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Ab initio calculation of chromium oxide containing Ti dopant
ArticleAbstract: First-principles computations based on the density functional theory within the generalised gradientPalabras claves:DFT + U method, Electrical conductivity, Electronic properties, magnetism, Structure, Ti-doping, α-Cr O 2 3Autores:A. Stashans, Corina Novillo, F. Maldonado, Frank Maldonado, M. Novillo, Stashans A.Fuentes:googlerraaescopusDFT 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 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 predict properties of hydrogen sulphide, H2S, adsorptionPalabras 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: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:googlerraaescopusThe liquid exfoliation of graphene in polar solvents
ArticleAbstract: Graphene is the most attractive 2D nanomaterial with interesting applications from smart coating toPalabras claves:DMF, ethanol, Graphene, Liquid exfoliation, Sonication, Three-factor ANOVAAutores:Bellucci S., Caputi L.S., Carlos Tapia, Cataldo A., Cristian Vacacela Gomez, Frank Maldonado, Gabriela Viviana Tubon Usca, Luis Villamagua, Marco Guevara, Talia Tene FernándezFuentes:googlescopusSimulation of pure and defective wurtzite-type ZnO
ArticleAbstract: Changes in the structural and electronic properties of zinc oxide (ZnO) due to the O vacancy and F-cPalabras claves:Autores:Frank Maldonado, Stashans A.Fuentes:googlescopus