Mostrando 10 resultados de: 32
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scopus(32)
Electrostatics for exploring the nature of the hydrogen bonding in polyethylene oxide hydration
ArticleAbstract: Binding between water and models of poly(ethylene oxide), (CH2-CH2-O)n, n = 2-40, has been studied uPalabras claves:Autores:Coll S., Gonzalez C.A., Marquez M., Rodríguez J.A., Simon-Manso Y., Vega D., Weitz D.A., Yosslen R. ArayFuentes:scopusElectrostatics for exploring the nature of water adsorption on the laponite sheets surface
ArticleAbstract: In this work, the topology of the electrostatic potential using density functional theory for periodPalabras claves:Autores:Coll S., Gonzalez C.A., Marquez M., Rodríguez J.A., Simon-Manso Y., Weitz D.A., Yosslen R. ArayFuentes:scopusExploring the nature of wetting by water of surfaces of Alkane-Amidethiols adsorbed on gold using the electrostatic potential topology
ArticleAbstract: The nature of the interaction of water molecules with the surface of a set of experimentally well-stPalabras claves:Autores:David Santiago Coll, Gonzalez C.A., Marquez M., Rodríguez J.A., Yosslen R. ArayFuentes:scopusExploring the structure-solubility relationship of asphaltene models in toluene, heptane, and amphiphiles using a molecular dynamic atomistic methodology
ArticleAbstract: The solubility parameters, δ, of several asphaltene models were calculated by mean of an atomistic NPalabras claves:Autores:David Santiago Coll, Hernández-Bravo R., Parra J.G., Rodríguez J.A., Yosslen R. ArayFuentes:scopusFirst principles study of low miller index RuS<inf>2</inf> surfaces in hydrotreating conditions
ArticleAbstract: Density functional theory (DFT) calculations combined with surface thermodynamic arguments and the GPalabras claves:Autores:Alba Beatriz Vidal, David Santiago Coll, Grillo M.E., Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopusFirst-principles study of oxygen and aluminum defects in β-Si <inf>3</inf>N<inf>4</inf>: Compensation and charge trapping
ArticleAbstract: Formation energies for oxygen and aluminum defects in hexagonal silicon nitride (β-Si3N4) were calcuPalabras claves:Al defects, Charge transitions, Charge traps, Oxygen defects, Silicon clusters, Silicon nitridesAutores:Añez R., Arreghini A., Beyer V., Breuil L., Czernohorsky M., David Santiago Coll, Degraeve R., Elliott S.D., Grillo M.E., Rodríguez J.A., Shariq A., Suhane A.Fuentes:scopusFirst-principles study of the nature of small nickel sulfide particles
ArticleAbstract: The nature of small nickel sulfide clusters was explored using the atoms in molecules theory and a bPalabras claves:Atoms in molecules, density functional theory, Electrostatic potential, First-principles atomic thermodynamic, Hydrodesulfurization, Nickel sulfide particlesAutores:Alba Beatriz Vidal, David Santiago Coll, Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopusC library for topological study of the electronic charge density
ArticleAbstract: The topological study of the electronic charge density is useful to obtain information about the kinPalabras claves:C language, multidimensional interpolation, QTAIMAutores:Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopusCorrelation of the topology of the electron density of pyrite-type transition metal sulfides with their catalytic activity in hydrodesulfurization
ArticleAbstract:Palabras claves:Autores:Rodríguez J.A., Rodriguez-Arias E.N., Vega D., Yosslen R. ArayFuentes:scopusEffect of the environment on the hydroxyl density of α-quartz (1 1 1)
ArticleAbstract: The temperature dependence of the hydroxyl density of silicon oxide is assessed by estimating the GiPalabras claves:Autores:David Santiago Coll, Grillo M.E., Rodríguez J.A.Fuentes:scopus