of the dye regeneration in the dye-sensitized solar cell. Physical Chemistry Chemical Physics, 13, 15148 (2011).

B. Le Guennic, and J. Autschbach, [Pt@Pb₁₂]^2- - A challenging system for relativistic density functional theory calculations of ¹⁹⁵Pt and ²⁰⁷Pb NMR parameters. Canadian Journal of Chemistry, 89 (7), 814 (2011).

J. Poater, M. Swart, C.Fonseca Guerra and F. M. Bickelhaupt, Selectivity in DNA replication. Interplay of steric shape, hydrogen bonds, n-stacking and solvent effects. Chemical Communications 47, 7326 (2011).

Z. Sun, M. P. Boneschanscher, I. Swart, D. Vanmaekelbergh, and P. Liljeroth, Quantitative Atomic Force Microscopy with Carbon Monoxide Terminated Tips. Physical Review Letters 106, 046104 (2011).

R. Ahuja, A. Blomqvist, P. Larsson, P. Pyykkö, and P. Zaleski-Ejgierd, Relativity and the Lead-Acid Battery. Physical Review Letters 106, 018301 (2011).