Electronic Properties
Mostrando 1-12 de 640 artigos, teses e dissertações.
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1. Synthesis and Molecular Modeling Study of Two Bromo-Dimethoxybenzaldehydes
This work describes the synthesis, molecular structure, and packaging of the compounds 6-bromo-2,3-dimethoxybenzaldehyde (6-BRB) and 5-bromo-2,3-dimethoxybenzaldehyde (5 BRB). Characterization in the solid-state was carried out by X-ray diffraction, and the analysis of the interactions was described by the Hirshfeld surface, which helps in understanding the
Journal of the Brazilian Chemical Society. Publicado em: 2022
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2. GRAPHEN-PHENYL-NH2 AS NANOCARRIER: A DENSITY FUNCTIONAL THEORY STUDY
Recently, graphene and modified graphene as one of the most suitable and the most important carbon nanomaterials have been introduced for drug delivery. In this paper, we have studied the binding characteristics of the EDC-NHS cross-linking process of graphene-phenyl-NH2 and 5-aminolevulinic acid (ALA) drug in both gas and solvent phases by density functiona
Química Nova. Publicado em: 2022
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3. DESENVOLVIMENTO DE ACESSÓRIO PORTÁTIL DE CONTROLE DE TEMPERATURA PARA MEDIDAS ESPECTROSCÓPICAS
Temperature is a natural phenomenon that may modify the structure of chemical compounds and hence their properties. We aimed to develop a simple portable system based on the Peltier principle for spectral characterization of compounds with temperature-dependent structure. The device was constructed and adapted to three pieces of equipment: X-ray diffractomet
Química Nova. Publicado em: 2022
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4. INTERFERENCE OF OPERATING SPEED AND PHYSICAL PROPERTIES OF GRANULATED FERTILIZERS WITH THEIR DEPOSITION
ABSTRACT Uniformity in the deposition of granulated fertilizers in the seed furrow is essential for crop development and productivity. Quantitative (dose and flow) and qualitative factors (segregation and formulation) influence granulated fertilizer distribution throughout its application. This experiment aimed to compare the deposition of two granulated fer
Engenharia Agrícola. Publicado em: 2022
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5. Tuning the Photocatalytic Activity of Tin Oxide through Mechanical Surface Activation
Tin oxide (SnO2) nanoparticles were synthesized by the co-precipitation method and mechanically modified by high-energy ball milling. The experimental results demonstrate that the collision with zirconia balls produces slight changes in the crystalline, electronic, morphological, and surface properties of SnO2, which lead to an increase in the redox potentia
Journal of the Brazilian Chemical Society. Publicado em: 2022
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6. OBSERVAÇÃO DE HOMODÍMERO DO TIPO BIS-1,3-BENZODIOXONA SINTETIZADO VIA METÁTESE DE OLEFINAS DA PIPERINA CATALISADA POR PRÉ-CATALISADORES DE RU(II) NÃO COMERCIAIS
LN-1 and LN-2 are two Ru(II) complexes coordinated to the phosphine and amines simultaneously, each with two chlorides. PPh3 is the phosphine and the amine is piperidine (LN-1) and perhydroazepine (LN-2). The two compounds are complexes five-coordinated square pyramidal geometry, with the amine in the axial plane. LN-1 and LN-2 were tested for the first time
Química Nova. Publicado em: 2022
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7. DFT, Molecular Docking, and ADME/Tox Screening Investigations of Market-Available Drugs against SARS-CoV-2
A series of drugs was investigated to determine structural, electronic and pharmacological properties, as well as the molecular affinity for the main protease of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). The drugs were submitted to density functional theory calculations to optimize structures and predict binding preferences. The optimized
J. Braz. Chem. Soc.. Publicado em: 2021-08
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8. 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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9. Gender invariance and psychometric properties of a Brazilian version of the Emotion Regulation Questionnaire (ERQ)
Abstract Introduction Emotion regulation refers to use of strategies to change or suppress a response to an affective experience and is an important component of an individual’s subjective wellbeing. Difficulties properly regulating emotions are related to psychopathological processes. Objective This study assessed the factor structure of the Brazilian
Trends Psychiatry Psychother.. Publicado em: 2021-06
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10. Synthesis, Spectroscopic Characterization, DFT Calculations and Preliminary Antifungal Activity of New Piperine Derivatives
Four new piperine derivatives, PC1-PC4, were synthesized, and their structures were fully characterized by infrared (IR) and 1H and 13C nuclear magnetic resonance (NMR) spectroscopies. Quantum chemical calculations were performed using density functional theory (DFT) with the B3LYP-D3/6-31G(d,p) and 6-311+G(2d,p) basis sets. Electronic properties, such as th
J. Braz. Chem. Soc.. Publicado em: 2021-03
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11. Nickel-Cerium Layered Double Hydroxide as Electrocatalyst for Glycerol Oxidation
A new nickel based layered double hydroxide nanomaterial, Ni0.8Ce0.2-LDH, constituted by about 3 nm large nanoparticles exhibiting enhanced electrocatalytic properties towards oxidation of glycerol in alkaline media, was prepared by incorporation of 20 wt.% of CeIII ions into α-nickel hydroxide. This can be oxidized to CeIV, as demonstrated by X-ray photoel
J. Braz. Chem. Soc.. Publicado em: 2020-11
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12. COVID-19 and stroke: a thromboembolic hypothesis
A new nickel based layered double hydroxide nanomaterial, Ni0.8Ce0.2-LDH, constituted by about 3 nm large nanoparticles exhibiting enhanced electrocatalytic properties towards oxidation of glycerol in alkaline media, was prepared by incorporation of 20 wt.% of CeIII ions into α-nickel hydroxide. This can be oxidized to CeIV, as demonstrated by X-ray photoel
Rev. Assoc. Med. Bras.. Publicado em: 2020-11