Self Consistent Field Method
Mostrando 1-12 de 15 artigos, teses e dissertações.
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1. Efeito do gene CP4 EPSPS na produtividade de óleo em populações de soja / Effect of CP4 EPSPS gene on the oil yield of soybean populations
During the past few years, with the increase of the biodiesel international price and rising demand, there has been a larger interest in increasing the oil content of soybean cultivars. It is known that the high oil production is a function of yield. However, there are many factors that prevent cultivars from expressing their full yield potential, for exampl
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 25/08/2011
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2. Effect of porogenic solvent on selective performance of molecularly imprinted polymer for quercetin
Molecularly imprinted polymers (MIP's) for quercetin were successfully synthesized by a thermal polymerization method using quercetin as template molecule, acrylamide as functional monomer and ethylene glycol dimethacrylate as cross-linker in the presence of four different porogenic solvents: 1,4-dioxane, tetrahydrofuran (THF), acetone, and acetonitrile. The
Materials Research. Publicado em: 2009-09
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3. An overview of the interatomic correlation moments and the mean square relative atomic displacements in anharmonic crystals
We present an overview of a method developed for the calculation of dynamic interatomic correlations in anharmonic crystals based on the correlative method of unsymmetrized self-consistent field (CUSF). The quadratic correlation momenta and the mean square relative displacements have been calculated for one-, two- and three-dimensional classical models.
Brazilian Journal of Physics. Publicado em: 2006-06
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4. Formação de estruturas em cosmologia no regime não-linear: uma aproximação por sistemas dinâmicos
The formation of large scale structure is an outstanding problem in Cosmology. It is a consensus that the observed variety of structures such as galaxies and clusters of galaxies have originated from small fluctuations of the cosmic fluid possibly generated during the inflationary epoch-in the matter dominated era. The early stages of evolution of these fluc
Publicado em: 2006
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5. Theoretical innovation and computational experiments in Quantum Monte Carlo / Inovações teoricas e experimentos computacionais em Monte Carlo Quantico
The Hartree-Fock method (HF) is the principal strategy used in theoretical chemistry for electronic structure calculations. Although valuable results can be obtain with HF, this method has deficiencies in the treatment of some systems, which are related mainly with electronic correlation. Several methods were developed, known as "post-Hartree-Fock", in arder
Publicado em: 2005
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6. SSPBE: um programa para solução numérica da equação de Poisson-Boltzmann em simetria esférica com modelo de adsorção
A Fortran77 program, SSPBE, designed to solve the spherically symmetric Poisson-Boltzmann equation using cell model for ionic macromolecular aggregates or macroions is presented. The program includes an adsorption model for ions at the aggregate surface. The working algorithm solves the Poisson-Boltzmann equation in the integral representation using the Pica
Química Nova. Publicado em: 2002-11
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7. Magnetic multilayers in Ga1-xMn xAs/GaAs struc
Mn in GaAs substitutes Ga as a p dopant and introduces a localized magnetic moment of 5/2. Ga1–xMn xAs (for x » 0.04) has been proved to be an extremely interesting material, for its intrincated transport and magnetic properties. In the first part of this work a s
Brazilian Journal of Physics. Publicado em: 2002-06
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8. Theoretical studies of non inductive current drive in compact toroids
Three non inductive current drive methods that can be applied to compact toroids are studied. The use of neutral beams to drive current in field reversed configurations and spheromaks is studied using a Monte Carlo code that includes a complete ionization package and follows the exact particle orbits in a self-consistent equilibrium calculated including the
Brazilian Journal of Physics. Publicado em: 2002-03
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9. Correlations in charged bosons systems. / Correlações em sistemas de bósons carregados
O gás de Bose carregado foi estudado em duas e três dimensões, sendo que no caso bidimensional foram considerados dois tipos distintos de interação: l/r e ln(r). Aplicamos a esses sistemas o método do campo auto-consistente que leva em consideração a interação de curto alcance entre os bosons através de uma correção de campo local. Por meio de c
Publicado em: 1985
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10. Approximations to Self-Consistent Field Molecular Wavefunctions
Unparameterized and parameterized versions are outlined of a new method for approximating self-consistent field wavefunctions from first principles at the minimum basis set level for complex molecules containing hydrogen and first-row atoms. The Hartree-Fock self-consistent field equations for closed-shell molecules are solved, retaining all one-electron int
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11. Density matrix method for orbital localization
A method is presented for localizing molecular orbitals, based on diagonalizing subunits of the density matrix. First, nonbonding orbitals are found by diagonalizing the monatomic subunits; then, diatomic σ or π bonding and antibonding orbitals are obtained from the diatomic subunits for all bonded pairs of atoms; finally, the delocalized π-orbitals for p
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12. Molecular Orbital Calculations of Magnetic Circular Dichroism Spectra: A Benzene-Indole Sequence
The magnetic circular dichroism of benzene and indole derivatives was measured down to 190 nM. The following pairs of molecules have magnetic circular dichroisms of the opposite sign in the B2u absorption region: aniline and benzonitrile, indene and indoline, indole and 4-aminoindole, and 4-aminoindole and 5-aminoindole. The sign and magnitude of the magneti