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A DF-vdW study of the CH<inf>4</inf> adsorption on different Ni surfaces
ArticleAbstract: A systematic density functional (DF) theory based study of methane (CH 4) adsorption on the three loPalabras claves:DFT, Dispersión, Methane, NiAutores:Illas F., Juan Fernando García, Silvia González Pérez, Viñes F., Yody ErazoFuentes:scopusA molecular mechanism for the chemoselective hydrogenation of substituted nitroaromatics with nanoparticles of gold on TiO<inf>2</inf> catalysts: A cooperative effect between gold and the support
ArticleAbstract: Nanoparticles of gold on TiO2 are highly chemoselective for the reduction of substituted nitroaromatPalabras claves:Autores:Boronat M., Concepción P., Corma A., Illas F., Serna P., Silvia González PérezFuentes:googlescopusA systematic density functional study of ordered sulfur overlayers on Cu(1 1 1) and Ag(1 1 1): Influence of the adsorbate coverage
ArticleAbstract: The interaction of atomic S with the Cu(1 1 1) and Ag(1 1 1) surfaces has been studied using densityPalabras claves:Chemisorption, Copper, coverage, DFT, Poison, Promoter, SILVER, SulfurAutores:Illas F., May M., Silvia González PérezFuentes:googlescopusDft study of methylene blue adsorption on zntio<inf>3</inf> and tio<inf>2</inf> surfaces (101)
ArticleAbstract: The search for alternative materials with high dye adsorption capacity, such as methylene blue (MB),Palabras claves:Adsorption, DFT, Methylene blue, TiO 2, ZnTiO 3Autores:Luis Fernando Capa, Medina F., Silvia González Pérez, Ximena V. Jaramillo-FierroFuentes:scopusCorrelación entre la estructura de derivados del espirociclopropano y su actividad biológica, utilizando QSAR cuántico
Bachelor ThesisAbstract: Resumen:En el presente trabajo se realizó un estudio de las estructuras moleculares de espirocicloprPalabras claves:Cáncer.-, Ingeniero Químico.-Autores:María Paula Vanegas Castro, Silvia González PérezFuentes:rraaeCorrelación entre la estructura de los clorofluorometanos y algunas de sus propiedades fisicoquímicas, empleando una metodología de QSPR cuántico
Bachelor ThesisAbstract: Resumen: Los clorofluorometanos son compuestos con alta toxicidad, de efecto nocivo a la capa de ozoPalabras claves:Atmósfera y contaminación., Ingeniero Químico.-, Medio ambiente.-Autores:Lesly Natasha Ramos Veintimilla, Silvia González PérezFuentes:rraaeCritical size for O<inf>2</inf> dissociation by Au nanoparticles
ArticleAbstract: Density functional theory calculations carried out for a series of Au nanoparticles as well as for ePalabras claves:Catalysis, Density functional calculations, Gold nanoparticles, SELECTIVE OXIDATIONAutores:Illas F., Ricart J.M., Roldán A., Silvia González PérezFuentes:googlescopusDehydrochlorination of PCDDs on SWCN-Supported Ni<inf>10</inf> and Ni<inf>13</inf> Clusters, a DFT Study
ArticleAbstract: Polychlorinated dibenzo-p-dioxins (PCDDs) are known to be a group of compounds of high toxicity forPalabras claves:clusters, dehydrochlorination, DFT, dibenzo-p-dioxins, nanotubes, nickelAutores:Arianna Jimbo, César H. Zambrano, Martha Porras, Silvia González PérezFuentes:scopusCalculo químicocuántico del cambio de acidez de varias zeolitas ZSM5 causado por un dopante
Bachelor ThesisAbstract: Abstract:The acid H-ZSM zeolite is of great importance for the wide number of industrial processes tPalabras claves:Adsorsion., Zeolita acidaAutores:Eddy Giovanny Torres Pérez, Silvia González PérezFuentes:rraaeAdsorption and oxidation of NO on Au(1 1 1) surface: Density functional studies
ArticleAbstract: Experiments reveal that NO molecules react with atomic O on the Au(1 1 1) surface at low temperaturePalabras claves:Autores:Illas F., Neyman K.M., Silvia González Pérez, Torres D.Fuentes:googlescopus