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Electronic band structure of the Pt(1 1 1) surface: An ab initio and tight-binding study ? I
(Computational Materials Science, 2020)
Experimental (electrochemistry) and theoretical (ab initio and density functional theory) studies of hydrogen and sulfide adsorption on palladium (100) surface.
(Soc Brasileira QuimicaSao PauloBrasil, 2001)
Ab initio study of thermoelectric properties of doped SnO2 superlattices
(Journal of Solid State Chemistry, 2018)
INTERACTION ENERGIES IN NON WATSON-CRICK PAIRS: AN AB INITIO STUDY OF G·U AND U·U PAIRS
(Sociedad Chilena de Química, 2005)
The Raman spectrum of the squarate (C4O4-2) anion: An ab initio basis set dependence study
(Soc Brasileira QuimicaSao PauloBrasil, 2002)
Análise de algoritmos eficientes para uso em dinâmica molecular ab initio direta
(Universidade Federal de Minas GeraisUFMG, 2014-07-31)
A software that integrates classical equations of motion was developed. The program named DRKAI (Dinâmica Runge Kutta ab initio) was first tested in a simple differential equation, which has analytical solution, showing ...
Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: aspectos experimentais (eletroquímica) e teóricos (ab initio e Teoria do Funcional da Densidade)
(Sociedade Brasileira de Química, 2001-08-01)
The adsorption of H and S2- species on Pd (100) has been studied with ab initio, density-functional calculations and electrochemical methods. A cluster of five Pd atoms with a frozen geometry described the surface. The ...
Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: aspectos experimentais (eletroquímica) e teóricos (ab initio e Teoria do Funcional da Densidade)
(Sociedade Brasileira de Química, 2001-08-01)
The adsorption of H and S2- species on Pd (100) has been studied with ab initio, density-functional calculations and electrochemical methods. A cluster of five Pd atoms with a frozen geometry described the surface. The ...
Estudo da adsorção de hidrogênio e sulfeto na superfície de paládio: Aspectos experimentais (eletroquímica) e teóricos (ab initio e teoria do funcional da densidade)
(2001-07-01)
The adsorption of H and S2- species on Pd (100) has been studied with ab initio, density-functional calculations and electrochemical methods. A cluster of five Pd atoms with a frozen geometry described the surface. The ...