Polarizability
Mostrando 1-12 de 58 artigos, teses e dissertações.
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1. Understanding Solvent/Bixin Interactions by Raman Spectroscopy
In this work, Raman spectroscopy and density functional theory (DFT) calculations have been used in order to understand the nature of the interaction between the carotenoid bixin and organic solvents with dielectric constant varying from ca. 2 (toluene) to ca. 47 (dimethyl sulfoxide). Raman shifts registered for the main carotenoid marker band, the C=C stret
J. Braz. Chem. Soc.. Publicado em: 2020-07
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2. INTERAÇÕES INTERMOLECULARES E O FENÔMENO DA SOLUBILIDADE: EXPLICAÇÕES DE GRADUANDOS EM QUÍMICA
The present study investigated the use of intermolecular interaction concepts by freshman chemistry students during general chemistry classes, explaining some of the solubility phenomenon. For this purpose, classes on the topic in question were monitored and two tests were asking for explanations for the difference in solubility of oxygen and carbon dioxide
Quím. Nova. Publicado em: 2020-01
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3. Geophysical prospection in tin mineral occurrence associated to greisen in granite São Sepé (RS)
Abstract The discovery of new mineral resources involves various research techniques through direct and indirect studies. The geophysical methods are important tools in the detection of deep deposits because they use the contrast between the physical properties of the hosting rocks and the mineralized zone. In this sense, electrical geophysical methods are w
REM, Int. Eng. J.. Publicado em: 2018-04
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4. N-Acetyl-cysteine Increases Chemical Stability of Hydroquinone in Pharmaceutical Formulations: a Theoretical and Experimental Approach
In this study, the chemistry stability of hydroquinone (HQ) was evaluated according to its effects in redox properties and compared to kojic acid (KA). The HQ oxidation was more inhibited by N-acetylcysteine (NAC) than ascorbic acid (AA). These results were elucidated using theoretical methods at the DFT/B3LYP level of theory. All electronic parameters were
J. Braz. Chem. Soc.. Publicado em: 2018-03
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5. Hirshfeld Surfaces and Nonlinear Optics on Two Conformers of a Heterocyclic Chalcone
Heterocyclic chalcones have been prominent in the scientific community due to various biological activities reported for these compounds. The structural knowledge of heterocyclic chalcones can help in the understanding of their mechanism of action. The Hirshfeld surfaces were used to study the supramolecular arrangement of two conformers present into asymmet
J. Braz. Chem. Soc.. Publicado em: 2018-02
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6. SOLUBILIDADE E REATIVIDADE DE GASES
This paper deals with the solubility and reactivity of gases, especially in water, covering the main aspects that influence the dissolution process, namely polarizability of atoms or molecules in gas phase and their ability to react with the solvent. The discussion highlights the importance of solubility of gases in several biological processes, such as resp
Quím. Nova. Publicado em: 2017-08
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7. Optical and Electrical Properties of Chemical Bath Deposited Cobalt Sulphide Thin Films
Cobalt sulphide (CoS) thin films were synthesized using the Chemical Bath Deposition (CBD) technique. X-ray diffraction (XRD) analysis was used to study the structure and the crystallite size of CoS thin film. Scanning Electron Microscope (SEM) studies reveal the surface morphology of these films. The optical properties of the CoS thin films were determined
Mat. Res.. Publicado em: 24/11/2016
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8. Investigation of the Structural, Optical and Electrical Properties of Copper Selenide Thin Films
AbstractCopper selenide (CuSe) thin films were prepared by chemical bath deposition (CBD) method. X-ray diffraction (XRD) analysis was used to study the structure and crystallite size of CuSe thin film. The grain size and the surface morphology were studied using Scanning Electron Microscopy (SEM) and Atomic Force Microscopy (AFM). The optical properties wer
Mat. Res.. Publicado em: 2015-10
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9. Basis set convergence on static electric dipole polarizability calculations of alkali-metal clusters
Uma sequência hierárquica de conjuntos de bases de contração segmentada para todos os elétrons de qualidades dupla, tripla e quádrupla zeta de valência mais funções de polarização aumentadas com funções difusas para os átomos de H a Ar foi desenvolvida. Um estudo sistemático dos conjuntos de bases necessários para obter valores confiáveis e
J. Braz. Chem. Soc.. Publicado em: 2013-08
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10. Design de novos derivados da ftalocianina de zinco para emprego em óptica não-linear
O presente trabalho tem como objetivo a proposição, por Engenharia Molecular, de derivados da Ftalocianina de Zinco com características desejáveis para aplicação em fotônica. Para caracterizar esses compostos, foi empregado um estudo teórico, incluindo estrutura eletrônica, geometria, energia dos estados, transições eletrônicas e algumas propried
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 15/02/2012
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11. Estudos das propriedade óticas não lineares em meios dopados com absorvedores lentos
Neste trabalho, usando um laser de Ti3+:Safira sintonizado em 803nm como comprimento de onda de excitação, foram realizadas medidas de Z-scan resolvidas no tempo para caracterizar as propriedades óticas não lineares de matrizes vítreas à base de fosfato. Tal matriz denominada PAN (P2O5-Al2O3-Na2CO3) foi dopada com concentrações crescentes de Nd3+, va
Publicado em: 2011
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12. Cálculo de propriedades elétricas lineares, não-lineares e estruturais da molécula HOBr
Ab initio, also known as first principles, computational methods are highly esteemed because of the accuracy of the results produced and the fact that they are not built upon any empirical models, therefore considered reliable. Although, these positive remarks carry along a heavy computational effort, which increase very rapidly with the number of basis func
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 09/04/2010