Electrostatic Interaction
Mostrando 13-24 de 313 artigos, teses e dissertações.
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13. 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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14. TITANATE NANOTUBES PRODUCED FROM MICROWAVE-ASSISTED HYDROTHERMAL SYNTHESIS: CHARACTERIZATION, ADSORPTION AND PHOTOCATALYTIC ACTIVITY
Abstract A microwave-assisted hydrothermal (MAH) method was employed to synthesize TiO2 nanotubes (TNTs) and these were compared to the conventional hydrothermal (CH) method. The nanotubes were characterized for their crystallinity, morphology, surface area and photocatalytic activity. The TiO2 P25 was used for comparison purposes and efficiently degraded bo
Braz. J. Chem. Eng.. Publicado em: 2017-01
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15. NATURALEZA DE LAS INTERACCIONES Mδ+...δ+C-Oδ- EN CARBONILOS METÁLICOS. UN ESTUDIO BASADO EN LA TOPOLOGÍA DE LA DENSIDAD DE CARGA ELECTRÓNICA Y SU FUNCIÓN LAPLACIANA
The nature of the metal-ligand interactions, in the [Ti(CO)6]2-, [V(CO)6]-, [Cr(CO)6], [Mn(CO)6]+, [Fe(CO)6]2+ and [Co(CO)6]3+ complexes has been studied by means of topological analyses of the electron charge density, using the Quantum Theory of Atoms in Molecules (QTAIM) and Electron Function Localization (ELF). The calculations were made using B3LYP metho
Quím. Nova. Publicado em: 2016-07
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16. O ESTADO DA ARTE DA LIGAÇÃO DE HIDROGÊNIO
Along the historical background of science, the hydrogen bond became widely known as the universal interaction, thus playing a key role in many molecular processes. Through the available theoretical approaches, many of these processes can be unveiled on the basis of the molecular parameters of the subject intermolecular system, such as the variation of bond
Quím. Nova. Publicado em: 2015-12
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17. The Effect of Ormosil Matrix Composition and Alkaline Earth Metal Doping on the Photochromic Response of Ormosil-Phosphotungstate Films
In this study, polyoxometallate based hybrid photochromic materials were prepared by incorporating phosphotungstate anion, PW12O403−, (PW) in hybrid tetraethyl orthosilicate and (3-glycidyloxypropyl)trimethoxysilane TEOS-GPTMS derived organomodified silicates (Ormosil) matrices by sol-gel method and the resulting materials were used to prepare multilayer f
J. Braz. Chem. Soc.. Publicado em: 2015-12
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18. Immobilization of myoglobin in sodium alginate composite membranes
Abstract The immobilization of myoglobin in sodium alginate films was investigated with the aim of evaluating the protein stability in an ionic polymeric matrix. Myoglobin was chosen due to the resemblance to each hemoglobin tetramer. Sodium alginate, being a natural polysaccharide, was selected as the polymeric matrix because of its chemica
Polímeros. Publicado em: 2015-06
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19. Modeling the pull-in instability of the CNT-based probe/actuator under the Coulomb force and the van der Waals attraction
Carbon nano-tube (CNT) is applied to fabricate nano-probes, nano-switches, nano-sensors and nano- actuators. In this paper, a continuum model is employed to obtain the nonlinear constitutive equation and pull-in instability of CNT-based probe/actuators, which includes the effect of electrostatic interaction and intermolecular van der Waals (vdW) forces. The
Lat. Am. j. solids struct.. Publicado em: 2014-12
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20. Antimicrobial analysis of films processed from chitosan and N,N,N-trimethylchitosan
Chitosan and its derivatives have been proposed as bactericidal and fungicidal agents against a large numbers of gram-negative and gram-positive bacteria and fungi. Some antimicrobial mechanisms have been proposed for chitosan, with the most widely acceptable being the presence of charged-NH3+ groups in the polymer backbone and its interactions with the bact
Braz. J. Chem. Eng.. Publicado em: 2014-09
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21. Carcinogenicidade do carbendazim e seus metabólitos
The carcinogenic potential of carbendazim and its metabolites was analyzed using statistical treatment of electronic parameters obtained from DFT/ 6-311++G(d,p) and AM1 calculations. The carcinogen-DNA interaction is described in the framework of the theory of unsynchronized resonance of covalent bond as a process of electron transfer involving the HOMO and
Quím. Nova. Publicado em: 2014
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22. Crystallization of II-VI semiconductor compounds forming long microcrystalline linear assemblies
In this work we report the formation of long microcrystalline linear self-assemblies observed during the thin film growth of several II-VI compounds. Polycrystalline CdTe, CdS, CdCO3, and nanocrystalline CdTe:Al thin films were prepared on glass substrates by different deposition techniques. In order to observe these crystalline formations in the polycrystal
Mat. Res.. Publicado em: 01/02/2013
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23. Planejamento de inibidores baseado em fragmentos moleculares para a enzima gliceraldeído-3-fosfato desidrogenase de Trypanosoma cruzi / Design of inhibitors through fragment-based drug discovery for the enzyme glyceraldehyde-3-phosphate dehydrogenase from Trypanosoma cruzi
Chagas disease is a parasitic illness endemic in Latin America caused by the trypanosomatid parasite Trypanosoma cruzi that spreads around the world due to people migration. Nowadays, Benznidazole and Nifurtimox (banned in Brazil), are used for the treatment of this disease but causes severe side effects to patients. Recently, three new molecules have reache
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 20/04/2012
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24. Produção e caracterização de micropartículas obtidas por gelificação iônica associada à interação eletrostática / Production and characterization of microparticles obtained by ionic gelation associated with the electrostatic interaction
O objetivo deste trabalho foi produzir micropartículas capazes de resistir ao ambiente gástrico e liberar o material encapsulado em ambiente intestinal. As partículas foram produzidas pela gelificação iônica da pectina de baixo teor de esterificação amidada com íons cálcio e posteriormente recobertas com proteínas utilizando soluções de diferent
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 26/03/2012