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Parametric 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:googlescopusModeling the interaction of molybdenum species adsorbed on a pyrolytic graphite platform and correlations with XPS spectra at different ETAAS stages
ArticleAbstract: Adsorptions of molybdenum species and interactions on a model pyrolytic graphite platform (PGP) sitePalabras claves:DFT modeling, ETAAS, Molybdenum adsorption, Pyrolytic graphite surface, XPSAutores:Benzo Z., Griffe B., Joaquin L. Brito, Ruette F., Ruiz F.Fuentes:googlescopusSemiempirical study of electronic and bonding properties of iron silicide clusters
ArticleAbstract: Molecular orbital calculations of iron, silicon, and iron silicide clusters have been carried out usPalabras claves:Bonding properties, clusters, density of states, Iron silicide, MINDO/SRAutores:Castro G.R., Eduardo V. Ludeña, Hernandez A.J., Rodríguez L., Ruette F.Fuentes:scopusTheoretical 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:scopusTheoretical study of dimeric dioxo-μ-oxo and oxo-bis (μ-oxo) of molybdenum complexes used in catalytic oxidations reactions
Conference ObjectAbstract: In this work dimeric complexes, dioxo-μ-oxo and oxo-bis (μ-oxo) of molybdenum, were theoretically moPalabras claves:Catalytic oxidation, CATIVIC, Molybdenum oxide complex, Theoretical modelingAutores:Agrifoglio G., Griffe B., Joaquin L. Brito, Ruette F.Fuentes:googlescopusTheoretical study of the Ga/SAPO-11 catalyst: Extra-framework gallium species and n-butane transformation
ArticleAbstract: Calculations to study the interaction of Ga+, [GaO]+ and Ga2O with a Brönsted acid site of a SAPO-11Palabras claves:calculations, GA, Ga O 2, GaH 2, Gallium hydrides, MSINDO, SAPO-11Autores:Carmen Milena López, Guillén Y., Machado F.J., Martinez R., Rosa-Brussin M., Ruette F., Sierraalta A., Soscun H.J.Fuentes:scopus