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Results: 528

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

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

Bartlmiej Skwara, Robert W. Góra, Robert Zaleśny, Paweł Lipkowski, Wojciech Bartkowiak, Heribert Reis, Manthos G. Papadopoulos, Josep M. Luis, Bernard Kirtman
Electronic Structure, Bonding, Spectra, and Linear and Nonlinear Electric Properties of Ti@C28
J. Phys. Chem. A, 2011, 115, 10370-10381
DOI: 10.1021/jp206331n

Alexander A. Voityuk
Long-Range Electron Transfer in Biomolecules. Tunneling or Hopping?
J. Phys. Chem. B, 2011, 115, 12202-12207
DOI: 10.1021/jp2054876

Irene Prat, Jennifer S. Mathieson, Mireia Güell, Xavi Ribas, Josep M. Luis, Leroy Cronin, Miquel Costas
Observation of Fe(V)=O using variable-temperature mass spectrometry and its enzyme-like CH and C=C oxidation reactions
Nature Chem, 2011, 3, 788-793
DOI: 10.1038/NCHEM.1132

Anna Dachs, Anna Roglans, Miquel Solà
RhCl(PPh3)3-catalyzed intramolecular cycloaddition of enediynes: the nature of the tether and substituents controls the reaction mechanism
Organometallics, 2011, 30, 3151-3159
DOI: 10.1021/om200227e

Alexander A. Voityuk, Khatcharin Siriwong, Yuri A. Berlin
Effects of various halogen anions and cations of alkali metals on energetics of excess charge recombination in stilbene donor–acceptor capped DNA hairpins
Phys. Chem. Chem. Phys., 2011, 13, 16028-16032
DOI: 10.1039/c1cp21056d

Albert Poater, Francesco Ragone, Manel Garrido, Sònia Pérez, Manel Poch, Andrea Correa, Luigi Cavallo
Deactivation of Ru-benzylidene Grubbs catalysts active in olefin metathesis
Procedia Computer Science, 2011, 4, 1222-1229
DOI: 10.1016/j.procs.2011.04.131

David Rř̌eha, Alexander A. Voityuk, Sarah A. Harris
Anin Silico Design for a DNA Nanomechanical Switch
ACS Nano, 2010, 4, 5737-5742
DOI: 10.1021/nn1014038


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