Mostrando 6 resultados de: 6
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Publisher
Journal of Computational Methods in Sciences and Engineering(2)
Computational and Theoretical Chemistry(1)
International Journal of Quantum Chemistry(1)
Journal of Molecular Catalysis A: Chemical(1)
Journal of Molecular Structure: THEOCHEM(1)
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: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 study of CO adsorption and oxidation on Au<inf>3-5</inf> clusters supported on silico-aluminophospates
ArticleAbstract: The Au3-5 clusters supported on silico-aluminophospates (SAPO-11) were studied using quantum chemistPalabras claves:Au-clusters, Au-nanoparticles, Au/SAPO, ONIOM, Quantum chemistry, Theoretical calculationsAutores:Griffe B., Joaquin L. Brito, Sierraalta A.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 small clusters Au<inf>5-6</inf> on Au/SAPO-11 catalysts and their interactions with CO
ArticleAbstract: Quantum chemistry calculations were done, using the ONIOM2 methodology at two different levels of caPalabras claves:Au-aggregates, ONIOM, Quantum chemistry, Theoretical calculationsAutores:Griffe B., Joaquin L. Brito, Sierraalta A.Fuentes:googlescopusTheoretical study of the water effect on CO adsorbed over Au/SAPO-11 catalysts
ArticleAbstract: In this study, we carried out two-layer ONIOM calculations to determine the energy changes for the gPalabras claves:Autores:Griffe B., Joaquin L. Brito, Sierraalta A.Fuentes:googlescopus