Mostrando 10 resultados de: 24
Filtros aplicados
Publisher
International Journal of Quantum Chemistry(3)
Computational Materials Science(2)
Lecture Notes in Engineering and Computer Science(2)
Proceedings of SPIE - The International Society for Optical Engineering(2)
Surface Review and Letters(2)
Área temáticas
Química física(16)
Ingeniería y operaciones afines(9)
Cristalografía(6)
Química analítica(4)
Física aplicada(2)
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 calculations of tin dioxide crystals containing heavily-doped fluorine
ArticleAbstract: First-principles calculations based on the density functional theory (DFT) within the generalized grPalabras claves:DFT, Fluorine doping, n-type conductivity, SnO 2Autores:A. Stashans, F. Marcillo, Ing. Quím. Freddy Marcillo Rivadeneira, Stashans A.Fuentes:googlerraaescopusDFT 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:googlescopusFe-doped SnO<inf>2</inf>: A quantum-chemical approach
ArticleAbstract: We report first-principles results obtained on Fe impurity incorporation into the SnO2 material. DifPalabras claves:dft+u, impurity doping, magnetism, Microstructure, SnO 2Autores:Patricio Puchaicela, Stashans A.Fuentes:scopusFirst-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:googlerraaescopusElectronic structure, chemical bonding, and geometry of pure and Sr-doped CaCO<inf>3</inf>
ArticleAbstract: The electronic structure, chemical bonding, geometry, and effects produced by Sr-doping in CaCO3 havPalabras claves:CaCO 3, DFT method, Molecular orbital theory, Sr-doping, Structural and electronic propertiesAutores:Chamba G., Henry P. Pinto, Stashans A.Fuentes:scopusDopamine adsorption configurations on anatase (101) surface
ArticleAbstract: Present work is based on the density functional theory (DFT) and generalized gradient approximationPalabras claves:Adsorption, dft+u, dopamine, TiO anatase 2Autores:A. Stashans, Castillo P., D. Castillo Malla, Darwin Patricio Castillo Malla, F. Marcillo, Ing. Quím. Freddy Marcillo Rivadeneira, Stashans A.Fuentes:googlerraaescopusDoping 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:googlescopusEthanol adsorption on SrTiO<inf>3</inf> surfaces
ArticleAbstract: Using a quantum chemical method developed for crystalline systems and a periodic large unit cell (LUPalabras claves:Adsorption, electronic structure, ethanol, Periodic LUC model, SrTiO surface 3Autores:Fernando Javier Torres, Stashans A., Viteri R.Fuentes:scopusH atom in BaTiO<inf>3</inf> and CaTiO<inf>3</inf> crystals: Structure, electronic properties and diffusion
Conference ObjectAbstract: We investigate effects that an H impurity produces upon the geometry and the electronic structure inPalabras claves:BaTiO 3, CaTiO 3, H impurity, Hartree-Fock formalismAutores:Castillo M., Johnny Chimborazo, Stashans A., Velasco C.Fuentes:scopus