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Results: 1751

David Hugas, Laia Guillaumes, Miquel Duran, Sílvia Simon
Delocalization indices for non-covalent interaction: Hydrogen and DiHydrogen bond
Computational and Theoretical Chemistry, 2012, 998, 113-119
DOI: 10.1016/j.comptc.2012.07.005

Jordi Poater, Marcel Swart, Célia Fonseca Guerra, F. Matthias Bickelhaupt
Solvent effects on hydrogen bonds in WatsonCrick, mismatched, and modified DNA base pairs
Computational and Theoretical Chemistry, 2012, 998, 57-63
DOI: 10.1016/j.comptc.2012.06.003

Francisco Nuñez-Zarur, Jordi Poater, Luís 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

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

Ramon Carbó-Dorca, Emili Besalú
Centroid origin shift of quantum object sets and molecular point clouds description and element comparisons
J Math Chem, 2012, 50, 1161-1178
DOI: 10.1007/s10910-011-9960-y
OpenAccess: –
Keywords: Molecular similarity

Ramon Carbó-Dorca, Emili Besalú
Shells, point cloud huts, generalized scalar products, cosines and similarity tensor representations in vector semispaces
J Math Chem, 2012, 50, 210-219
DOI: 10.1007/s10910-011-9906-4
OpenAccess: –
Keywords: Molecular similarity

Ramon Carbó-Dorca, Emili Besalú
On the nature of atomic shell approximation (ASA) electrostatic molecular potentials (EMP)
J Math Chem, 2012, 50, 981-988
DOI: 10.1007/s10910-011-9945-x
OpenAccess: –
Keywords: Molecular similarity

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

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