Documentos de Vega D. | REDI

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Mostrando 10 resultados de: 13

Subtipo de publicación

Publisher

Journal of Physical Chemistry B(5)

Journal of Computational Methods in Sciences and Engineering(2)

Angewandte Chemie - International Edition(1)

Computer Physics Communications(1)

Journal of Computational Chemistry(1)

Área temáticas

Química física(12)

Química inorgánica(9)

Química orgánica(4)

Química analítica(3)

Ingeniería y operaciones afines(2)

Área de conocimiento

Ciencia de materiales(12)

Química física(2)

Química teórica(2)

Electroquímica(1)

Año de Publicación

Origen

Palabras Claves

density functional theory(3)

Atoms in molecules(2)

Atoms in molecules theory(2)

Hydrodesulfurization(2)

Active sites on surfaces(1)

Atoms in Molecules Theory for Exploring the Nature of the Active Sites on Surfaces

Palabras claves:

Active sites on surfaces, Atoms in molecules, Quantum Theorie, Solid state, Structure of hydrodesulfurization MoS2 catalysts, surfaces, Three-dimensional grid

Rodríguez J.A., Vega D., Yosslen R. Aray

Atoms in Molecules Theory for exploring the crystal structure and bond nature of the MoS<inf>2</inf> bulk

Abstract: MoS2 bulk packing was studied using the Atoms in Molecules Theory. The network of bond paths describ

Palabras claves:

Atoms in molecules theory, density functional theory, Hydrodesulfurization, Molybdenum sulfide

Alba Beatriz Vidal, David Santiago Coll, Rodríguez J.A., Vega D., Yosslen R. Aray

C library for topological study of the electronic charge density

Abstract: The topological study of the electronic charge density is useful to obtain information about the kin

Palabras claves:

C language, multidimensional interpolation, QTAIM

Rodríguez J.A., Vega D., Yosslen R. Aray

An implementation of the atoms in molecules theory to the FPLAPW method

Abstract: The "atoms in molecules" theory (AIM) is very useful to extract significant information from the ele

Palabras claves:

Atoms in molecules theory, density functional theory, Full potential linearized augmented-plane wave method, Topology of the electronic charge density, WIEN 97

Rodríguez J.A., Vega D., Yosslen R. Aray

Correlation of the topology of the electron density of pyrite-type transition metal sulfides with their catalytic activity in hydrodesulfurization

Palabras claves:

Rodríguez J.A., Rodriguez-Arias E.N., Vega D., Yosslen R. Aray

Adsorption of thiophene on the RuS <inf>2</inf> (100) and (111) surfaces: A Laplacian of the electronic charge density study

Abstract: To study the effect of the surface Ru sulfur coordination number and of the surface S-H and Ru-H spe

Palabras claves:

Coll S., Rodríguez J.A., Rodriguez-Arias E.N., Rosillo F., Vega D., Yosslen R. Aray

First principles study of low miller index RuS<inf>2</inf> surfaces in hydrotreating conditions

Abstract: Density functional theory (DFT) calculations combined with surface thermodynamic arguments and the G

Palabras claves:

Alba Beatriz Vidal, David Santiago Coll, Grillo M.E., Rodríguez J.A., Vega D., Yosslen R. Aray

First-principles study of the nature of small nickel sulfide particles

Abstract: The nature of small nickel sulfide clusters was explored using the atoms in molecules theory and a b

Palabras claves:

Atoms in molecules, density functional theory, Electrostatic potential, First-principles atomic thermodynamic, Hydrodesulfurization, Nickel sulfide particles

Alba Beatriz Vidal, David Santiago Coll, Rodríguez J.A., Vega D., Yosslen R. Aray

Electrostatics for exploring the nature of the hydrogen bonding in polyethylene oxide hydration

Abstract: Binding between water and models of poly(ethylene oxide), (CH2-CH2-O)n, n = 2-40, has been studied u

Palabras claves:

Coll S., Gonzalez C.A., Marquez M., Rodríguez J.A., Simon-Manso Y., Vega D., Weitz D.A., Yosslen R. Aray

Nature of the Lewis acid sites on molybdenum and ruthenium sulfides: An electrostatic potential study

Abstract: The energy of formation and the Lewis acid strength of sulfur vacancies or coordinative unsaturated

Palabras claves:

Coll S., Rodríguez J.A., Rodriguez-Arias E.N., Vega D., Yosslen R. Aray