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A perturbatively corrected tight-binding method with hybridization: Application to gold nanoparticles
ArticleAbstract: We introduce a non-self-consistent energy correction that is based on the fluctuation of the densityPalabras claves:Autores:Gonzalez C.A., Hasmy A., Luis Rincon, Marquez M.Fuentes:googlescopusCATIVIC: 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:googlescopusGlycosidic linkage conformation of methyl- α -mannopyranoside
ArticleAbstract: We study the preferred conformation of the glycosidic linkage of methyl- α -mannopyranoside in the gPalabras claves:Autores:Bergeron D.E., Coskuner O., Gonzalez C.A., Hudgens J.W., Luis RinconFuentes:googlescopusExtended Hückel tight-binding approach to electronic excitations
ArticleAbstract: In this work, we propose the application of a self-consistent extended Hückel tight-binding (EHTB) mPalabras claves:Autores:Almeida R., Gonzalez C.A., Hasmy A., Luis RinconFuentes: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:googlescopusOn the charge carrier localization in zigzag carbon nanotube junctions
ArticleAbstract: In this work, we propose a novel photovoltaic device constructed from the junction of two carbon nanPalabras claves:Autores:Almeida R., Gonzalez C.A., Luis RinconFuentes:googlescopusOn the formation of suspended noble-metal monatomic chains
ArticleAbstract: We present a tight-binding molecular-dynamics investigation of the geometrical and the electronic stPalabras claves:Autores:Gonzalez C.A., Hasmy A., Hernández-Bravo R., Luis Rincon, Marquez M., Mujica V.Fuentes:googlescopusIdentification of active sites of biomolecules II: Saccharide and transition metal ion in aqueous solution
ArticleAbstract: We discuss the coordination mechanism of Fe III and methyl-a-mannopyranoside in aqueous solution usiPalabras claves:Autores:Bergeron D.E., Coskuner O., Gonzalez C.A., Hudgens J.W., 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:googlescopus