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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 ...
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 ...
Ab initio study and NMR analysis of the complexion of citric acid with ion lithium
(Elsevier B.V., 2014)
Ab Initio Spin-Polarized calculations of Fluorine Trimers on Graphene
(Springer/Plenum Publishers, 2015-04)
We studied the magnetic states of fluorine trimers on graphene by using spin-polarized density functional calculations. We considered the absorption of fluorine atoms on one side of the graphene sheet (cis-clusters). Several ...
Study of elastic properies of Ti3Al intermetallic compound using the ab initio calculation
(2014)
The elastic properties of a Ti3Al intermetallic compound were studied using full potential (FP LAPW ) with the APW+lo method. The FP-LAPW is among the most accurate band structure calculations currently available and is ...
BORGES_MATRIX: a tool to generate models for ab initio phasing and for structure interpretation.
(Int Union Crystallography, 2016-01-01)
Desolvation effects on the dissociation energy of diatomic molecules:Ab initio study of the dissociation of Li-F in polar media
(Springer-Verlag, 1993)
The potential curve of the ground state dissociation of Li-F in water has been studied by a combination of a standard ab initio Hartree-Fock procedure and a perturbative reaction field approach. The electrostatic solute-solvent ...
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 ...