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Ab initio study and NMR analysis of the complexion of citric acid with ion lithium
(Elsevier B.V., 2014)
BORGES_MATRIX: a tool to generate models for ab initio phasing and for structure interpretation.
(Int Union Crystallography, 2016-01-01)
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 ...
Performance of modified Lennard-Jones potential to seed ab initio calculations of small cadmium clusters
(2013)
Weakly bonded Cadmium clusters have, even for small number of atoms, many isomers that are stable structures. Before any attempt to use ab initio calculations on these clusters, a limited set of good possible stable isomers ...
Ab Initio Protein Structure Prediction Using Evolutionary Approach: A Survey
(Instituto de Informática - Universidade Federal do Rio Grande do Sul, 2021)
Estrutura eletrônica e propriedades espectroscópicas de compósitos polianilina/ouro: uma investigação ab initio
(Universidade Federal de Pernambuco, 2014)
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 ...