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DFT modelling of hydrogen sulphide adsorption on ?-Cr2O3 (0001) surface
ArticleAbstract: Density functional theory has been used to pbkp_redict properties of hydrogen sulphide, H2S, adsorptPalabras claves:density functional theoryAutores:A. Stashans, F. MaldonadoFuentes:rraaeStructure, 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