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Catalysis Today(1)
International Journal of Quantum Chemistry(1)
Journal of Catalysis(1)
Journal of Molecular Catalysis A: Chemical(1)
Journal of Molecular Structure: THEOCHEM(1)
Molecular 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: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 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 olefin oxidation process on a dioxo-μ-oxo Mo catalyst
Conference ObjectAbstract: The dimeric complex dioxo (μ-oxo) thiocyanato of molybdenum(VI) bearing a 4,4′-di-ter-butyl-2,2′-bipPalabras claves:Catalytic oxidation mechanism, CATIVIC, Molybdenum oxide complex, Regeneration process, 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