Mostrando 5 resultados de: 5
Filtros aplicados
Área temáticas
Química física(4)
Química orgánica(3)
Química analítica(2)
Química inorgánica(2)
Física(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: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:scopusExploring 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:scopusElectrostatics for exploring the nature of the hydrogen bonding in polyethylene oxide hydration
ArticleAbstract: Binding between water and models of poly(ethylene oxide), (CH2-CH2-O)n, n = 2-40, has been studied uPalabras claves:Autores:Coll S., Gonzalez C.A., Marquez M., Rodríguez J.A., Simon-Manso Y., Vega D., Weitz D.A., Yosslen R. ArayFuentes:scopusTheoretical 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