Quantum Theory
Mostrando 13-24 de 318 artigos, teses e dissertações.
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13. On Estimation of Adhesive Strength of Implants Bioactive Coating with Titanium by Density Functional Theory and Molecular Dynamics Simulations
One of the ways to improve and accelerate osseointegration of a surgical implant with bone is application of biocompatible coatings, in particular, hydroxyapatite (HAp). Since the cases of delamination of the coating take place in dental practice, it is very important to estimate the adhesive strength of HAp with the implant. A measure of the coating-to-subs
Mat. Res.. Publicado em: 30/05/2019
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14. Solution of the 1d Schrödinger Equation for a Symmetric Well
Abstract We suggest a mathematical potential well with spherical symmetry and apply to the 1d Schrödinger equation. We use some well known techniques as Stationary Perturbation Theory and WKB to gain insight about the solutions and compare them each other. Finally, we solve the 1d Schrödinger equation using a numerical approach with the so-called Numerov t
Rev. Bras. Ensino Fís.. Publicado em: 25/04/2019
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15. Desvendando a radiação Hawking
Resumo Buracos negros clássicos, descritos pela relatividade geral, podem absorver partículas, mas não podem emiti-las. Entretanto efeitos quânticos fazem com que buracos negros passem a emitir partículas e comportem-se como um corpo com temperatura diretamente proporcional a κ, a gravidade superficial do buraco negro em questão. Este artigo tem o ob
Rev. Bras. Ensino Fís.. Publicado em: 11/03/2019
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16. Quantum Chemical Investigation of the Intramolecular Copigmentation Complex of an Acylated Anthocyanin
Anthocyanins are the natural plant pigments responsible for most of the red, blue and purple colors of flowers and fruit. One method of stabilization of the color of anthocyanins in nature is intramolecular copigmentation, in which a copigment molecule covalently attached to one of the sugar residues complexes with the anthocyanin cation chromophore. In the
J. Braz. Chem. Soc.. Publicado em: 2019-03
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17. 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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18. László Tisza, 110 anos: Origens da Física Térmica Moderna
Resumo A axiomática de László Tisza da termodinâmica é revisitada, identificada a partir de cinco elementos constitutivos, e incluída em uma perspectiva histórica. Através de uma definição de medida, uma análise detalhada da associação do formalismo de Tisza com o experimento é conduzida. A ênfase da apresentação é para a relação da axiom
Rev. Bras. Ensino Fís.. Publicado em: 10/01/2019
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19. Experimental and Theoretical Study of Corrosion Inhibition of Mild Steel in 1.0 M HCl Medium by 2(-4( hloro phenyl-1H- benzo[d]imidazol)-1-yl)phenyl)methanone
The 2(-4(chloro phenyl-1H- benzo[d]imidazol)-1-yl)phenyl)methanone (CBIPM) was synthesized and tested as a corrosion inhibitor for mild steel in 1.0 M HCl solution using electrochemical and spectroscopy measurements. Results obtained showed that this compound has a good inhibition properties for mild steel corrosion in acidic medium which its inhibition effi
Mat. Res.. Publicado em: 06/12/2018
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20. Probing the Pharmacological Parameters, Molecular Docking and Quantum Computations of Plant Derived Compounds Exhibiting Strong Inhibitory Potential Against NS5 from Zika Virus
ABSTRACT Zika virus (ZIKV) is known for microcephaly and neurological disease in humans and the nonstructural proteins of ZIKV play a fundamental role in the viral replication. Among the seven nonstructural proteins, NS5 is the most conserved and largest protein. Two major functional domains of NS5 i.e. methyltransferase (MTase) and RNA-dependent RNA polymer
Braz. arch. biol. technol.. Publicado em: 29/11/2018
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21. Syntheses, Experimental and Theoretical Studies on Absorption/Emission Properties of Pyrazoline-Containing Aryl/Methoxynaphthyl Substituents
5-Aryl-3-(2-methoxynaphthalen-6-yl)-1-phenylpyrazoline derivatives were synthesized starting from (E)-1-(3-aryl)-(2-methoxynaphthalen-6-yl)-prop-2-en-1-one and phenylhydrazine. The compounds were characterized by 1H and 13C nuclear magnetic resonance (NMR), elemental analyses and mass spectrometry. Some compounds showed promising luminescence properties in s
J. Braz. Chem. Soc.. Publicado em: 2018-06
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22. DFT STUDY ON THE MECHANISTIC, ENERGETIC AND STRUCTURAL ASPECTS OF ADSORPTION OF TIRAPAZAMINE ONTO PRISTINE AND FUNCTIONALIZED CARBON NANOTUBES
Using density functional theory, noncovalent interactions and two mechanisms of covalent functionalization of drug tirapazamine with pristine, COOH and COCl functionalized carbon nanotube (NT, NTCOOH and NTCOCl) have been investigated. Quantum molecular descriptors of noncovalent configurations were studied. It was specified that binding of drug tirapazamine
Quím. Nova. Publicado em: 2018-01
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23. ESTUDIO COMPUTACIONAL DE LA INTERACCIÓN N∙∙∙C EN SISTEMAS MOLECULARES (R)NN-CO2 (N=1,2,3)
The structures and molecular interactions of (R)nN-CO2 complexes of amines and CO2 in the gas phase were computationally studied by using ab-initio methods and quantum theory of atoms in molecules (QTAIM). The analysis of the electrostatic potential showed that the interaction N∙∙∙C present in this type of aggregates is favored by the potential differe
Quím. Nova. Publicado em: 2017-09
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24. COEFICIENTES DE TRANSMISSÃO E REFLEXÃO PELO MÉTODO DA AMPLITUDE VARIÁVEL
In this work, a simple derivation of the variable amplitude method using the variation of parameters to solve a differential equation is presented. The variable amplitude method was originally devised by Tikochinsky in 1977, using the quantum theory of scattering. The method is applied to two model potentials, the rectangular potential barrier and the Eckart
Quím. Nova. Publicado em: 2016-08