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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:scopusOn 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: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