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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: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 method for the determination of the Tolman electronic parameter of different phosphorus containing ligands, by means of the average local ionization energy
ArticleAbstract: Abstract The average local ionization energy (I(r)) was tested as a theoretical descriptor of the ToPalabras claves:Average local ionization energy, Cone angle, Electrostatic potential, Phosphines and Phosphites basicity, Tolman electronic parameterAutores:Alba Beatriz Vidal, Añez R., David Santiago Coll, Ocando-Mavárez E., Rodríguez J.A., Sierraalta A.Fuentes:scopusExploring the structure-solubility relationship of asphaltene models in toluene, heptane, and amphiphiles using a molecular dynamic atomistic methodology
ArticleAbstract: The solubility parameters, δ, of several asphaltene models were calculated by mean of an atomistic NPalabras claves:Autores:David Santiago Coll, Hernández-Bravo R., Parra J.G., Rodríguez J.A., Yosslen R. ArayFuentes:scopusNature of the Lewis acid sites on molybdenum and ruthenium sulfides: An electrostatic potential study
ArticleAbstract: The energy of formation and the Lewis acid strength of sulfur vacancies or coordinative unsaturatedPalabras claves:Autores:Coll S., Rodríguez J.A., Rodriguez-Arias E.N., Vega D., Yosslen R. ArayFuentes:scopusNature of the NiMoS catalyst edge sites: An atom in molecules theory and electrostatic potential studies
ArticleAbstract: The nature of the active sites on the NiMoS catalyst was explored using the combination of the atomsPalabras claves:Atoms in molecules theory, DFT, Electrostatic potential, HDS, NiMoSAutores:Alba Beatriz Vidal, Coll S., Rodríguez J.A., Yosslen R. ArayFuentes:scopusMCSCF-CAS calculation of the charge topology of model oxygen adsorption sites in MgO and LiO
ArticleAbstract: It was found that the topology of the Laplacian of the molecular charge distribution can be used inPalabras claves:Autores:Murgich J., Rodríguez J.A., Ruette F., Yosslen R. ArayFuentes:scopusStudy of CO adsorption on the Fe(100) surface using the Laplacian of the electronic charge density
ArticleAbstract: The interaction of a CO molecule with the Fe(100) surface is analyzed by the topology of the LaplaciPalabras claves:Atomic graphs, Carbon monoxide, Chemisorption, density functional theory, Fe(100) surface, Laplacian of the electronic densityAutores:Rodríguez J.A., Yosslen R. ArayFuentes:scopus