Density functional
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 functional ...
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Density functional theory calculation of the electronic structure of Ba0.5Sr0.5TiO3: Photoluminescent properties and structural disorder
... Departamento de Ciencies Experimentals, Universitat Jaume I, P.O. Box 6029 AP, 12080 Castello, Spain ~Received 20 May 2003; revised manuscript received 7 August 2003; published 26 March 2004! First-principles ...
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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 characterize 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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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 profound ...
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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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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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Modifications in graphene electron states due to a deposited lattice of Au nanoparticles: Density functional calculations
... exchange-correlation functional, as described ...specific functional, we per- formed the same calculations within the local-density ap- proximation 共LDA兲 ...two functional, we obtain the same ...
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Investigation of the ROMP catalysis mechanism of norbornene using methods of density functional.
... O foco principal deste estudo foi a análise do mecanismo de trimerização do norborneno como uma simulação simpliicada da sua polimerização, via metátese ROMP, utilizando cálculos DFT.[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 properties of ...
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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 are ...
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Braz. J. Phys. vol.29 número1
... cluster density functional (ECDF) scheme permits analysis of wavefunctions and their derived properties in a restricted volume, with interactions to the extended host included by e ective potentials and ...
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Braz. J. Phys. vol.36 número3B
... exchange-coupling parameters, as apparent from Fig. 4. In conclusion, we have performed ab initio total energy density-functional calculations for substitutional Mn atoms in a 128 atoms supercell, ...
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J. Braz. Chem. Soc. vol.21 número12
... A density functional teory study of the hydride transfer between 1-adamantyl cation and isopentane has been performed at the PBE1PBE/6-31G(d,p) theoretical ...
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J. Braz. Chem. Soc. vol.10 número5
... by density functional theory using two different functionals(B88-P86 and B3LYP) combined with three different basis sets(6- 31++G** ; 6-311++G** ; ...
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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 values ...
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Characterization of Elastic Properties of Porous Graphene Using an Ab Initio Study
... Synthesizing and fabricating novel nanostructures such as porous graphene have led to open a specific era in the nanoscience and nanotechnology. Studying the properties of these structures and understanding their unique ...
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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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Properties of coupled semiconductor quantum dot systems and their optical response
... The appearance of the nano-magnetism in cadmium selenide (CdSe) QDs in zinc selenide (ZnSe) substrate is described by emulating the electronic structure at atomistic level. The theoretical investigations using ab initio ...
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