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Basis set dependent SCα exchange-only and exchange-correlation calculations
ArticleAbstract: The basis set dependent SCα approximation was applied to the LDA, PW91, and B1x exchange functionalPalabras claves:Autores:Eduardo V. Ludeña, Gonzalez C.A., González I., Hernandez A.J., Karasiev V.V.Fuentes:scopusA Simple Theoretical Model to Study the Voltage Dependence of the Electronic Structure of Phenyl Ethylene Oligomers
Conference ObjectAbstract: Although very few measurements have appeared in the open literature and there seems to be a controvePalabras claves:Charge rearrangement, DFT, molecular electronics, Negative differential resistanceAutores:Gonzalez C.A., Marquez M., Mujica V., Simon-Manso Y., Yosslen R. ArayFuentes:scopusA 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:googlescopusCoverage effects and the nature of the metal-sulfur bond in S/Au(111): High-resolution photoemission and density-functional studies
ArticleAbstract: Abstract: The bonding of sulfur to surfaces of gold is an important subject in several areas of chemPalabras claves:Autores:Dvorak J., Gonzalez C.A., Hrbek J., Jirsak T., Liu G., Rodríguez J.A., Yosslen R. ArayFuentes:scopusCATIVIC: 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:googlescopusAb initio study of the CH <inf>3</inf>O <inf>2</inf> self-reaction in gas phase: Elucidation of the CH <inf>3</inf>O <inf>2</inf> + CH <inf>3</inf>O <inf>2</inf> → 2CH <inf>3</inf>O + O <inf>2</inf> pathway
Conference ObjectAbstract: Ab initio electronic structure calculations have been performed to determine the mechanism governingPalabras claves:Methyl peroxyl radical, Self-reaction, Theoretical studyAutores:Castro M., Gonzalez C.A., Leticia FeriaFuentes:scopusGlycosidic 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:googlescopusExploring the nature of wetting by water of surfaces of Alkane-Amidethiols adsorbed on gold using the electrostatic potential topology
ArticleAbstract: The nature of the interaction of water molecules with the surface of a set of experimentally well-stPalabras claves:Autores:David Santiago Coll, Gonzalez C.A., Marquez M., Rodríguez J.A., Yosslen R. ArayFuentes:scopusExtended 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:googlescopus