Documentos de Rodríguez J.A. | REDI

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Mostrando 2 resultados de: 2

Filtros aplicados

Palabras Claves: "Atoms in molecules"

Subtipo de publicación

Publisher

Journal of Computational Methods in Sciences and Engineering(1)

The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design(1)

Área temáticas

Química física(2)

Ingeniería y operaciones afines(1)

Química analítica(1)

Química inorgánica(1)

Área de conocimiento

Ciencia de materiales(1)

Nanostructura(1)

Química teórica(1)

Año de Publicación

Origen

Palabras Claves

Active sites on surfaces(1)

Electrostatic potential(1)

First-principles atomic thermodynamic(1)

Hydrodesulfurization(1)

Nickel sulfide particles(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

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