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Publisher
International Journal of Quantum Chemistry(1)
Journal of Chemical Information and Computer Sciences(1)
Microporous and Mesoporous Materials(1)
Área temáticas
Química analítica(2)
Química física(2)
Ciencias de la computación(1)
Química inorgánica(1)
Tecnología de productos químicos industriales(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:googlescopusStudy of template interactions in MFI and MEL zeolites using quantum methods
ArticleAbstract: The interactions between zeolites and templates in MFI and MEL (MEL1 and MEL2) structures combined wPalabras claves:DFT-D, DFTB-LD, molecular dynamics, Template-zeolite interactions, Theoretical modelingAutores:Córdova-Sintjago T.C., Díaz R., Luis José Borrero González, Ruette F., Sánchez M.Fuentes:googlescopusSimulation techniques in parametric Hamiltonians
ArticleAbstract: Using simulation techniques, a general definition of parametric Hamiltonians (Hpa), is presented. ThPalabras claves:Autores:Luis Rincon, Romero M., Ruette F., Sánchez M., Sierraalta A.Fuentes:googlescopus