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)

C library for topological study of the electronic charge density. - David Vega; Yosslen Aray; Jesús Rodríguez (J. Comput. Chem., 2012)

Topological study of charge density in AlTi, AlTi_{3} and Al_{3}Ti intermetallics. - Keily Gutiérrez; Jesús Rodríguez; Yosslen Aray; Ney Luiggi A. (J. Comput. Methods Sci. Eng., 2012)

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)

Exploring the effect of the O-(1-heptylnonyl) benzene sulfonate surfactant on the nature of the linear hydrocarbons/water interface by means of an atomistic molecular dynamics simulation. - Yosslen Aray; José Gregorio Parra; Doris Marianela Jiménez; Ricardo Paredes 001; Alejandro Martiz; Samantha Samaniego; Mauricio Cornejo; Eduardo V. Ludeña; Cecilia Paredes (J. Comput. Methods Sci. Eng., 2017)