Electronic Structure Calculations
Mostrando 1-12 de 90 artigos, teses e dissertações.
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1. Synthesis and Molecular Modeling Study of Two Bromo-Dimethoxybenzaldehydes
This work describes the synthesis, molecular structure, and packaging of the compounds 6-bromo-2,3-dimethoxybenzaldehyde (6-BRB) and 5-bromo-2,3-dimethoxybenzaldehyde (5 BRB). Characterization in the solid-state was carried out by X-ray diffraction, and the analysis of the interactions was described by the Hirshfeld surface, which helps in understanding the
Journal of the Brazilian Chemical Society. Publicado em: 2022
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2. Editar Machado de Assis
In this work, a systematic study of 17α-ethinylestradiol and estrone molecules interacting with single wall carbon nanotube is presented by means of first principle calculations. The structural properties, binding energy, charge transfer, and electronic properties were calculated and analyzed to characterize the effect of interaction of 17α-ethinylestradio
Machado Assis Linha. Publicado em: 2020-04
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3. Ab initio Study of 17α-Ethinylestradiol and Estrone Molecules Interacting with Single Wall Carbon Nanotube
In this work, a systematic study of 17α-ethinylestradiol and estrone molecules interacting with single wall carbon nanotube is presented by means of first principle calculations. The structural properties, binding energy, charge transfer, and electronic properties were calculated and analyzed to characterize the effect of interaction of 17α-ethinylestradio
J. Braz. Chem. Soc.. Publicado em: 2020-04
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4. ESTUDO ELETRÔNICO DA REATIVIDADE DA 8-HIDROXIQUINOLINA SUBSTITUÍDA FRENTE AO SÍTIO DE LIGAÇÃO DO PEPTÍDEO β-AMILOIDE AO ÍON ZINCO
In this work, density functional theory (DFT) was used to study the caused effect on reactivity of 8-hydroxyquinoline (8-HQ) by substituent groups (-H, -CH3, -OCH3, -Cl and -NO2) on different positions of the 8-HQ structure. DFT was also used to obtain the electronic profile of β-amyloid peptide (Aβ) bind site to Zinc. The energies and absolute hardness (�
Quím. Nova. Publicado em: 21/10/2019
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5. SYNTHESIS, ELECTRONIC AND SPECTRAL PROPERTIES OF NEW 1,3,4-THIADIAZOLE COMPOUNDS AND THE SPECTRAL ANALYSIS OF THEIR CONFORMERS USING DENSITY FUNCTIONAL THEORY
In this study, new 1,3,4-thiadiazole compounds were synthesised and characterised by FT-IR, 1H-NMR, UV-vis spectroscopy and elemental analysis, Furthermore, the relationship between the electronic and spectral data of the 16 conformers of each compound was investigated by theoretical calculations; the theoretical data were compared with the experimental resu
Quím. Nova. Publicado em: 2019-02
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6. Adsorción y oxidación de monóxido de carbono en una lamina de ß-grafino: Estudio teórico
ABSTRACT This work presents a study, based on the Density functional theory (DFT), of the adsorption and oxidation of CO on a free platinum catalyst constituted from a sheet of Graphyne. Graphyne is a new allotrope of carbon, its structure is two-dimensional and is constituted by a monolayer of carbon atoms with sp-sp2 hybridization. Depending on the differe
Matéria (Rio J.). Publicado em: 19/07/2018
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7. Band Structure, Charge Distribution and Optical Properties of AlPxSb1-x Ternary Semiconductor Alloys
The present contribution studies on the composition dependence of the electronic and optical properties of the zinc-blende alloy system AlPxSb1-x. The calculations are performed using a pseudopotential approach under the virtual crystal approximation. Features such as electronic band structure, energy band-gaps, refractive index, dielectric constants and val
Mat. Res.. Publicado em: 21/05/2018
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8. Ab initio LSDA+U Study of Optical Properties of RVO4 (R = Eu, Ho, Lu) Compounds
A first principles investigation at the pressure 7 GPa of the optical properties of RVO4 (R= Eu, Ho, Lu) orthovanadates in the framework of the density functional theory (DFT) using the linearized-augmented plane-wave method is reported in order to predict new optical materials for continuous-wave lasers. The electronic structure of all orthovanadates is stu
Mat. Res.. Publicado em: 22/01/2018
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9. Conducting Behavior of Crystalline α-PbO2 as Revealed by DFT Calculations
PbO2 is one material that has recently emerged as potential transparent conducting oxide for applications in the modern opto-electronic industry. In this work the electronic structure of the α-PbO2 polymorph has been investigated, aiming to contribute to the understanding of its high levels of conductivity. DFT calculations using B3LYP hybrid density functi
Mat. Res.. Publicado em: 18/12/2017
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10. Improved Electronic Structure and Optical Performance of Bi2Te3-xSex 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 Bi2Te3-xSex alloys with compositions x = 0, 1, 2 and 3 of Se. The generalized gradient approximation functional of Wu and Cohen (GGA-PBE) is used to calculate ground state structural parame
Mat. Res.. Publicado em: 17/11/2017
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11. HIGH PRESSURE BEHAVIOR OF CRYSTALLINE DIHYDROXYLAMMONIUM 5,5'-BISTETRAZOLE-1,1'-DIOLATE: FIRST-PRINCIPLES STUDY
Density functional theory (DFT) periodic calculations were performed to study the geometrical and electronic structures of energetic compound dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) under the pressure ranging from 0 to 400 GPa. The optimized crystal structure by the local density approximation (LDA) with CA-PZ functional matches well with
Quím. Nova. Publicado em: 2017-10
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12. FACILE SYNTHESIS, CHARACTERIZATION AND DFT CALCULATIONS OF 2-ACETYL PYRIDINE DERIVATIVES
Deprotonation of 2-acetylpyridine was carried out in the presence of NaH as a phase transfer catalyst instead of NaOH to minimize side products formation. The products were then treated with two equivalents of alkyl/aryl halide to synthesize a variety of acetyl pyridine derivatives. The compounds were structurally characterized by 1H- and 13C-NMR spectroscop
Quím. Nova. Publicado em: 2017-09