A5003069980- Semiconductor Quantum Structures and Devices
- Semiconductor materials and devices
- GaN-based semiconductor devices and materials
- Quantum and electron transport phenomena
- Electronic and Structural Properties of Oxides
- Silicon Nanostructures and Photoluminescence
- Advancements in Semiconductor Devices and Circuit Design
- Semiconductor materials and interfaces
- Quantum Dots Synthesis And Properties
- Ga2O3 and related materials
- Silicon Carbide Semiconductor Technologies
- Nonlinear Optical Materials Research
- Crystallography and molecular interactions
- Computational Drug Discovery Methods
- Nanowire Synthesis and Applications
- DNA and Nucleic Acid Chemistry
- Molecular Junctions and Nanostructures
- ZnO doping and properties
- Acoustic Wave Resonator Technologies
- Crystal Structures and Properties
- Chalcogenide Semiconductor Thin Films
- Advanced Semiconductor Detectors and Materials
- Solid-state spectroscopy and crystallography
- Advanced biosensing and bioanalysis techniques
- Graphene research and applications
Universidade Federal do Ceará
2016-2025
Consorzio Venezia Ricerche
2024
Escola Superior de Enfermagem de Lisboa
2024
Universidade Federal de Alfenas
2024
Universitario Francisco de Asís
2024
Universidade de Fortaleza
2015-2021
Departamento de Ciência e Tecnologia
2018
Universidade Federal do Rio Grande do Norte
1995-2015
Universidade Federal Rural do Semi-Árido
2015
National University of Río Cuarto
2011
Structural, electronic, and optical properties for the cubic, tetragonal, monoclinic crystalline phases of ZrO2, as derived from ab initio full-relativistic calculations, are presented. The electronic structure calculations were carried out by means all-electron full-potential linear augmented plane wave method, within framework density functional theory local approximation. calculated carrier effective masses shown to be highly anisotropic. results obtained real imaginary parts dielectric...
In austenitic stainless steels, plastic deformation can induce martensite formation. The induced is related to the austenite (gamma) instability at temperatures close or below room temperature. metastability of steels increases with decreasing stacking fault energy (SFE). this work, was analyzed by X ray diffraction, electron back scatter diffraction (EBSD), magnetic methods and atomic force microscope (AFM) in samples a low SFE steel, AISI 301LN compared medium 316L. Both techniques, EBSD,...
We investigate the structural, electronic, and vibrational properties of graphene nanoflakes (GNFs) with a small number atoms (<250) distinct shapes (triangular, rectangular, hexagonal) through classical molecular dynamics (CMD) density functional theory (DFT) calculations. show that these nanostructures are able to retain their planarity for simulated temperatures up 1500 K, starting degrade into amorphous nanocarbon above 3000 K. The types border GNFs have strong influence on electronic...
Abstract Sodium trititanate Na 2 Ti 3 O 7 microcrystals were carefully prepared by sodium carbonate and titanium dioxide solid‐state reaction characterized scanning transmission electron microscopies, selected area diffraction, X‐ray powder Raman Fourier transform infrared spectroscopies. Electron microscopic techniques revealed that the samples formed elongated particles several microns long with broad size distributions. The zone axis crystal growth direction of determined diffraction....
By taking advantage of the crystallographic data 3-hydroxy-3-methylglutaryl coenzyme A reductase (HMGR) complexed with statins, a quantum biochemistry study based on density functional theory is performed to estimate interaction energy for each statin when one considers binding pockets different sizes. Assuming correlation between potency and strength total HMGR-statin energy, clinical as well IC(50) values these cholesterol-lowering drugs are successfully explained only after stabilization...
The electronic band structure, density of states, dielectric function, optical absorption, and infrared spectrum cubic BaSnO3 were simulated using functional theory, within both the local generalized gradient approximations, LDA GGA, respectively. Dielectric permittivities polarizabilities at ω=0 ω=∞ also estimated. Indirect gaps E(R→Γ) 1.01 eV (LDA) 0.74 (GGA) found, which are smaller than experimental one (≈3.1 eV). A comparison calculated gap with those others stannates ASnO3 (A = Ca, Sr,...
We present the structural, electronic, and optical properties of anhydrous crystals DNA nucleobases (guanine, adenine, cytosine, thymine) found after DFT (Density Functional Theory) calculations within local density approximation, as well experimental measurements absorption for powders these crystals. Guanine cytosine (adenine are predicted from simulations to be direct (indirect) band gap semiconductors, with values 2.68 eV 3.30 (2.83 3.22 eV), respectively, while experimentally estimated...
Density functional theory (DFT) computations within the local-density approximation and generalized gradient in pure form with dispersion correction (GGA+D) were carried out to investigate structural, electronic, optical properties of $L$-aspartic acid anhydrous crystals. The electronic (band structure density states) absorption used interpret light measurements we have performed crystalline powder at room temperature. We show important role layered spatial disposition molecules crystals...
The total interaction energies of the ibuprofen complexed with FA3/FA4 and FA6 binding sites human serum albumin are in agreement hypothesis that Sudlow's site II is main pocket for ibuprofen.
Dibenzalacetone derivatives exhibit red-shifted absorption influenced by structural modifications and solvent polarity, showing potential for applications in organic solar cells due to enhanced conjugation optoelectronic properties.