Documentos de Rodríguez J.A. | REDI

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Mostrando 4 resultados de: 4

Filtros aplicados

Palabras Claves: "Electrostatic potential"

Subtipo de publicación

Publisher

Journal of Computational Methods in Sciences and Engineering(2)

Inorganica Chimica Acta(1)

Journal of Molecular Catalysis A: Chemical(1)

Área temáticas

Química física(4)

Química inorgánica(3)

Química analítica(2)

Física aplicada(1)

Ingeniería y operaciones afines(1)

Área de conocimiento

Ciencia de materiales(3)

Nanostructura(1)

Química teórica(1)

Síntesis química(1)

Año de Publicación

Origen

Palabras Claves

Atoms in molecules(1)

Atoms in molecules theory(1)

Average local ionization energy(1)

A simple method for the determination of the Tolman electronic parameter of different phosphorus containing ligands, by means of the average local ionization energy

Abstract: Abstract The average local ionization energy (I(r)) was tested as a theoretical descriptor of the To

Palabras claves:

Average local ionization energy, Cone angle, Electrostatic potential, Phosphines and Phosphites basicity, Tolman electronic parameter

Alba Beatriz Vidal, Añez R., David Santiago Coll, Ocando-Mavárez E., Rodríguez J.A., Sierraalta 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

Nature of the NiMoS catalyst edge sites: An atom in molecules theory and electrostatic potential studies

Abstract: The nature of the active sites on the NiMoS catalyst was explored using the combination of the atoms

Palabras claves:

Atoms in molecules theory, DFT, Electrostatic potential, HDS, NiMoS

Alba Beatriz Vidal, Coll S., Rodríguez J.A., Yosslen R. Aray

Optimal pre-sulfidation of the β-Mo<inf>2</inf>C surface (001) in the chlorobencene hydrodechlorination: An electrostatic potential study

Abstract: A DFT study of the presulfidation conditions of the (001) Mo2C surface was performed in this work. F

Palabras claves:

chlorobencene, DFT, Electrostatic potential, HDC, Molybdenum carbide, presulfidation

Añez R., Bastardo A., David Santiago Coll, Rodríguez J.A., Velásquez M.