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Results: 764

Martín Félix, Alexander A. Voityuk
DFT performance for the hole transfer parameters in DNA π stacks
Int. J. Quantum Chem., 2011, 111, 191-201
DOI: 10.1002/qua.22419

Bernard Kirtman, Josep M. Luis
On the contribution of mixed terms in response function treatment of vibrational nonlinear optical properties
Int. J. Quantum Chem., 2011, 111, 839-847
DOI: 10.1002/qua.22880

Alicia Casitas, Mercè Canta, Miquel Solà, Miquel Costas, Xavi Ribas
Nucleophilic Aryl Fluorination and Aryl Halide Exchange Mediated by a CuI/CuIIICatalytic Cycle
J. Am. Chem. Soc., 2011, 133, 19386-19392
DOI: 10.1021/ja2058567

Alisa Krishtal, Sergei F. Vyboishchikov, Christian Van Alsenoy
A Hirshfeld Partitioning of the MP2 Correlation Energy: Method and Its Application to the Benzene Dimers
J. Chem. Theory Comput., 2011, 7, 2049-2058
DOI: 10.1021/ct200062j

Miquel Torrent-Sucarrat, Josep M. Anglada, Josep M. Luis
Evaluation of the Nonlinear Optical Properties for Annulenes with Hückel and Möbius Topologies
J. Chem. Theory Comput., 2011, 7, 3935-3943
DOI: 10.1021/ct2005424

Marcel Swart, Miquel Solà, F. Matthias Bickelhaupt
Inter- and intramolecular dispersion interactions
J. Comput. Chem., 2011, 32, 1117-1127
DOI: 10.1002/jcc.21693

Cina Foroutan-Nejad, Shant Shahbazian, Ferran Feixas, Parviz Rashidi-Ranjbar, Miquel Solà
A dissected ring current model for assessing magnetic aromaticity: A general approach for both organic and inorganic rings
J. Comput. Chem., 2011, 32, 2422-2431
DOI: 10.1002/jcc.21824

Wouter Heyndrickx, Pedro Salvador, Patrick Bultinck, Miquel Solà, Eduard Matito
Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices
J. Comput. Chem., 2011, 32, 386-395
DOI: 10.1002/jcc.21621

Heribert Reis, Oleksander Loboda, Aggelos Avramopoulos, Manthos G. Papadopoulos, Bernard Kirtman, Josep M. Luis, Robert Zaleśny
Electronic and vibrational linear and nonlinear polarizabilities of Li@C60 and [Li@C60]+
J. Comput. Chem., 2011, 32, 908-914
DOI: 10.1002/jcc.21674

Halina Szatyłowicz, Tadeusz M. Krygowski, Marcin Palusiak, Jordi Poater, Miquel Solà
Routes of -Electron Delocalization in 4-Substituted-1,2-benzoquinones
J. Org. Chem., 2011, 76, 550-556
DOI: 10.1021/jo102065e

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