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Journal of Computational Methods in Sciences and Engineering(3)
International Journal of Quantum Chemistry(2)
Computational and Theoretical Chemistry(1)
Journal of Molecular Catalysis A: Chemical(1)
Journal of Molecular Structure: THEOCHEM(1)
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Química inorgánica(5)
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Comparative theoretical study of Au<inf>1-3</inf> and Cu<inf>1-3</inf> clusters supported on SAPO-11 and their interactions with CO
ArticleAbstract: Quantum chemistry calculations were carried out using the ONIOM2 methodology at two different levelsPalabras claves:Au-aggregates, Cu-aggregates, ONIOM, Quantum chemistry, Theoretical calculationsAutores:Griffe B., Joaquin L. Brito, Sierraalta A.Fuentes:googlescopus'Vibrational frequencies of CO adsorbed on silica-supported Mo atoms from density functional calculations': A re-interpretation of results reported by N. López, F. Illas, G. Pacchioni
ReviewAbstract:Palabras claves:Autores:Griffe B., Joaquin L. BritoFuentes: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:googlescopusSelective catalytic reduction of nitrogen oxide by ammonia over Cu/SAPO-11: a theoretical study
ArticleAbstract: Quantum chemistry calculations were carried out using the ONIOM2 methodology at two different levelsPalabras claves:Computational catalysis, Cu-clusters, Cu/SAPO, NH -SCR 3, ONIOM, Theoretical calculationsAutores:Griffe B., Joaquin L. Brito, 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 CO catalytic oxidation on Au/SAPO-11 zeolite
Conference ObjectAbstract: Quantum chemistry calculations were carried out, using ONIOM2 methodology, to investigate the CO adsPalabras claves:AuASAPO, calculations, CO adsorption, ONIOM, Quantum chemistry, THEORETICALAutores: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