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International Journal of Quantum Chemistry(2)
Lecture Notes in Engineering and Computer Science(2)
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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)
International Journal of Nanotechnology(1)
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Química física(11)
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A quantum-chemical approach to Ni and Fe codoping in SnO<inf>2</inf>
ArticleAbstract: Density functional theory and generalized gradient approximation using a Hubbard-like term was emploPalabras claves:CorreAutores:Alexander Chamba, Stashans A.Fuentes: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:googlescopusDensity functional theory study of Al-doped hematite
ArticleAbstract: Using first-principles density functional theory calculations within the generalized gradient approxPalabras claves:Autores:A. Stashans, H. Pinto, Henry P. Pinto, L. Piedra, Lorena Piedra, R. Rivera Escobar, Richard Rivera, Stashans A.Fuentes:googlerraaescopusFe-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:googlerraaescopusPeriodic DFT study of molecular crystals
Conference ObjectAbstract: Two molecular crystals have been studied using the first-principles density functional theory calculPalabras claves:DFT, Electronic properties, molecular crystals, StructureAutores:A. Stashans, Castillo P., D. Castillo Malla, R. Rivera Escobar, Richard Rivera, Soraya Jácome, Stashans A.Fuentes:rraaescopusQuantum chemical modelling of Al-doped PZT crystals
ArticleAbstract: Complete analysis of the electronic and structural changes of the lead zirconate titanate (PZT) crysPalabras claves:Al-doping, Electric conductivity, electronic structure, Hole polarons, Lattice distortion, PZT crystalsAutores:A. Stashans, L. Celi, Luis A. Celi, S Serrano, Serrano S., Stashans A.Fuentes:rraaescopusQuantum 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:googlerraaescopusQuantum chemical study of point defects in tin dioxide
Conference ObjectAbstract: First-principles calculations based on the density functional theory (DFT) within the generalized grPalabras claves:., Electrical conductivity, Electronic properties, impurity doping, MicrostructureAutores:A. Stashans, Alexander Chamba, Ing. Quím. Freddy Marcillo Rivadeneira, L. Puchaicela Huaca, Patricio Puchaicela, R. Rivera Escobar, Richard Rivera, Stashans A.Fuentes:rraaescopusQuantum-chemical simulation of Al- and Sc-bound hole polarons in BaTiO<inf>3</inf> crystal
ArticleAbstract: Quantum-chemical modelling of impurity-bound hole polarons in BaTiO3 crystal was carried out employiPalabras claves:Autores:Henry P. Pinto, Stashans A.Fuentes:googlescopus