Mostrando 8 resultados de: 8
Filtros aplicados
Subtipo de publicación
Article(8)
Publisher
Journal of Computational Methods in Sciences and Engineering(2)
Journal of Physical Chemistry C(2)
Colloids and Surfaces A: Physicochemical and Engineering Aspects(1)
Journal of Molecular Structure: THEOCHEM(1)
Journal of the American Chemical Society(1)
Área temáticas
Química física(7)
Química inorgánica(5)
Ciencias de la computación(1)
Física(1)
Ingeniería química(1)
DFT study of the sulfidation pretreatment of molybdenum carbides in the hydrodechlorination reaction of chlorobenzene
ArticleAbstract: The effect of the pre-adsorption of sulfur on the hexagonal-Mo-{2}C-(001) surface in the hydrodechloPalabras claves:chlorobenzene, DFT, HDC, Molybdenum carbides, presulphidingAutores: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. ArayFuentes:scopusAb-Initio Calculation of the Charge Topology of the Oxygen Active Site of the (001) Surface of Pure and Doped MgO
ArticleAbstract: An ab-initio calculation of the charge density g(r) of the O site in the (001) surface of pure MgO aPalabras claves:Autores:Murgich J., Rosillo F., Yosslen R. ArayFuentes:scopusExploring the electron density localization in MoS<inf>2</inf> nanoparticles using a localized-electron detector: Unraveling the origin of the one-dimensional metallic sites on MoS<inf>2</inf> catalysts
ArticleAbstract: The nature of the electron density localization in two MoS2 nanoclusters containing eight rows of MoPalabras claves:Autores:Antonio Díaz-Barrios, Yosslen R. ArayFuentes:scopusFirst principles study of low miller index RuS<inf>2</inf> surfaces in hydrotreating conditions
ArticleAbstract: Density functional theory (DFT) calculations combined with surface thermodynamic arguments and the GPalabras claves:Autores:Alba Beatriz Vidal, David Santiago Coll, Grillo M.E., Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopusFirst-principles study of the nature of niobium sulfide catalyst for hydrodesulfurization in hydrotreating conditions
ArticleAbstract: For the metal-edge of pure NbS2 catalyst mixed with Mo and promoted with V, Fe, Co, and Ni, densityPalabras claves:Autores:Alba Beatriz Vidal, Cecilia A. Paredes, David Santiago Coll, Dick Zambrano Salinas, Eduardo V. Ludeña, Henriquez F., Jímenez D.M., Mauricio Heriberto Cornejo, P. Iza, Peter Iza, Yosslen R. ArayFuentes:googlescopusFirst-principles study of the nature of small nickel sulfide particles
ArticleAbstract: The nature of small nickel sulfide clusters was explored using the atoms in molecules theory and a bPalabras claves:Atoms in molecules, density functional theory, Electrostatic potential, First-principles atomic thermodynamic, Hydrodesulfurization, Nickel sulfide particlesAutores:Alba Beatriz Vidal, David Santiago Coll, Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopusForce field for in-plane vibrations of tetracyanoquinodimethane (TCNQ)
ArticleAbstract: The force field for the in-plane vibrations of TCNQ and TCNQ-d4, has been calculated by the iterativPalabras claves:Autores:Murgich J., Yosslen R. ArayFuentes:scopusStructural and interfacial properties of the CO<inf>2</inf>-in-water foams prepared with sodium dodecyl sulfate (SDS): A molecular dynamics simulation study
ArticleAbstract: Structural characteristics, interfacial distribution and molecular interactions of the components ofPalabras claves:Foams, Interface coverage, Molecular interaction, SurfactantsAutores:Dominguez H., P. Iza, Parra J.G., Schott E., Yosslen R. Aray, Zarate X.P.Fuentes:scopus