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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:googlescopusAb initio calculation of gas-phase methyl radical formation over Mg<sup>2+</sup>O<sup>2-</sup> and Li<sup>+</sup>O<sup>-</sup> adsorption model sites
ArticleAbstract: The interaction of CH4 with Mg2+ O2- and Li+O- adsorption model sites was studied using ab initio caPalabras claves:Autores:Rodrŕguez J., Ruette F., Yosslen R. ArayFuentes:scopusAn X-ray photoelectron spectroscopy study of the atomization of Mo from pyrolytic graphite platforms in ETAAS
ArticleAbstract: X-ray photoelectron spectroscopy (XPS) was employed as the analytical tool for the identification ofPalabras claves:Electrothermal atomization atomic absorption spectroscopy, Mo atomization mechanism, speciation, X-ray photoelectron spectroscopyAutores:Albornoz A., Benzo Z., Garaboto A., Joaquin L. Brito, Leon V., Ruette F., Ruiz F.Fuentes:googlescopusFormation of [CH<inf>4</inf>–Fe]<sup>q</sup> (q = −1, 0, +1) Complexes and Oxidative Addition of Methane to Fe<sup>q</sup> Atoms. A Qualitative Molecular Orbital Study
ArticleAbstract: The formation of [CH4-Fe]q complexes and the oxidative addition of methane to iron metal centers FeqPalabras claves:Autores:Luis Rincon, Rodriguez-Arias E.N., Ruette F.Fuentes:scopusInterplay of entropic and memory effects in diffusion of methane in silicalite zeolites
ArticleAbstract: The role of entropic effects in methane distribution and transport in silicalite zeolites is studiedPalabras claves:Autores:Ernesto Medina Dagger, Floralba López, Pérez R., Ruette F.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:googlescopusTheoretical calculations for catalytic activation of N<inf>2</inf> on a modelled iron adsorption site
ArticleAbstract: MINDO/SR-UHF calculations were done on [FeN2]q(q = 1, 0 or -1 ) systems in end-on and side-on geometPalabras claves:Autores:Hernandez A.J., Luis Rincon, Ruette F.Fuentes:googlescopusTheoretical calculations of silica supported Mo<inf>2</inf>(η<sup>3</sup>-C<inf>3</inf>H<inf>5</inf>)<inf>4</inf> species
ArticleAbstract: Two models are studied for the anchored system Mo2(η3-C 3H5)4/SiO2: united model (UM) and separatedPalabras claves:Anchored complex, CNDO-UHF, Metathesis, Mo -allyl catalyst 2, Parametric methodAutores:Griffe B., Joaquin L. Brito, Ruette F., Sierraalta A.Fuentes:scopusTheoretical explanation of the observed shift in density of states upon hydrogen chemisorption on nickel
ArticleAbstract: We report a calculation, using the MINDO/SR method, of the difference in density of states for a 14-Palabras claves:Autores:Castro G.R., Eduardo V. Ludeña, Hernandez A.J., Ruette F.Fuentes:scopus