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An application of chemometric techniques to analyze the effects of the wave function modifications on the intermolecular stretching frequencies of the hydrogen-bonded complexes
(Elsevier Science BvAmsterdamHolanda, 2004)
Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: aspectos experimentais (eletroquímica) e teóricos (ab initio e Teoria do Funcional da Densidade)Experimental (electrochemistry) and theoretical (ab initio and Density Functional Theory) studies of hydrogen and sulfide adsorption on palladium (100) surface
(Sociedade Brasileira de Química, 2001)
Accurate prediction of the Si/SiO(2) interface band offset using the self-consistent ab initio DFT/LDA-1/2 method
(AMER PHYSICAL SOC, 2009)
We use the density functional theory/local-density approximation (DFT/LDA)-1/2 method [L. G. Ferreira , Phys. Rev. B 78, 125116 (2008)], which attempts to fix the electron self-energy deficiency of DFT/LDA by half-ionizing ...
Ab Initio Analysis of Monomers and Dimers of Trialkylphosphine Oxides: Structural and Thermodynamic Stability
(JOHN WILEY & SONS INC, 2009)
Structural and thermodynamic stabilities of monomers and dimers of trialkylphosphine oxides (TRPO) were Studied using quantum chemistry calculations. Density functional theory calculations were carried Out and the structures ...
Ab initio calculation of aluminum impurities in MgSiO3 under pressure.
(Sociedade Brasileira de Pesquisas em Materiais.Campos do Jordão, 2013-09-29)
Ferrosilicate perovskite (Mg,Fe)SiO3 is the most abundant minerals in the Earth’s lower
mantle, containing high concentration of iron. The study of properties of this material
under high pressures and high temperatures ...