List references from the University of Geneva Physical Chemistry reference database

A Spectroscopic and Computational Study of a Photoinduced Cross-Dehydrogenative Coupling Reaction of a Stable Semiquinone Radical
J. Grilj, T.K. Todorova, C. Yi, S.-X. Liu, and S. Decurtins
Chemistry - A European Journal, 18 (43) , 2012, p13605-13608
Keywords: density functional calculations • photochemistry • radicals • transient absorption • transition states
DOI:10.1002/chem.201201463 | unige:23743 | Abstract | Article PDF

Assessing Metal-Metal Multiple Bonds in Cr—Cr, Mo—Mo, and W—W Compounds and a Hypothetical U—U Compound: A Quantum Chemical Study Comparing DFT and Multireference Methods
G. Li Manni, A.L. Dzubak, A. Mulla, D.W. Brogden, J.F. Berry and L. Gagliardi
Chemistry - A European Journal, 18 (6) , 2012, p1737-1749
Keywords: bond theory • density functional calculations • electronic states • metal • metal interactions • quantum chemistry
DOI:10.1002/chem.201103096 | unige:18373 | Abstract | Article PDF

The cis-[Ru^II(bpy)₂(H₂O)₂]²⁺ Water-Oxidation Catalyst Revisited
X. Sala, M.Z. Ertem, L. Vigara, T.K. Todorova, W. Chen, R.C. Rocha, , C.J. Cramer, L. Gagliardi and A. Llobet
Angewandte Chemie International Edition, 49 (42) , 2010, p7745-7747
Keywords: density functional calculations • energy conversion • reaction mechanisms • ruthenium • water oxidation
DOI:10.1002/anie.201002398 | unige:14721 | Abstract | Article PDF


				Al₃Li₄(BH₄)₁₃: A Complex Double-Cation Borohydride with a New Structure I. Lindemann, R.D. Ferrer, L. Dunsch, Y. Filinchuk, R. Cerný, , , , L. Schultz and O. Gutfleisch Chemistry - A European Journal, 16 , 2010, p8707-8712 Keywords: borohydrides • density functional calculations • hydrogen storage • metathesis • X-ray diffraction DOI:10.1002/chem.201000831 \| unige:14778 \| Abstract \| Article PDF

Ab initio static and molecular dynamics study of 4-styrylpyridine: Structure, energy and reactivity of the cis and trans isomers in the ground state
, J. Linares and M.-L. Boillot
ChemPhysChem, 8 (9) , 2007, p1402-1416
Keywords: ab initio calculations • density functional calculations • isomerization • molecular dynamics • transition states
DOI:10.1002/cphc.200700117 | unige:3195 | Abstract | Article HTML | Article PDF

Enantiodiscrimination between an N-acetyl-L-cysteine SAM and proline: an in situ spectroscopic and computational study
M. Bieri and
ChemPhysChem, 7 (2) , 2006, p514-523
Keywords: chirality • density functional calculations • enantioselectivity • IR spectroscopy • self-assembly
DOI:10.1002/cphc.200500474 | unige:14692 | Abstract | Article PDF

Mechanism of Nitrate Reduction by Desulfovio desulfuricans Nitrate Reductase - A Theoretical Investigation
M. Leopoldini, N. Russo, M. Toscano, M. Dulak and
Chemistry - A European Journal, 12 (9) , 2006, p2532-2541
Keywords: density functional calculations • enzyme models • nitrate reductase • ONIOM • orbital-free embedding
DOI:10.1002/chem.200500790 | unige:3284 | Abstract | Article HTML | Article PDF


Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2'-bipyridine) Complex , A. Vargas, , A. Fouqueau and M.E. Casida ChemPhysChem, 6 (7) , 2005, p1393-1410 Keywords: density functional calculations • iron(II) complexes • time-resolved spectroscopy • high-spin->low-spin relaxation • spin crossover DOI:10.1002/cphc.200400584 \| unige:3621 \| Abstract \| Article HTML \| Article PDF

Effect of Conformational Changes on a One-Electron Reduction Process: Evidence of a One-Electron PP Bond Formation in a Bis(phosphinine)
S. Choua, C. Dutan, L. Cataldo, , , N. Mézailles, A. Moores, L. Ricard and P. Le Floch
Chemistry - A European Journal, 10 (16) , 2004, p4080-4090
Keywords: aromaticity • density functional calculations • electron transfer • EPR spectroscopy • fluxionality • P ligands
DOI:10.1002/chem.200400073 | unige:3252 | Abstract | Article HTML | Article PDF

Isolation of a highly persistent diphosphanyl radical: the phosphorus analogue of a hydrazyl
S. Loss, A. Magistrato, L. Cataldo, S. Hoffmann, , U. Röthlisberger and H. Grützmacher
Angewandte Chemie International Edition, 40 (4) , 2001, p723-726
Keywords: density functional calculations • EPR spectroscopy • phosphorus • radicals • redox chemistry
DOI:10.1002/1521-3773(20010216)40:4<723::AID-ANIE7230>3.0.CO;2-8 | unige:3221 | Abstract | Article PDF

Similar coordination - Different dimensionality: synthesis, single crystal structures and theoretical studies of {[Ca(H₂O)₂L₄]I₂}_n/inf (1: L=CH₃COOC₂H₅, n = 1; 2: L=OC₄H₈, n = 2)
K.M. Fromm, G. Bernardinelli, M.J. Mayor-Lopez, and H. Goesmann
Zeitschrift für anorganische und allgemeine Chemie, 626 (7) , 2000, p1685
Keywords: alkaline earth metals • calcium • hydrogen bonding • polymers (inorganic) • density functional calculations • structure elucidation
DOI:10.1002/1521-3749(200007)626:7<1685::AID-ZAAC1685>3.0.CO;2-M | unige:3214 | Abstract | Article PDF

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