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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: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:scopusTheoretical 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:scopus