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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:scopusMolecular orbital calculations of the dissociative adsorption of a hydrogen molecule on a 14 atom nickel cluster
ArticleAbstract: MINDO/SR molecular orbital calculations have been performed for the Ni14H2 system in order to studyPalabras claves:Autores:Eduardo V. Ludeña, Hernandez A.J., Ruette F.Fuentes:scopusMolecular orbital calculations of the hydrodesulfurization of thiophene over a MoCo catalyst
ArticleAbstract: We report molecular orbital calculations (CNDO) of the desulfurization reaction of thiophene over aPalabras claves:Autores:Eduardo V. Ludeña, Ruette F.Fuentes:scopusMolecular orbital study of cobalt-oxygen interaction
ArticleAbstract: A modified CNDO-UHF procedure is used to discuss cobalt-oxygen interactions in CoO and [CoO2]q (q =Palabras claves:Autores:Eduardo V. Ludeña, Hernandez A.J., Ruette F.Fuentes:scopusParametric calculations of Mo-allyl complexes anchored on silica
ArticleAbstract: The SiO2 anchored Mo(η3-C3H5)4 catalyst was modeled by means of the CNDO-UHF parametrical method. TwPalabras claves:Anchored complex, CNDO-UHF, Metathesis, Mo-allyl catalyst, Parametric methodAutores:Griffe B., Joaquin L. Brito, Ruette F., Sierraalta A.Fuentes:googlescopusMCSCF-CAS calculation of the charge topology of model oxygen adsorption sites in MgO and LiO
ArticleAbstract: It was found that the topology of the Laplacian of the molecular charge distribution can be used inPalabras claves:Autores:Murgich J., Rodríguez J.A., Ruette F., Yosslen R. ArayFuentes:scopus