Exchange Correlation Potential
Mostrando 1-12 de 35 artigos, teses e dissertações.
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1. On Estimation of Adhesive Strength of Implants Bioactive Coating with Titanium by Density Functional Theory and Molecular Dynamics Simulations
One of the ways to improve and accelerate osseointegration of a surgical implant with bone is application of biocompatible coatings, in particular, hydroxyapatite (HAp). Since the cases of delamination of the coating take place in dental practice, it is very important to estimate the adhesive strength of HAp with the implant. A measure of the coating-to-subs
Mat. Res.. Publicado em: 30/05/2019
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2. Composition of the board of directors and pay-performance sensitivity
RESUMO Este artigo investiga, no mercado de capitais brasileiro, o efeito da composição do conselho de administração na sensibilidade da remuneração dos executivos ao desempenho de mercado, conhecida como pay-performance sensitivity (PPS). Devido aos potenciais conflitos de agência entre acionistas controladores e minoritários e entre acionistas e ge
Rev. contab. finanç.. Publicado em: 2019-03
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3. Probing the Pharmacological Parameters, Molecular Docking and Quantum Computations of Plant Derived Compounds Exhibiting Strong Inhibitory Potential Against NS5 from Zika Virus
ABSTRACT Zika virus (ZIKV) is known for microcephaly and neurological disease in humans and the nonstructural proteins of ZIKV play a fundamental role in the viral replication. Among the seven nonstructural proteins, NS5 is the most conserved and largest protein. Two major functional domains of NS5 i.e. methyltransferase (MTase) and RNA-dependent RNA polymer
Braz. arch. biol. technol.. Publicado em: 29/11/2018
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4. Estimating the Impact of an All-Electron Basis Set and Scalar Relativistic Effects on the Structure, Stability, and Reactivity of Small Copper Clusters
Basis sets of valence double and quadruple zeta qualities and the Douglas-Kroll-Hess (DKH) approximation are used to estimate the impact of an all-electron basis set and scalar relativistic effects on the structure, stability, and electronic properties of small neutral copper clusters (Cun, n ≤ 8). At the Becke three-parameter for exchange and Perdew-Wang
J. Braz. Chem. Soc.. Publicado em: 2016-01
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5. Ab. initio study of the structural, elastic, electronic and optical properties of Cu3N
Electronic, optical, elastic, properties of Copper nitride (Cu3N) in cubic anti- ReO3 phase have been studied using the full-potential augmented plane waves (FP-LAPW) within density functional theory (DFT) framework. Generalized gradient approximation (GGA), local density approximation (LDA), Perdew - Burke - Ernzerhof generalized parameterization of gradien
Mat. Res.. Publicado em: 01/04/2014
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6. GENETIC-NEURAL MODEL FOR PORTFOLIO OPTIMIZATION WITH FINANCIAL OPTIONS IN THE BRAZILIAN MARKET / MODELO GENÉTICO-NEURAL PARA OTIMIZAÇÃO DE CARTEIRAS COM OPÇÕES FINANCEIRAS NO MERCADO BRASILEIRO
This dissertation develops an intelligent, quantitative and probabilistic model to determine an optimal composition of a portfolio consisting of a financial asset and options over this asset. Initially we studied the characteristics of the historical distribution of returns and volatility of the most liquid stocks from the BOVESPA Stock Exchange, from Januar
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 08/02/2011
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7. Environmental drivers of leaf phenology in trees of the tropical species Ficus obtusifolia
Vegetative as well as reproductive phenology of tropical trees frequently occur synchronously at the end of the dry season. It has been repeatedly observed on two individuals of the tropical species Ficus obtusifolia growing in Caracas that they lose their entire foliage in a period of 48 h during the dry season and renew it within the next 72 h. In order to
Brazilian Journal of Plant Physiology. Publicado em: 2011
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8. First principle calculation of potential and multi-channel transport in Fe/MgO/Fe hetero-junction
In this work we studied the behavior of multi-channel tunneling through a realistic Fe/MgO/Fe hetero-junction ab initio potential. For this purpose we obtained Fe/MgO/Fe(001) hetero-junction effective potentials using the full potential-linear augmented plane wave WIEN2k code together with the generalized gradient approximation for the exchange-correlation p
Brazilian Journal of Physics. Publicado em: 2009-04
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9. Estudo da interação do vanádio (V) com ácidos [beta]-alaninoidroxâmico, glicinoidroxâmico e [alfa]-alaninoidroxâmico em solução aquosa $h [manuscrito] : $b uma abordagem a partir da DFT
The discovery of the potential insulin-mimetic properties of vanadium compounds has stimulated research about the clinical use of these compounds. The effects of different organic groups in the geometry, electronic structure and chemical properties of the vanadium coordination compounds are of fundamental importance to understand the chemical reactivity and
Publicado em: 2009
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10. Espectro de excitação para modelos de teorias quânticas de campo na rede: modelos puramente fermiônicos e modelos de cromodinâmica quântica / Excitation spectrum for quantum field theory models on the lattice: pure fermionic models and quantum chromodynamics models
In this thesis, we obtain, from a mathematically rigorous point of view, the low-lying energy-momentum spectrum of two $3+1$ dimensional imaginary time lattice quantum filed theory with fermion fields (we give explicit results for the case $d = 3$ and Dirac matrices): a pure fermionic model with quartic interaction in the $N$-component fermion field and a qu
Publicado em: 2008
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11. Estudo teórico do espalhamento de elétrons por radicais livres
In this present work, we have carried out some calculations of electron-radicals scattering cross sections in the lowjintermediate energy range. Differential, integral, momentum transfer, total and total of absorption cross sections were calculated for the electron-SiF j SiF2 scattering in the energy range between 1,0-1000 eV. The dynamics of electron-molecu
Publicado em: 2007
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12. CaracterizaÃÃo energÃtica e estrutural da interaÃÃo DNA-cisplatina pela teoria do funcional da densidade
Study of the DNA-cisplatin system using the Density Functional Theory(DFT), compares the eficiency of the correlation and exchange functionals LDA and GGA (PBE) in the simulation of the nitrogen bases as well as the basis sets DZP and DZ. Taking DZP and LDA options and with the use of the norm-conserved pseudopotentials Ceperley-Alder, simulate the sistems;
Publicado em: 2007