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Journal of Physical Chemistry B(4)
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Atoms in Molecules Theory for exploring the crystal structure and bond nature of the MoS<inf>2</inf> bulk
ArticleAbstract: MoS2 bulk packing was studied using the Atoms in Molecules Theory. The network of bond paths describPalabras claves:Atoms in molecules theory, density functional theory, Hydrodesulfurization, Molybdenum sulfideAutores:Alba Beatriz Vidal, David Santiago Coll, Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopusAdsorption of thiophene on the RuS <inf>2</inf> (100) and (111) surfaces: A Laplacian of the electronic charge density study
ArticleAbstract: To study the effect of the surface Ru sulfur coordination number and of the surface S-H and Ru-H spePalabras claves:Autores:Coll S., Rodríguez J.A., Rodriguez-Arias E.N., Rosillo F., Vega D., 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:scopusElectrostatics 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:scopusNature of the NiMoS catalyst edge sites: An atom in molecules theory and electrostatic potential studies
ArticleAbstract: The nature of the active sites on the NiMoS catalyst was explored using the combination of the atomsPalabras claves:Atoms in molecules theory, DFT, Electrostatic potential, HDS, NiMoSAutores:Alba Beatriz Vidal, Coll S., Rodríguez J.A., Yosslen R. ArayFuentes:scopusLaplacian of the electronic charge density and heat of adsorption of O<inf>2</inf> and CO molecules on 3d transition metals
ArticleAbstract: A topological analysis of the Laplacian of the electronic charge density of bulk 3d transition metalPalabras claves:Autores:Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopusMO ab initio MCSCF calculation of the charge topology in the H abstraction from CH<inf>4</inf> by MgO and LiO molecules
ArticleAbstract: MCSCF-CAS and SCF ab initio calculations were carried out for the abstraction of H from CH4 by MgO aPalabras claves:Autores:Murgich J., Rodríguez J.A., Ruette F., Yosslen R. ArayFuentes:scopusStudy of CO adsorption on the Fe(100) surface using the Laplacian of the electronic charge density
ArticleAbstract: The interaction of a CO molecule with the Fe(100) surface is analyzed by the topology of the LaplaciPalabras claves:Atomic graphs, Carbon monoxide, Chemisorption, density functional theory, Fe(100) surface, Laplacian of the electronic densityAutores:Rodríguez J.A., Yosslen R. ArayFuentes:scopusThe topology of the valence shall and the electric field gradient at the nitrogen nucleus in aziridines
ArticleAbstract: The ab initio molecular charge density ρ(r) of substituted aziridines was calculated at the MP2 levePalabras claves:Aziridines, Electric field gradient, Laplacian of the charge density, Molecular charge distributionAutores:Murgich J., Rodríguez J.A., Rosillo F., Yosslen R. ArayFuentes:scopus