Buscar
Mostrando ítems 11-20 de 1732
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 ...
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 ...
Ab initio study and NMR analysis of the complexion of citric acid with ion lithium
(Elsevier B.V., 1999-12-15)
Quantum mechanics calculations at the ab initio HF/3-21G* level were carried out with Nuclear Magnetic Resonance (NMR) measurements to characterize citric acid and lithium interactions. The results indicate the formation ...
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 ...
Ab initio study and NMR analysis of the complexion of citric acid with ion lithium
(Elsevier B.V., 1999-12-15)
Quantum mechanics calculations at the ab initio HF/3-21G* level were carried out with Nuclear Magnetic Resonance (NMR) measurements to characterize citric acid and lithium interactions. The results indicate the formation ...
Cálculos ab initio de la estructura electrónica del superconductor mgb2
(Revista Mexicana de Física, 2009)