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scopus(22)
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:scopusAtoms in molecules theory for exploring the nature of the MoS<inf>2</inf> catalyst edges sites
ArticleAbstract: The nature of the MoS2 catalyst edge was studied using the atoms in molecules theory. The network ofPalabras claves:Atoms in molecules theory, density functional theory, Molybdenum sulfide catalystAutores:Rodríguez J.A., 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:scopusAn implementation of the atoms in molecules theory to the FPLAPW method
ArticleAbstract: The "atoms in molecules" theory (AIM) is very useful to extract significant information from the elePalabras claves:Atoms in molecules theory, density functional theory, Full potential linearized augmented-plane wave method, Topology of the electronic charge density, WIEN 97Autores: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: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:scopusDFT study of the sulfidation pretreatment of molybdenum carbides in the hydrodechlorination reaction of chlorobenzene
ArticleAbstract: The effect of the pre-adsorption of sulfur on the hexagonal-Mo-{2}C-(001) surface in the hydrodechloPalabras claves:chlorobenzene, DFT, HDC, Molybdenum carbides, presulphidingAutores:Alba Beatriz Vidal, Añez R., Bastardo A., Betancourt P., David Santiago Coll, Del Toro R.S., Joaquin L. Brito, Rodríguez J.A., Velásquez M., 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: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: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:scopus