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Results: 1524

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

Luz Dary Mercado, Ramon Carbó-Dorca
Quantum similarity and discrete representation of molecular sets
J Math Chem, 2011, 49, 1558-1572
DOI: 10.1007/s10910-011-9841-4
Keywords: Molecular similarity

Ramon Carbó-Dorca
Quantum similarity, volume functions and generalized Carbó indices
J Math Chem, 2011, 49, 2109-2115
DOI: 10.1007/s10910-011-9878-4
Keywords: Molecular similarity

Paul W. Ayers, Ramon Carbó-Dorca
The relationship between the eigenvalues and eigenvectors of a similarity matrix and its associated Carbó index matrix
J Math Chem, 2011, 49, 6-11
DOI: 10.1007/s10910-010-9737-8
Keywords: Molecular similarity

Ramon Carbó-Dorca
Logical Kronecker delta deconstruction of the absolute value function and the treatment of absolute deviations
J Math Chem, 2011, 49, 619-624
DOI: 10.1007/s10910-010-9781-4
Keywords: Molecular similarity

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

Carles Curutchet, Jacob Kongsted, Aurora Munñoz-Losa, Hoda Hossein-Nejad, Gregory D. Scholes, Benedetta Mennucci
Photosynthetic Light-Harvesting Is Tuned by the Heterogeneous Polarizable Environment of the Protein
J. Am. Chem. Soc., 2011, 133, 3078-3084
DOI: 10.1021/ja110053y

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