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Results: 1053

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

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

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