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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:googlescopusNew theoretical insight on the acid sites distribution, their local structures and acid strength of the SAPO-11 molecular sieve
ArticleAbstract: ONIOM(DFT:PM3) calculations were carried out to investigate and characterize possible acid sites ofPalabras claves:acid sites, Adsorption, ONIOM, SAPO-11, ωB97X-DAutores:Alejos P., Añez R., David Santiago Coll, Sierraalta A.Fuentes:scopusThe nonlocal correlation function G(1,2) in density functional theory
ArticleAbstract: We have analyzed the nonlocal contribution A(1) = ∇1 · ∇2G(1,2)|2→1 to the kinetic energy density tePalabras claves:Autores:Eduardo V. Ludeña, Sierraalta A.Fuentes:scopusTheoretical study of the CO catalytic oxidation on Au/SAPO-11 zeolite
Conference ObjectAbstract: Quantum chemistry calculations were carried out, using ONIOM2 methodology, to investigate the CO adsPalabras claves:AuASAPO, calculations, CO adsorption, ONIOM, Quantum chemistry, THEORETICALAutores:Griffe B., Joaquin L. Brito, Sierraalta A.Fuentes:googlescopus