A5071396335- Crystallography and molecular interactions
- Nonlinear Optical Materials Research
- DNA and Nucleic Acid Chemistry
- Semiconductor Quantum Structures and Devices
- Electronic and Structural Properties of Oxides
- Semiconductor materials and devices
- Crystal Structures and Properties
- GaN-based semiconductor devices and materials
- Ga2O3 and related materials
- Silicon Carbide Semiconductor Technologies
- Solid-state spectroscopy and crystallography
- Advanced biosensing and bioanalysis techniques
- Graphene research and applications
- ZnO doping and properties
- Molecular Junctions and Nanostructures
- Semiconductor materials and interfaces
- Quantum Dots Synthesis And Properties
- Protein Structure and Dynamics
- Chalcogenide Semiconductor Thin Films
- Fullerene Chemistry and Applications
- Nanowire Synthesis and Applications
- Computational Drug Discovery Methods
- Boron and Carbon Nanomaterials Research
- Spectroscopy and Quantum Chemical Studies
- Carbon Nanotubes in Composites
Instituto Federal de Educação, Ciência e Tecnologia do Ceará
2014-2023
Universidade Federal do Ceará
2003-2023
Fundação de Ciência e Tecnologia
2015-2020
Universidade de Fortaleza
2015-2020
Early Manuscripts Electronic Library
2017
Universidade Estadual do Ceará
2007-2017
Departamento de Ciência e Tecnologia
2005
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.
Results of classical force field geometry optimizations for twisted graphene nanoribbons with a number twists N(t) varying from 0 to 7 (the case N(t)=1 corresponds half-twist Möbius nanoribbon) are presented in this work. Their structural stability was investigated using the Brenner reactive field. The best molecular geometries were used as input semiempirical calculations, which electronic properties (energy levels, HOMO, LUMO orbitals) computed each structure. CI wavefunctions also...
As the dopamine D3R receptor is a promising target for schizophrenia treatment, an improved understanding of binding existing antipsychotics to this crucial development new potent and more selective therapeutic agents. In work, we have used X-ray cocrystallization data antagonist eticlopride bound as template predict, through docking essays, placement typical antipsychotic drug haloperidol at site. Afterward, classical quantum mechanics/molecular mechanics (QM/MM) computations were employed...
The role of hydration on the structural, electronic, optical, and vibrational properties monohydrated (CaCO3·H2O, hexagonal, P31, Z = 9) hexahydrated (CaCO3·6H2O, monoclinic, C2/c, 4) calcite crystals is assessed with help published experimental theoretical data applying density functional theory within generalized gradient approximation a dispersion correction scheme. We show that presence water increases main band gap monohydrocalcite by 0.4 eV relative to anhydrous structure, although...
Density functional theory ab initio calculations of the structural parameters, electronic structure, carriers' effective masses, and optical absorption orthorhombic CaSnO3 were performed within local density generalized gradient approximations, LDA GGA, respectively. A good agreement between calculated lattice parameters experimental results was obtained, a direct energy gap 1.95 eV (2.92 eV) is estimated in GGA (LDA) for CaSnO3. The computed masses are small practically isotropic electrons,...
We estimate the residue–monomer and residue–residue interaction energies of collagen-like peptide T3-785, whose triple helix structure is sequence X–Y-glycine (X, Y are often imino acids proline hydroxyproline), considering its full X-ray diffraction crystal structure, including a hydratation layer 111 water molecules. The computations performed within density functional theory (DFT) scope together with Molecular Fractionation Conjugate Caps (MFCC) approach. found that hydroxyproline...
We employ quantum biochemistry methods based on the Density Functional Theory (DFT) approach to unveil detailed binding energy features of willardiines co-crystallized with AMPA receptor.
The total interaction energy of the inhibitor Bz-nKRR-H bound to a serine protease dengue virus is mainly due action Asn152, Met49, Tyr161, Asp129 and Gly151 (Met84, Met75, Asp81, Asp79 Asp80) residues at NS3 (NS2B) subunit.
Light absorption of $\ensuremath{\alpha}$-glycine crystals grown by slow evaporation at room temperature was measured, indicating a $5.11\ifmmode\pm\else\textpm\fi{}0.02\phantom{\rule{0.3em}{0ex}}\mathrm{eV}$ energy band gap. Structural, electronic, and optical properties were obtained first-principles quantum mechanical calculations using density functional theory within the generalized gradient approximation in order to understand this result. To take into account contribution core...
Density functional theory calculations of the electronic and optical properties CaCO3 calcite polymorph were performed within both local density (LDA) generalized gradient (GGA) approximations, respectively. The carriers effective masses are estimated, energy gap is shown to be indirect, with (for comparison, experimental value 6.0 ± 0.35 eV). Two absorption regimes predicted, dielectric function does not change considerably light polarization. confinement features excitons in Si@CaCO3...