Documentos de Rodríguez J.A. | REDI

Regresar

Mostrando 10 resultados de: 22

Filtros aplicados

Área de conocimiento: "Ciencia de materiales"

Subtipo de publicación

Conference Object(1)

Publisher

Journal of Physical Chemistry B(6)

Journal of Computational Methods in Sciences and Engineering(5)

Journal of Molecular Catalysis A: Chemical(2)

Surface Science(2)

Angewandte Chemie - International Edition(1)

Área temáticas

Química física(19)

Química inorgánica(13)

Química orgánica(7)

Ingeniería y operaciones afines(5)

Química analítica(4)

Área de conocimiento

Química física(3)

Ingeniería química(2)

Química teórica(2)

Electroquímica(1)

Año de Publicación

Origen

Palabras Claves

density functional theory(6)

Atoms in molecules theory(5)

Electrostatic potential(3)

Carbon monoxide(2)

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

Atoms in molecules theory for exploring the nature of the MoS<inf>2</inf> catalyst edges sites

Abstract: The nature of the MoS2 catalyst edge was studied using the atoms in molecules theory. The network of

Palabras claves:

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

Rodríguez J.A., 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

DFT study of the sulfidation pretreatment of molybdenum carbides in the hydrodechlorination reaction of chlorobenzene

Abstract: The effect of the pre-adsorption of sulfur on the hexagonal-Mo-{2}C-(001) surface in the hydrodechlo

Palabras claves:

chlorobenzene, DFT, HDC, Molybdenum carbides, presulphiding

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. 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

Exploring the nature of wetting by water of surfaces of Alkane-Amidethiols adsorbed on gold using the electrostatic potential topology

Abstract: The nature of the interaction of water molecules with the surface of a set of experimentally well-st

Palabras claves:

David Santiago Coll, Gonzalez C.A., Marquez M., Rodríguez J.A., 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 oxygen and aluminum defects in β-Si <inf>3</inf>N<inf>4</inf>: Compensation and charge trapping

Abstract: Formation energies for oxygen and aluminum defects in hexagonal silicon nitride (β-Si3N4) were calcu

Palabras claves:

Al defects, Charge transitions, Charge traps, Oxygen defects, Silicon clusters, Silicon nitrides

Añez R., Arreghini A., Beyer V., Breuil L., Czernohorsky M., David Santiago Coll, Degraeve R., Elliott S.D., Grillo M.E., Rodríguez J.A., Shariq A., Suhane A.