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Journal of Physical Chemistry B(7)
Journal of Computational Methods in Sciences and Engineering(5)
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Journal of Molecular Catalysis A: Chemical(2)
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Química física(29)
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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: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:scopusC library for topological study of the electronic charge density
ArticleAbstract: The topological study of the electronic charge density is useful to obtain information about the kinPalabras claves:C language, multidimensional interpolation, QTAIMAutores: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 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: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:scopusCorrelation 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: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: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:scopus