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Applied Surface Science(1)
Physica B: Condensed Matter(1)
Surface Review and Letters(1)
Surface Science(1)
DFT MODELING of BENZOYL PEROXIDE ADSORPTION on α -Cr<inf>2</inf>O<inf>3</inf> (0001) SURFACE
ArticleAbstract: Density functional theory (DFT) within the generalized gradient approximation (GGA) has been used toPalabras claves:Adsorption, DFT + U, α -Cr O (0001) surface 2 3Autores:Frank Maldonado, Stashans A.Fuentes:googlescopusDFT modelling of ethanol on BaTiO <inf>3</inf> (0 0 1) surface
ArticleAbstract: The Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA) approach andPalabras claves:BaTiO (0 0 1) 3, density of states, DFT + U, Electron localization function, ethanol, vdWAutores:Frank Maldonado, Jimmy Maldonado, Luis Villamagua, Richard RiveraFuentes:scopusDFT modelling of hydrogen sulphide adsorption on α-Cr<inf>2</inf>O<inf>3</inf> (0001) surface
ArticleAbstract: Density functional theory has been used to pbkp_redict properties of hydrogen sulphide, H2S, adsorptPalabras claves:density functional theory, H S 2, Molecular adsorption, α-Cr O (0001) surface 2 3Autores:Frank Maldonado, Stashans A.Fuentes:googlescopusStructure, electronic and magnetic properties of Ca-doped chromium oxide studied by the DFT method
ArticleAbstract: Using first-principles density functional theory calculations within the generalised gradient approxPalabras claves:Ca-doping, DFT method, Electronic properties, magnetism, Structure, α-Cr O 2 3Autores:A. Stashans, F. Maldonado, Frank Maldonado, R. Rivera Escobar, Richard Rivera, Stashans A.Fuentes:googlerraaescopus