Electronic Density
Mostrando 1-12 de 313 artigos, teses e dissertações.
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1. 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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2. 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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3. Study of electrophoretic deposition of ZnO photoanodes on fluorine-doped tin oxide (FTO) glass for dye-sensitized solar cells (DSSCs)
Abstract Semiconductors, such as zinc oxide (ZnO), are used in different scientific fields, including energy. This study applied ZnO thin films on a photovoltaic cell, specifically a dye-sensitized solar cell (DSSC). ZnO was used in solar cells due to its characteristics such as electronic mobility. Electrophoretic deposition (EPD) is an efficient method to
Cerâmica. Publicado em: 2022
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4. 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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5. 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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6. 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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7. Where’s the Spin? A DFT Study of Mixed-Valence Cyanide-Bridged Ruthenium Polypyridines
This article discusses the use of density functional theory (DFT) calculations in classifying and characterizing bimetallic ruthenium mixed-valence systems in terms of their electronic localization/delocalization degree. A standard B3LYP/LanL2DZ methodology including integral equation formalism-polarizable continuum model (IEF-PCM) solvent model is evaluated
J. Braz. Chem. Soc.. Publicado em: 2020-11
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8. Mackie B. Corra para ser feliz: como a corrida salvou minha vida. Rio de Janeiro: Harper Collins; 2019.
This article discusses the use of density functional theory (DFT) calculations in classifying and characterizing bimetallic ruthenium mixed-valence systems in terms of their electronic localization/delocalization degree. A standard B3LYP/LanL2DZ methodology including integral equation formalism-polarizable continuum model (IEF-PCM) solvent model is evaluated
Ciênc. saúde coletiva. Publicado em: 2020-11
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9. THEORETICAL STUDIES ON DIACETONEDIPEROXIDE DERIVATIVES AND COMPARISONS WITH OTHER MULTI-PEROXIDIC COMPOUNDS
Diacetonediperoxide (DADP) derivatives were investigated with density functional theory (DFT) methods at the DFT-B3LYP and M06-2X/6-311++G (d, p) levels and were also compared with other multi-peroxidic compounds. The investigated derivatives were 3,6-dimethyl-3,6-diamine-1,2,4,5-tetraoxane (DADPNH2), 3,6-dimethyl-3,6-dinitro-1,2,4,5-tetraoxane (DADPNO2), an
Quím. Nova. Publicado em: 2020-06
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10. TD-DFT Analysis of the Dissymmetry Factor in Camphor
The fact that the dissymmetry lgeb (g-factor) of camphor is large has been known for decades, and the interpretation of the observed data has also been known for a long time. However, due to the ability of quantum chemical methods to describe chiroptical phenomena more appropriately, additional approaches based on these methods have been successful employed.
J. Braz. Chem. Soc.. Publicado em: 2020-03
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11. The automatic selection of hydraulic spray nozzles based on the psychrometric air conditions in hydropneumatic sprayers
ABSTRACT The aim of the current study is to develop an electronic system capable of automatically replacing hydraulic spray nozzles, based on psychrometric air conditions such as temperature and relative air humidity, in order to help improving the efficiency of application technologies. The system comprised one microcontroller, two solenoid valves, one temp
Rev. Ceres. Publicado em: 2020-02
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12. Effect of Solid Solution Temperature on Microstructure and Corrosion Resistance of CoNiCrMo Alloy
Influence of solid solution temperature on microstructures and corrosion properties of CoNiCrMo alloy were investigated by means of optical microscopy (OM), scanning electron microscope (SEM) and electronic differential system. The corrosion resistance of CoNiCrMo alloy in 0.9%NaCl aqueous solution was also investigated. The results indicated that with the i
Mat. Res.. Publicado em: 24/10/2019