Mostrando 10 resultados de: 21
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Journal of Physical Chemistry B(4)
Journal of Molecular Structure: THEOCHEM(3)
The Journal of Chemical Physics(3)
Energy and Fuels(2)
Canadian Journal of Chemistry(1)
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Química física(11)
Química inorgánica(10)
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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:scopusCorrelation between the—CN stretching force constant and the electric field gradient at the N nucleus in some nitriles
ArticleAbstract:Palabras claves:Autores:Murgich J., Yosslen R. ArayFuentes:scopusAb initia MO calculation in terms of localized orbitals of the <sup>14</sup>N electric field gradient in nitriles
ArticleAbstract: The contributions of each localized orbital of the CN group and of the molecular remainder to the NPalabras claves:Autores:Gomperts R., Murgich J., Saavedra J., Urdaneta C., Yosslen R. ArayFuentes:scopusAb initio study of the molecular electrostatic potential of monocyclic and bicyclic azines
ArticleAbstract: An ab initio SCP MO study of the molecular electrostatic potential was performed on a series of monoPalabras claves:Autores:Hinchliffe A., Murgich J., Soscun M H., 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 the interactions between the molecules of the sodium dodecyl sulfate and water in crystal phases and in the water/vacuum interface
ReviewAbstract: Theoretical Chemistry; Physical Chemistry; Crystal phases; aggregation of the surfactant molecules;Palabras claves:Aggregation of the surfactant molecules, Chemistry, Clustering of the surfactant molecules at the water/vacuum interface, Crystal phases, Materials chemistry, Physical chemistry, Quantum theory of atoms in molecules, Sodium dodecyl sulfonate, Theoretical chemistryAutores:Álvarez L.J., Antonio Díaz-Barrios, Parra J.G., Ricardo Paredes, Yosslen R. ArayFuentes: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: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:scopusMolecular interactions between Orinoco belt resins
Conference ObjectAbstract: This paper describes the characterization of structural, energetic, and electric properties of the mPalabras claves:Autores:Canelon C., Castellano O., Gimon R., Soscun H.J., Yosslen R. ArayFuentes:scopusMolecular recognition and molecular mechanics of micelles of some model asphaltenes and resins
ArticleAbstract: Molecular mechanical calculations of resins and a highly aromatic model asphaltene extracted from thPalabras claves:Autores:Jesús Rodríguez M., Murgich J., Yosslen R. ArayFuentes:scopus