Density functional theory
PRELIMINARY STRUCTURAL OPTIMIZATION OF SOME FUMONISIN METABOLITES BY DENSITY FUNCTIONAL THEORY CALCULATION
... metabolites. Density Functional Theory (DFT) calculation is an efficient method to deter- mine the hydrophilic and hydrophobic site of molecules and it provides feasible input structures for the ...
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Repositório Institucional UFC: Vibrational Properties of Bulk Boric Acid 2A and 3T Polymorphs and Their Two-Dimensional Layers: Measurements and Density Functional Theory Calculations
... Vibrational spectroscopy techniques, such as infrared absorption and Raman scattering, are essential tools in characterizing solid-state amino acid-based systems (which are molecular crystals), being applied to both ...
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Chemical reactivity indexes from density functional theory: formalism and perspectives.
... FROM DENSITY FUNCTIONAL THEORY: FORMALISM AND ...modern Density Functional Theory (DFT), its basic theorems, principles and methodology are ...Keywords: density ...
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Density functional theory calculation of the electronic structure of Ba0.5Sr0.5TiO3: Photoluminescent properties and structural disorder
... on density functional theory ~B3LYP level! were employed to study the electronic structure of ordered and deformed asymmetric models for Ba ...
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Structural and electronic properties of PbTio3: density functional theory applied to periodic models.
... : DENSITY FUNCTIONAL THEORY APPLIED TO PERIODIC ...on density functional theory at the B3LYP hybrid functional level applied to periodic models have been performed to ...
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TinO2n-1 Magneli phases studied using density functional theory
... Ti(d) electrons, which in turn leads to a better description of these orbitals. The hybrid approach relies on the fact that through the insertion of part of Hartree-Fock exchange in the exchange-correlation ...
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Experimental (electrochemistry) and theoretical (ab initio and Density Functional Theory) studies of hydrogen and sulfide adsorption on palladium (100) surface.
... ab initio, density-functional calculations and electrochemical methods. A cluster of five Pd atoms with a frozen geometry described the surface. The computational calculations were performed through the ...
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Study on models of O2 binding to heme using density functional theory
... Study of the in- frared spectrum of the Fe(II)-porphin molecule in different spin states by quantum chemical method of the density func- tional theory // Biopolymers and Cell.–2007.– 23[r] ...
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Quím. Nova vol.36 número4
... and density is the primary step for searching for and synthesizing ...work, density functional theory and molecular mechanics methods were employed to evaluate the crystal structure and ...
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Eclet. Quím. vol.31 número1
... and Density functional theory (DFT) B3LYP/6-311+G* study on the IR spectra of four stable isomers of 2-N,N-dimethylaminecyclohexyl 1-N’,N’-dimethylcarbamate was ...
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From First-principle Calculations Within TB-mBJ Exchange Potential
... Using the first-principle calculations of density functional theory within the (FP-LAPW) method, we have investigated the structural, electronic and optical properties of Bi 2 Te 3- x S[r] ...
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Braz. J. Phys. vol.36 número3B
... We study the effect of tunneling on the electronic structure of two vertically coupled quantum rings within the spin density functional theory. The ground state configurations of the coupled rings ...
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Synthesis and Application of Bimetallic Zinc(II) Phenoxy-Imine Complexes as Initiators for Production of Lactide Polymers
... In this work, we report the synthesis, spectroscopic characterization and DFT (density functional theory) study of two new bimetallic zinc(II) complexes containing phenoxy-imine ligan[r] ...
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J. Braz. Chem. Soc. vol.28 número7
... values. Structural determination of the compounds was strengthened by molecular modeling and density functional theory (DFT) calculations to predict the NMR data and compare with the experimental NMR ...
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Ab-initio design of bulk materials assembled with silicon clusters
... The X@Si 16 (X=Ti, Zr and Hf) nanoparticles are the most stable neutral silicon clusters known to date. These metal-silicon clusters were predicted theoretically in 2001 [18] and their stability has been confirmed ...
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UNIVERSIDADE FEDERAL DO PARÁ INSTITUTO DE CIÊNCIAS EXATAS E NATURAIS PROGRAMA DE PÓS-GRADUAÇÃO EM FÍSICA
... the theory of molecular ...method Density Functional Theory, on the basis B3LYP/ 6-311 + + G (d, p), simulated in software Gaussian ...and Density of States spectra using Time-Dependent ...
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Characterization of Elastic Properties of Porous Graphene Using an Ab Initio Study
... This paper was aimed to study the two- dimensional polyphenylene polymer, hydrocarbon super honeycomb network, known as porous graphene. Density functional theory calculations were employed to ...
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Mat. Res. vol.6 número1
... the density-functional theory and local-density approximation (LDA) and using the correla- tion potential of Perdew and Wang (PW) 5 ...
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Journal of Molecular Structure
... and density functional theory methods (DFT) with the B3LYP functional and the 6-31G(d) basis set were used to optimize the geometries and compute struc- tural parameters (bond lengths, angles ...
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A CALCULATION OF SEMI-EMPIRICAL ONE-ELECTRON WAVE FUNCTIONS FOR MULTI-ELECTRON ATOMS USED FOR ELEMENTARY PROCESS SIMULATION IN NONLOCAL PLASMA
... Control of plasma properties in a short direct-current glow discharge with active boundaries // Physics of Plasmas.. Density-Functional Theory of Atoms and Molecules.[r] ...
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