Electronic Structure Calculation
Mostrando 1-12 de 26 artigos, teses e dissertações.
-
1. Low cost system to measure active power in electrosurgical units
Abstract Introduction: The real-time measurement of active power delivered to patients during the electrosurgical act is still an engineering challenge. Besides, there is no electrosurgical unit on the market capable of doing it according to the normative requirement. Methods This work presents the design of an electronic structure capable to probe the ele
Res. Biomed. Eng.. Publicado em: 09/11/2017
-
2. COMPUTATIONAL STUDY OF THE INTERACTION BETWEEN INDENE PYRAZOLE AND CYCLIN DEPENDENT KINASE 2
Proteins have been traditionally out of reach of electronic structure methods. But with technological advances in the development of powerful computers and the need to extend the methods of computational chemistry to problems of biological interest, such as the rational design of drugs, new technologies in silico have been developed that allow to study conde
Quím. Nova. Publicado em: 2017-05
-
3. A CONCEPTUAL DFT STUDY OF THE CHEMICAL REACTIVITY OF MAGNESIUM OCTAETHYLPORPHYRIN (MgOEP) AS PREDICTED BY THE MINNESOTA FAMILY OF DENSITY FUNCTIONALS
The Minnesota family of density functionals has been assessed for the calculation of the molecular structure and electronic properties of a Mg(II)-porphyrin, namely Magnesium Octaethylporphyrin (MgOEP). Several global descriptors arising from Conceptual DFT have been calculated through a ΔSCF procedure, and by means of the HOMO and LUMO frontier orbitals. O
Quím. Nova. Publicado em: 2017-05
-
4. First Principles Study on the Electronic Structure and Optical Property of Nd-C Codoped Anatase TiO 2
ABSTRACT Band structures, density of states, and absorption spectra of pure, Nd doped, C doped, and Nd-C codoped TiO2 are calculated using first-principles based on density functional theory. Calculation results show that Nd 4f state forms empty impurity energy levels below conduction band, and C 2p state together with Nd 2f state forms occupied impurity ene
Matéria (Rio J.). Publicado em: 2016-06
-
5. COMPARAÇÃO ENTRE FUNCIONAIS DE DENSIDADE NO ESTUDO DE PROPRIEDADES ELETRÔNICAS DE DERIVADOS DA ARTEMISININA
The present paper demonstrates the application of functional GGA hybrids, with long-range corrections, for the calculation of the electronic properties of artemisinin and two of its derivatives - artemether e artesunate. Due to the relatively large amount of data obtained, the statistical method of Principal Component Analysis was employed. The functionals o
Quím. Nova. Publicado em: 2016-04
-
6. Caracterização espectroscópica e por modelagem mecânico-quântica, de compostos com potencial aplicação em dispositivos ópticos não-lineares
In the present work, the compounds 1-(3,4,5-trimethoxiphenil)-2-(2- tienyl) -5-(4-nitrophenylazo) pirrol (compound 1) and 5-dicianovinyl-5- piperidine-5,2:5:2- tertiophene (compound 2), were characterized using a combination of spectroscopic measurements and quantum mechanical calculation, aiming to evaluate if they present the necessary requisites for appli
Publicado em: 2009
-
7. Vibrational and electronic spectroscopy of diaminoanthraquinones as microenvironment probes / Espectroscopia vibracional e eletrônica de Diaminoantraquinonas como sondas de microambientes
In the present work, the ionochromic and solvatochromic behavior of several diaminoantraquinones were investigated by means of optical and vibrational spectroscopies, alongside computational simulation. The UV-Vis spectra of 1,2- diaminoantraquinone (1,2-DAAQ) were analyzed using empirical solvatochromic scales, like the Kamlet-Taft. Such analysis enabled an
Publicado em: 2007
-
8. Electronic states in n-type GaAs delta-doped quantum wells under hydrostatic pressure
The calculation of the electronic energy levels of n-type delta-doped quantum wells in a GaAs matrix is presented. The effects of hydrostatic pressure on the band structure are taken into account specially when the host material becomes an indirect gap one. The results suggest that under the applied pressure regime the GaAs can support two-dimensional conduc
Brazilian Journal of Physics. Publicado em: 2006-09
-
9. Cálculos AB initio de propriedades estruturais, eletrônicas e ópticas de colmpostos CaXo3 (X=Si, Ge, Sn)
In this work we present a study of structural, electronic and optical properties, at ambient conditions, of CaSiO3, CaGeO3 and CaSnO3 crystals, all of them a member of Ca-perovskite class. To each one, we have performed density functional theory ab initio calculations within LDA and GGA approximations of the structural parameters, geometry optimization, unit
Publicado em: 2006
-
10. Electronic properties of homogeneos liquids / "Propriedades eletrônicas de líquidos homogêneos"
The study of the electrostatic polarization in homogeneous liquids is crucial to the understanding of thermodynamic and solvation properties. These polarization effects are also important to study molecular dynamics of chemical reactions, conformations (such as proteins), and solvent environment (solvatocromism and NMR). In this dissertation, the variation o
Publicado em: 2006
-
11. Cálculo de propriedades eletrônicas de heteroestruturas semicondutoras quase zero-dimensionais quantum dots (QDs) / Electronic properties calculation of quasi-zero-dimensional semiconducting heterostructures (quantum dots)
Neste trabalho utilizamos o método k.p na aproximação de função envelope, que é uma ferramenta muito útil para a solução de problemas relacionados a heteroestruturas em geral. Apresentamos a análise de heteroestruturas semicondutoras com confinamento espacial nas três direções de crescimentos {Quantum Dots}, utilizando o Hamiltoniano de Kane (8x
Publicado em: 2006
-
12. Laser de faces clivadas com regiões ativas nanoestruturadas bombeados por injeção eletronica / Cleaved face laser with nanostructured active region pumped by electronic injection
This masters dissertation presents the theoretical studies on the calculation of optical gain in nanostructures based on the InGaAs/InGaAsP/InP system. From the time dependent perturbation theory, where perturbation is the interaction of an electromagnetic wave with matter, and the Kanes theory for semiconductors band structure, relating the transition m
Publicado em: 2006