Mostrando 10 resultados de: 12
Publisher
Journal of Physical Chemistry A(3)
Journal of Physical Chemistry B(3)
Annals of the New York Academy of Sciences(1)
Chemical Physics Letters(1)
International Journal of Quantum Chemistry(1)
Área temáticas
Química física(8)
Química inorgánica(6)
Química analítica(4)
Química orgánica(4)
Física(2)
Área de conocimiento
Ciencia de materiales(6)
Química física(3)
Química teórica(3)
Bioquímica(2)
Biomedicina(1)
A 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:scopusA perturbatively corrected tight-binding method with hybridization: Application to gold nanoparticles
ArticleAbstract: We introduce a non-self-consistent energy correction that is based on the fluctuation of the densityPalabras claves:Autores:Gonzalez C.A., Hasmy A., Luis Rincon, Marquez M.Fuentes:googlescopusCoverage 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:scopusCATIVIC: Parametric Quantum Chemistry Package for Catalytic Reactions: I
Conference ObjectAbstract: A quantum chemistry package for catalytic reactions, referred to as CATIVIC and based on simulationPalabras claves:Catalysis, CATIVIC, Parametric method, Semiempirical, ZeoliteAutores:Añez R., Gonzalez C.A., Luis Rincon, Martorell G., Mendoza C., Ruette F., Sánchez M., Sierraalta A.Fuentes:googlescopusExploring 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:scopusExtended Hückel tight-binding calculations of electronic resonances in linear chains of gold atoms and clusters
ArticleAbstract: Electronic excitations in linear chains and icosahedra clusters of gold atoms have been studied usinPalabras claves:Autores:Gonzalez C.A., Luis RinconFuentes:googlescopusElectrostatics 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:scopusIdentification of active sites of biomolecules II: Saccharide and transition metal ion in aqueous solution
ArticleAbstract: We discuss the coordination mechanism of Fe III and methyl-a-mannopyranoside in aqueous solution usiPalabras claves:Autores:Bergeron D.E., Coskuner O., Gonzalez C.A., Hudgens J.W., Luis RinconFuentes:googlescopusIdentification of active sites of biomolecules. 1. Methyl-α- mannopyranoside and Fe<sup>III</sup>
ArticleAbstract: Car-Parrinello molecular dynamics (CPMD) simulations, DFT chemical reactivity index calculations, anPalabras claves:Autores:Bergeron D.E., Coskuner O., Gonzalez C.A., Hudgens J.W., Luis RinconFuentes:googlescopus