Documentos de Rodríguez J.A. | REDI

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Mostrando 5 resultados de: 5

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Área temáticas: "Ingeniería y operaciones afines"

Subtipo de publicación

Publisher

Journal of Computational Methods in Sciences and Engineering(2)

Chemical Physics Letters(1)

Computational Materials Science(1)

Journal of Physical Chemistry C(1)

Área temáticas

Química física(4)

Química inorgánica(3)

Ciencias de la tierra(1)

Área de conocimiento

Ciencia de materiales(5)

Ingeniería química(1)

Nanostructura(1)

Química teórica(1)

Año de Publicación

Origen

Palabras Claves

Atoms in molecules(1)

Charge transitions(1)

Charge traps(1)

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

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.

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

Effect of the environment on the hydroxyl density of α-quartz (1 1 1)

Abstract: The temperature dependence of the hydroxyl density of silicon oxide is assessed by estimating the Gi

Palabras claves:

David Santiago Coll, Grillo M.E., Rodríguez J.A.