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Results: 761

Francisco Nuñez-Zarur, Jordi Poater, Luís Rodríguez-Santiago, Xavier Solans-Monfort, Miquel Solà, Mariona Sodupe
On the electronic structure of second generation HoveydaGrubbs alkene metathesis precursors
Computational and Theoretical Chemistry, 2012, 996, 57-67
DOI: 10.1016/j.comptc.2012.07.015

Cristina Butchosa, Sílvia Simon, Alexander A. Voityuk
Conformational dependence of the electronic coupling in guanine-tryptophan complexes: A DFT study
Int. J. Quantum Chem., 2012, 112, 1838-1843
DOI: 10.1002/qua.23077

Georgii I. Nikonov, Sergei F. Vyboishchikov, Oleg G. Shirobokov
Facile Activation of H–H and Si–H Bonds by Boranes
J. Am. Chem. Soc., 2012, 134, 5488-5491
DOI: 10.1021/ja300365s

Miquel Torrent-Sucarrat, Josep M. Anglada, Josep M. Luis
Evaluation of the nonlinear optical properties for an expanded porphyrin Hückel-Möbius aromaticity switch
J. Chem. Phys., 2012, 137, 184306
DOI: 10.1063/1.4765667

Marc Garcia-Borràs, Adrian Romero-Rivera, Sílvia Osuna, Josep M. Luis, Marcel Swart, Miquel Solà
The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes
J. Chem. Theory Comput., 2012, 8, 1671-1683
DOI: 10.1021/ct300044x

Marc Garcia-Borràs, Miquel Solà, Josep M. Luis, Bernard Kirtman
Electronic and Vibrational Nonlinear Optical Properties of Five Representative Electrides
J. Chem. Theory Comput., 2012, 8, 2688-2697
DOI: 10.1021/ct300433q

Jordi Poater, Marcel Swart and Miquel Solà
An Assessment of the Validity of the Maximum Hardness Principle in Chemical Reactions
J. Mex. Chem. Soc., 2012, 56, 311 – 315
DOI: ISSN 1870-249X

Cristina Butchosa, Sílvia Simon, Lluís Blancafort, Alexander A. Voityuk
MS-CASPT2 Study of Hole Transfer in GuanineIndole Complexes Using the Generalized MullikenHush Method: Effective Two-State Treatment
J. Phys. Chem. B, 2012, 116, 7815-7820
DOI: 10.1021/jp303675h

Carles Curutchet, Alexander A. Voityuk
Distance Dependence of Triplet Energy Transfer in Water and Organic Solvents: A QM/MD Study
J. Phys. Chem. C, 2012, 116, 22179-22185
DOI: 10.1021/jp306280y

Xavier Bantreil, Albert Poater, César A. Urbina-Blanco, Yannick D. Bidal, Laura Falivene, Rebecca A. M. Randall, Luigi Cavallo, Alexandra M. Z. Slawin, Catherine S. J. Cazin
Synthesis and Reactivity of Ruthenium Phosphite Indenylidene Complexes
Organometallics, 2012, 31, 7415-7426
DOI: 10.1021/om300703p