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scopus(18)
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: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: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:scopusA numerical method for the topological analysis of the Laplacian of the electronic charge density in molecules and solids
ArticleAbstract: A numerical method that analyzes the topology of the Laplacian of the electronic density regardlessPalabras claves:Autores:López‐boada R., Rodríguez J.A., 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: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 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 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:scopusAb-initio MO study of electronic substituent effects in nitriles
ArticleAbstract: Ab-initio MO calculations using a 4-31G basis were performed for R-CNs with R = H, Cl, CCH, CN, NO,Palabras claves:Autores:Gomperts R., Murgich J., Soscun H.J., Yosslen R. ArayFuentes:scopusExploring the nature of the H-bonds between the human class II MHC protein, HLA-DR1 (DRB*0101) and the influenza virus hemagglutinin peptide, HA306-318, using the quantum theory of atoms in molecules
ArticleAbstract: The nature of the H-bonds between the human protein HLA-DR1 (DRB*0101) and the hemagglutinin peptidePalabras claves:hemagglutinin peptide, Human class II MHC protein, Hydrogen bonds, Quantum theory of atoms in moleculesAutores:Aguilera-García R., Izquierdo D., Yosslen R. ArayFuentes:scopus