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International Journal of Quantum Chemistry(1)
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Journal of Molecular Structure: THEOCHEM(1)
Microporous and Mesoporous Materials(1)
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Analysis of parametric functionals in semiempirical approaches using simulation techniques
ArticleAbstract: In this work a comparative study of energy functional components of a parametric Hamiltonian (H(pa))Palabras claves:Model Hamiltonian, Parametric Hamiltonian, Parametrization, Semiempirical methods, Simulation techniquesAutores:Juan Primera, Juan Ramón Primera Ferrer, Romero M., Ruette F., Sánchez M., Sierraalta A.Fuentes:googlescopusCATIVIC: 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: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: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:googlescopus