Hydrogen Atom
Mostrando 1-12 de 189 artigos, teses e dissertações.
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1. Nicotine as a Catalyst for Chlorination Promoted by Hypochlorous Acid: Experimental and Theoretical Studies
There is robust evidence of the hypochlorous acid (HClO)-mediated damage in biomolecules, and nicotine boosts the chlorination potency of HClO. We present experimental and theoretical evidence of the mechanism by which nicotine catalyzes the chlorination of pyranine. The rate constants for chlorination of pyranine by HClO were measured in the presence (5.3 �
Journal of the Brazilian Chemical Society. Publicado em: 2023
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2. A Theoretical Antioxidant Mechanism for Cytoprotective Effect of p-Acetamide-Salicylate Derivatives against Free Radical Initiator AAPH in Human Erythrocytes
The molecular mechanism of cytoprotective effect on human erythrocytes of aminophenol and salicylates associated derivatives was related to their antioxidant capacity. The oxidative hemolysis induced by water-soluble free-radical initiator 2,2’-azobis-(2-amidine-propane)-dihydrochloride (AAPH) was inhibited by drug candidates named benzaminophen (BZL), sal
J. Braz. Chem. Soc.. Publicado em: 2021-07
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3. Polyurethanes Obtained by Reacting 1,6-HDI with Monoglycerides from Babassu Oil: A DFT Study
This is a density functional theory (DFT)-based (M06) study on the polyurethane formation from 1,6-hexamethylenediisocyanate (1,6-HDI) reacting with the monoacylglycerol obtained from the babassu oil. As the lauric acid is the most abundant fatty acid in the vegetable oil, the 2-monolaurin was chosen to scrutinize the polyurethane formation. An analysis of t
J. Braz. Chem. Soc.. Publicado em: 2020-09
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4. THEORETICAL UNDERSTANDING OF MORPHOLOGICAL DISTRIBUTION OF HYDROGEN IN AMORPHOUS CALCIUM SILICATE HYDRATE
Determining the morphological distribution of hydrogen atoms in calcium silicate hydrate phase (C-S-H) is of great concern but challenging. In this work, based on the stoichiometric composition of (CaO)1.7(SiO2)(H2O)1.8, a series of amorphous Ca1.7•Si•(O)3.7-x•(OH)2x•(H2O)1.8-x models are constructed using Monte Carlo method, where x represents the m
Quím. Nova. Publicado em: 20/07/2020
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5. UNRAVELING THE SOLVATOCHROMISM OF A TRIARYLMETHANE DYE BY RESONANCE RAMAN SPECTROSCOPY
The effect of the solvent on the electronic properties of the triarylmethane dye rosolic acid (RA) is investigated by means of UV-VIS and resonance Raman (RR) spectroscopies. The comparison of the solvatochromic behavior of both neutral and dianionic species of RA in acetonitrile, dimethylsulfoxide, and methanol illustrates the effect of polarity and hydroge
Quím. Nova. Publicado em: 05/12/2019
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6. A smooth path to plot hydrogen atom via Monte Carlo method
Abstract In this paper, we show how to build a basic computer program using the Monte Carlo method to display the hydrogen atomic orbitals. For this, in a heuristic way, we applied a von Neumann acceptance-rejection method in simple problems of potential wells, and we end with the hydrogen orbitals representation. In this technique, we spread points uniforml
Rev. Bras. Ensino Fís.. Publicado em: 22/07/2019
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7. Solução do átomo de hidrogênio usando Supersimetria
Resumo Nesse trabalho apresentamos a solução da equação de Schrödinger através de uma versão moderna do método de fatorização usando o formalismo da chamada Mecânica Quântica Supersimétrica. O sistema tratado é o átomo de hidrogênio e tanto a parte radial como a angular das coordenadas esféricas são tratadas com a metodologia apresentada. E
Rev. Bras. Ensino Fís.. Publicado em: 19/06/2019
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8. Influence of Nanoxides on Diffusivity and Solubility of Hydrogen in Pd-based alloys
The hydrogen interaction in palladium alloys with addition of Ce, Zr and Y was studied. These alloys are produced by arc-melting and then cold rolled into thin foils. Heat treatment at 800ºC for 24h in air atmosphere is applied to induce internal oxidation. Hydrogen permeation tests and TDS (Thermal Desorption Spectroscopy) are carried out to evaluate hydro
Mat. Res.. Publicado em: 11/01/2018
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9. Mechanism of Hop-Derived Terpenes Oxidation in Beer
Terpenes are the main constituents of hops essentiol oil and contribute to the singular sensory properties of beer. However, terpenes are sensitive to oxidation leading to quality loss during beer aging. Herein, the reactivity of terpenes towards 1-hydroxyethyl radical has been determined employing a competitive kinetic approach using the spin-trap α-(4-pyr
J. Braz. Chem. Soc.. Publicado em: 2015-11
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10. Modulating the electronic structure of amino acids: interaction of model lewis acids with anthranilic acid
On the basis of theoretical B3LYP calculations, Yáñez and co-workers (J. Chem. Theory Comput. 2012, 8, 2293) illustrated that beryllium ions are capable of significantly modulating (changing) the electronic structures of imidazole. In this computational organic chemistry study, the interaction of this β-amino acid and five model Lewis acids (BeF1+, Be2+,
Quím. Nova. Publicado em: 2014
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11. Synthesis and characterization of copolymers from hindered amines and vinyl monomers
New copolymers from hindered amines and vinyl monomers were synthesized by radical chain polymerization. To obtain polymeric HALS, acrylamide-(1ATP) and acrylate-(4ATP) monomers, derivatives from 2,2,6,6-tetramethylpiperidine and 2,2,6,6-tetramethyl-4-piperidinol were synthesized. The radical chain polymerization of 1ATP with styrene (Sty) using 1-butanethio
Polímeros. Publicado em: 2014
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12. 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