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Results: 1443

Lluís Blancafort, Fabien Gatti, Hans-Dieter Meyer
Quantum dynamics study of fulvene double bond photoisomerization: The role of intramolecular vibrational energy redistribution and excitation energy
J. Chem. Phys., 2011, 135, 134303
DOI: 10.1063/1.3643767

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

Ramon Carbó-Dorca, Emili Besalú, Luz Dary Mercado
Communications on quantum similarity, part 3: A geometric-quantum similarity molecular superposition algorithm
J. Comput. Chem., 2011, 32, 582-599
DOI: 10.1002/jcc.21644

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

Emili Besalú, Ramon Carbó-Dorca
The general Gaussian product theorem
J. Math. Chem., 2011, 49, 1769-1784
DOI: 10.1007/s10910-011-9857-9

Emili Besalú, Ramon Carbó-Dorca
n-Dimensional Euclidean space Gaussian enfoldment
J. Math. Chem., 2011, 49, 2231-2243
DOI: 10.1007/s10910-011-9882-8

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