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Theoretical study of the syn and anti thiophene-2-aldehyde conformers using density functional theory and normal coordinate analysis
(PERGAMON-ELSEVIER SCIENCE LTD, 2006-11)
An extensive computational study of thiophene-2-aldehyde conformers syn and anti has been carried out using density functional (DFT). From these calculations, B3LYP/6-31G(d) has been chosen as it produces results remarkably ...
A nonparametric bayesian approach for modeling and comparison of functional data
(Universidade Federal de São CarlosUFSCarPrograma Interinstitucional de Pós-Graduação em Estatística - PIPGEsCâmpus São Carlos, 2022-09-02)
The current advances of technology provides, among other things, several ways of collecting
data, which enlarges the possibility of studying new phenomena. Researches focused on studying
the functional relation between ...
Teoria do funcional da densidade acoplada ao modelo de Hubbard de uma banda aplicada ao supercondutor La2−xSrxCuO4
(Universidade Federal de Santa MariaBrasilFísicaUFSMPrograma de Pós-Graduação em FísicaCentro de Ciências Naturais e Exatas, 2020-09-15)
In this work we present the results of a methodology that combines first-principle Density
Functional Theory calculations with the Green’s functions method in order to treat strongly
correlated electronic systems. The ...
Exact exchange: A pathway for a density functional theory of the integer quantum Hall effect
(IOP Publishing, 2017-11-14)
It is shown here that the exact-exchange (EE) formalism provides a natural and rigorous approach for a density functional theory (DFT) of the integer quantum Hall effect (IQHE). Application of a novel EE method to a ...
The two-impurity Anderson model: An effective medium approach
(2002-03-01)
The two-impurity Anderson model is solved within a effective medium approach. All impurity parameters are modelled via Slater atomic orbitals. Impurity spectral densities and spin correlation functions are readily computed. ...
The two-impurity Anderson model: An effective medium approach
(2002-03-01)
The two-impurity Anderson model is solved within a effective medium approach. All impurity parameters are modelled via Slater atomic orbitals. Impurity spectral densities and spin correlation functions are readily computed. ...
The study of redox reactions on the basis of conceptual DFT principles: EEM and vertical quantities
(AMER CHEMICAL SOC, 2008)
In this article, two new approaches are introduced which describe redox reactions through descriptors defined within the field of conceptual density functional theory (DFT). One approach starts with the grand canonical ...
Adsorption of polyelectrolytes onto oppositely charged cylindrical macroions
(2013-06-28)
In this work we investigate the adsorption of polyelectrolyte chains onto uniformly charged cylindrical macroions by means of the Metropolis Monte Carlo simulations and weighted histogram analysis method. Adopting a ...
Adsorption of polyelectrolytes onto oppositely charged cylindrical macroions
(2013-06-28)
In this work we investigate the adsorption of polyelectrolyte chains onto uniformly charged cylindrical macroions by means of the Metropolis Monte Carlo simulations and weighted histogram analysis method. Adopting a ...
Structural analysis of methyl 6-O-benzyl-2-deoxy-2-dimethylmaleimido- α-D-allopyranoside by X-ray crystallography, NMR, and QM calculations: Hydrogen bonding and comparison of density functionals
(Elsevier, 2012-05)
The crystal structure of methyl 6-O-benzyl-2-deoxy-2-dimethylmaleimido- α-d-allopyranoside was solved in order to gain insight into the hydrogen bond features which can be determining features in the glycosylation ...