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14N NQR and the Molecular Charge Topology in Coordinated Ammonia
ArticleAbstract: 14N NQR spectra of [Co(NH3)6] • 3C1, [Co(NH3)5CO3] • NO3, [Zn(NH3)4] • 2C1, [Zn(NH3)4] (BF4)2, and [Palabras claves:14N NQR, Ammonia, Charge distribution, complex, TopologyAutores:Murgich J., Rico E., Yosslen R. ArayFuentes:scopusA Simple Theoretical Model to Study the Voltage Dependence of the Electronic Structure of Phenyl Ethylene Oligomers
Conference ObjectAbstract: Although very few measurements have appeared in the open literature and there seems to be a controvePalabras claves:Charge rearrangement, DFT, molecular electronics, Negative differential resistanceAutores:Gonzalez C.A., Marquez M., Mujica V., Simon-Manso Y., Yosslen R. ArayFuentes:scopusAtoms 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:scopusBehavior of the SDS/1-butanol and SDS/2-butanol mixtures at the water/n-octane interface through molecular dynamics simulations
ArticleAbstract: Interfacial properties of water/SDS+1-butanol/n-octane and water/SDS+2-butanol/n-octane systems havePalabras claves:Co-surfactants, Emulsions, INTERFACE, molecular dynamics, SurfactantsAutores:P. Iza, Parra J.G., Peter Iza, Schott E., Yosslen R. Aray, Zarate X.P.Fuentes:googlescopusCorrelation 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:scopusCoverage effects and the nature of the metal-sulfur bond in S/Au(111): High-resolution photoemission and density-functional studies
ArticleAbstract: Abstract: The bonding of sulfur to surfaces of gold is an important subject in several areas of chemPalabras claves:Autores:Dvorak J., Gonzalez C.A., Hrbek J., Jirsak T., Liu G., Rodríguez J.A., 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:scopus