Mostrando 5 resultados de: 5
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Publisher
International Journal of Quantum Chemistry(2)
Journal of Physical Chemistry A(2)
Journal of Physical Chemistry C(1)
Área temáticas
Química física(4)
Química inorgánica(3)
Bioquímica(1)
Tecnología de productos químicos industriales(1)
CATIVIC: Parametric Quantum Chemistry Package for Catalytic Reactions: I
Conference ObjectAbstract: A quantum chemistry package for catalytic reactions, referred to as CATIVIC and based on simulationPalabras claves:Catalysis, CATIVIC, Parametric method, Semiempirical, ZeoliteAutores:Añez R., Gonzalez C.A., Luis Rincon, Martorell G., Mendoza C., Ruette F., Sánchez M., Sierraalta A.Fuentes:googlescopusExtended Hückel tight-binding calculations of electronic resonances in linear chains of gold atoms and clusters
ArticleAbstract: Electronic excitations in linear chains and icosahedra clusters of gold atoms have been studied usinPalabras claves:Autores:Gonzalez C.A., Luis RinconFuentes:googlescopusIdentification of active sites of biomolecules. 1. Methyl-α- mannopyranoside and Fe<sup>III</sup>
ArticleAbstract: Car-Parrinello molecular dynamics (CPMD) simulations, DFT chemical reactivity index calculations, anPalabras claves:Autores:Bergeron D.E., Coskuner O., Gonzalez C.A., Hudgens J.W., Luis RinconFuentes:googlescopusStationary conditions of the electron density along the reaction path: Connection with conceptual DFT and information theory
ArticleAbstract: The Kohn-Sham density functional theory (DFT) formalism has been used to investigate the influence oPalabras claves:Autores:Franco H.J., Gonzalez C.A., Luis Rincon, Squitieri E.Fuentes:googlescopusTheoretical Study of the Energetic and Possible Intermediates of the CH<inf>3</inf>CH<inf>2</inf>O<inf>2</inf> Self-Reaction
Conference ObjectAbstract: By means of ab initio and density functional theory methods we have studied the geometry and electroPalabras claves:Ethyl peroxyl radical, Self-reaction, Theoretical studyAutores:Castro M., Gonzalez C.A., Leticia FeriaFuentes:scopus