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Density functional theory study of Al-doped hematite
ArticleAbstract: Using first-principles density functional theory calculations within the generalized gradient approxPalabras claves:Autores:A. Stashans, H. Pinto, Henry P. Pinto, L. Piedra, Lorena Piedra, R. Rivera Escobar, Richard Rivera, Stashans A.Fuentes:googlerraaescopusFirst-principles spin-polarized calculations on the adsorption of ethanethiol molecule upon the nonpolar (10 10) ZnO surface
ArticleAbstract: The study of the molecular adsorption of ethanethiol upon the nonpolar (010 ¯ ) ZnO surface has beenPalabras claves:DFT + U, Dissociative chemisorption, Ethanethiol, Oxygen vacancy, ZnO surfaceAutores:Carini M., Carlos Tapia, Frank Maldonado, Jessica Cuesta, Luis Villamagua, Richard RiveraFuentes:googlescopusEffects of Nb impurity on orthorhombic PbZrO<inf>3</inf> crystals
ArticleAbstract: A study of Nb doping in lead zirconate (PbZrO3) has been carried out by using a quantum-chemical metPalabras claves:Autores:Richard Rivera, Stashans A.Fuentes:scopusPhysical and chemical properties of a G<inf>a</inf>-doped ZnO crystal
ArticleAbstract: First-principles calculations based on density functional theory and strengthened by Hartree-Fock coPalabras claves:Autores:Olivos K., Richard Rivera, Stashans A.Fuentes:scopus