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Atoms in Molecules Theory for Exploring the Nature of the Active Sites on Surfaces
Book PartAbstract:Palabras claves:Active sites on surfaces, Atoms in molecules, Quantum Theorie, Solid state, Structure of hydrodesulfurization MoS2 catalysts, surfaces, Three-dimensional gridAutores:Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopusAtoms 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: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:scopusAb initio calculation of gas-phase methyl radical formation over Mg<sup>2+</sup>O<sup>2-</sup> and Li<sup>+</sup>O<sup>-</sup> adsorption model sites
ArticleAbstract: The interaction of CH4 with Mg2+ O2- and Li+O- adsorption model sites was studied using ab initio caPalabras claves:Autores:Rodrŕguez J., Ruette F., Yosslen R. ArayFuentes:scopusAb-Initio Calculation of the Charge Topology of the Oxygen Active Site of the (001) Surface of Pure and Doped MgO
ArticleAbstract: An ab-initio calculation of the charge density g(r) of the O site in the (001) surface of pure MgO aPalabras claves:Autores:Murgich J., Rosillo F., 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:scopusDynamics of Surfactant Clustering at Interfaces and Its Influence on the Interfacial Tension: Atomistic Simulation of a Sodium Hexadecane-Benzene Sulfonate-Tetradecane-Water System
ArticleAbstract: The process of equilibration of the tetradecane-water interface in the presence of sodium hexadecanePalabras claves:Autores:Álvarez L.J., Bryan Medina-Rodriguez, Fariñas-Sánchez A.I., Ricardo Paredes, Samantha Samaniego, Yosslen R. ArayFuentes:scopusExploring the electron density localization in MoS<inf>2</inf> nanoparticles using a localized-electron detector: Unraveling the origin of the one-dimensional metallic sites on MoS<inf>2</inf> catalysts
ArticleAbstract: The nature of the electron density localization in two MoS2 nanoclusters containing eight rows of MoPalabras claves:Autores:Antonio Díaz-Barrios, Yosslen R. ArayFuentes:scopusExploring the electron density localization in single MoS<inf>2</inf> monolayers by means of a localize-electrons detector and the quantum theory of atoms in molecules
ArticleAbstract: The nature of the electron density localization in a MoS2 monolayer under 0 % to 11% tensile strainPalabras claves:Autores:Yosslen R. ArayFuentes:scopus