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IAENG Transactions on Engineering Sciences - Special Issue of the International MultiConference of Engineers and Computer Scientists, IMECS 2013 and World Congress on Engineering, WCE 2013(1)
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DFT Analysis of the Adsorption of Phenol on the Nonpolar (1010) ZnO Surface
ArticleAbstract: In this work, a study of the molecular adsorption and geometry of phenol on the nonpolar (1010) ZnOPalabras claves:Autores:Frank Maldonado, Luis Villamagua, Richard RiveraFuentes:scopusDFT 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 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:googlescopusFirst-principles calculations of chromium oxide containing impurities
Conference ObjectAbstract: First-principles calculations based on the Density Functional Theory (DFT) within the Generalized GrPalabras claves:Autores:A. Stashans, Frank Maldonado, R. Rivera Escobar, Richard Rivera, Soraya Jácome, 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:googlescopusDoping SnO<inf>2</inf> crystal with increasing concentrations of Zn and Sb atoms: A quantum chemical analysis
ArticleAbstract: Density functional theory (DFT) methodology was used to analyze the changes upon the physical properPalabras claves:Doping, Sb, SnO 2, ZNAutores:Carini M., Castillo P., Frank Maldonado, Luis VillamaguaFuentes:googlescopusDoping of SnO<inf>2</inf> with H atoms: An alternative way to attain n-type conductivity
ArticleAbstract: We propose an explanation for the origin of n-type electrical conductivity in SnO2 based on the resuPalabras claves:Autores:Carini M., Frank Maldonado, Luis Villamagua, Stashans A.Fuentes:googlescopusQuantum chemical investigation of lanthanum doping effects in tetragonal and rhombohedral PZT materials
ArticleAbstract: tructural and electronic properties of lead-zirconate-titanate (PZT) materials doped with a lanthanuPalabras claves:Hartree- Fock method, La-doping, PZT materials, Structure and electronic propertiesAutores:A. Stashans, F. Maldonado, Frank Maldonado, Stashans A.Fuentes:googlerraaescopusQuantum chemical study of defective chromium oxide
Conference ObjectAbstract: Through the use of first-principles calculations based on the Density Functional Theory (DFT) withinPalabras claves:DFT, impurity doping, MicrostructureAutores:A. Stashans, Frank Maldonado, R. Rivera Escobar, Richard Rivera, Soraya Jácome, Stashans A.Fuentes:googlerraaescopusStructure, 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