First-principles study of the nature of small nickel sulfide particles. - Yosslen Aray; Alba B. Vidal; David Santiago Coll; Jesús Rodríguez; David Vega (J. Comput. Methods Sci. Eng., 2009)

Atoms in molecules theory for exploring the crystal structure and bond nature of the MoS_{2} bulk. - Yosslen Aray; David Vega; Jesús Rodríguez; Alba B. Vidal; David Santiago Coll (J. Comput. Methods Sci. Eng., 2009)

DFT study of the sulfidation pretreatment of molybdenum carbides in the hydrodechlorination reaction of chlorobenzene. - Milagros Velásquez; Alba B. Vidal; Anelisse Bastardo; Raquel del Toro; Jesús Rodríguez; Rafael Añez; Paulino Betancourt; Joaquín L. Brito; Yosslen Aray; David Santiago Coll (J. Comput. Methods Sci. Eng., 2014)

Optimal pre-sulfidation of the β-Mo2C surface (001) in the chlorobencene hydrodechlorination: An electrostatic potential study. - Milagros Velásquez; Jesús Rodríguez; Anelisse Bastardo; Rafael Añez; David Santiago Coll (J. Comput. Methods Sci. Eng., 2017)