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Edge effects in bilayer graphene nanoribbons: Ab initio total-energy density functional theory calculations
(AMER PHYSICAL SOC, 2009)
We show that the ground state of zigzag bilayer graphene nanoribbons is nonmagnetic. It also possesses a finite gap, which has a nonmonotonic dependence with the width as a consequence of the competition between bulk and ...
Full-dimensional analytical ab initio potential energy surface of the ground state of HOI
(AMER INST PHYSICS, 2011)
Extensive ab initio calculations using a complete active space second-order perturbation theory wavefunction, including scalar and spin-orbit relativistic effects with a quadruple-zeta quality basis set were used to construct ...
Barrier-free substitutional doping of graphene sheets with boron atoms: Ab initio calculations
(AMER PHYSICAL SOC, 2009)
Using ab initio methods, we propose a simple and effective way to substitutionally dope graphene sheets with boron. The method consists of selectively exposing each side of the graphene sheet to different elements. We first ...
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 ab-initio da a-alanina em meio aquoso
(Sociedade Brasileira de Química, 1999-07-01)
Ab initio Hartree-Fock (HF), Density Functional (B3LYP) and electron correlation (MP2) methods have been used to caracterize the aqueous medium intramolecular hydrogen bond in a-alanine. The 6-31G* and 6-31++G** were taken ...
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 ...
Experimental (electrochemistry) and theoretical (ab initio and density functional theory) studies of hydrogen and sulfide adsorption on palladium (100) surface.
(Soc Brasileira Quimica, 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 ...
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 ...