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Results: 1164

Jordi Poater, Marcel Swart, Célia Fonseca Guerra, F. Matthias Bickelhaupt
Solvent effects on hydrogen bonds in WatsonCrick, mismatched, and modified DNA base pairs
Computational and Theoretical Chemistry, 2012, 998, 57-63
DOI: 10.1016/j.comptc.2012.06.003

Francisco Nuñez-Zarur, Jordi Poater, Luis 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

Isaac Garcia-Bosch, Xavi Ribas, Miquel Costas
Well-Defined Heterometallic and Unsymmetric M2O2 Complexes Arising from Binding and Activation of O2
Eur. J. Inorg. Chem., 2012, 2012, 179-187
DOI: 10.1002/ejic.201100957

Marco Baron, Cristina Tubaro, Andrea Biffis, Marino Basato, Claudia Graiff, Albert Poater, Luigi Cavallo, Nicola Armaroli, Gianluca Accorsi
Blue-Emitting Dinuclear N-heterocyclic Dicarbene Gold(I) Complex Featuring a Nearly Unit Quantum Yield
Inorg. Chem., 2012, 51, 1778-1784
DOI: 10.1021/ic2020786

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

Jerzy Cioslowski, Krzysztof Strasburger, Eduard Matito
The three-electron harmonium atom: The lowest-energy doublet and quadruplet states
J. Chem. Phys., 2012, 136, 194112
DOI: 10.1063/1.4717461

Jonas L. Hansen, Jens H. Nielsen, Christian Bruun Madsen, Anders Thyboe Lindhardt, Mikael P. Johansson, Troels Skrydstrup, Lars Bojer Madsen, Henrik Stapelfeldt
Control and femtosecond time-resolved imaging of torsion in a chiral molecule
J. Chem. Phys., 2012, 136, 204310
DOI: 10.1063/1.4719816

Eloy Ramos-Cordoba, Eduard Matito, István Mayer, Pedro Salvador
Toward a Unique Definition of the Local Spin
J. Chem. Theory Comput., 2012, 8, 1270-1279
DOI: 10.1021/ct300050c

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