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Atoms in Molecules Theory for exploring the crystal structure and bond nature of the MoS<inf>2</inf> bulk
ArticleAbstract: MoS2 bulk packing was studied using the Atoms in Molecules Theory. The network of bond paths describPalabras claves:Atoms in molecules theory, density functional theory, Hydrodesulfurization, Molybdenum sulfideAutores:Alba Beatriz Vidal, David Santiago Coll, Rodríguez J.A., Vega D., Yosslen R. ArayFuentes:scopusDFT 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:scopusFirst-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:scopusOptimal pre-sulfidation of the β-Mo<inf>2</inf>C surface (001) in the chlorobencene hydrodechlorination: An electrostatic potential study
ArticleAbstract: A DFT study of the presulfidation conditions of the (001) Mo2C surface was performed in this work. FPalabras claves:chlorobencene, DFT, Electrostatic potential, HDC, Molybdenum carbide, presulfidationAutores:Añez R., Bastardo A., David Santiago Coll, Rodríguez J.A., Velásquez M.Fuentes:scopusTopological study of charge density in AlTi, AlTi<inf>3</inf> and Al <inf>3</inf>Ti intermetallics
Conference ObjectAbstract: Intermetallics AlTi, Al3Ti and AlTi3 have been characterized in terms of the electron density topoloPalabras claves:Al Ti 3, AlTi, AlTi 3, Atoms in molecules theory, charge density, enthalpy of formation, EWF, IntermetallicsAutores:Gutiérrez K., Luiggi N., Rodríguez J.A., Yosslen R. ArayFuentes:scopus