Electronic And Structural Properties
Mostrando 1-12 de 152 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. 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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3. SÍNTESE E CARACTERIZAÇÃO DE PONTOS QUÂNTICOS AMBIENTALMENTE AMIGÁVEIS, UM MEIO SIMPLES DE EXEMPLIFICAR E EXPLORAR ASPECTOS DA NANOCIÊNCIA E NANOTECNOLOGIA EM CURSOS DE GRADUAÇÃO
Nanotechnologies and nanomaterials are very current and interesting topics and can be used as interdisciplinary tools in education. They can be used to work in a practical and interesting way with lots of subjects. In chemistry teaching it can be particularly important to consolidate the nanomaterials, nanotechnology and characterization teaching. Among the
Quím. Nova. Publicado em: 2020-06
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4. Editar Machado de Assis
In this work, a systematic study of 17α-ethinylestradiol and estrone molecules interacting with single wall carbon nanotube is presented by means of first principle calculations. The structural properties, binding energy, charge transfer, and electronic properties were calculated and analyzed to characterize the effect of interaction of 17α-ethinylestradio
Machado Assis Linha. Publicado em: 2020-04
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5. Ab initio Study of 17α-Ethinylestradiol and Estrone Molecules Interacting with Single Wall Carbon Nanotube
In this work, a systematic study of 17α-ethinylestradiol and estrone molecules interacting with single wall carbon nanotube is presented by means of first principle calculations. The structural properties, binding energy, charge transfer, and electronic properties were calculated and analyzed to characterize the effect of interaction of 17α-ethinylestradio
J. Braz. Chem. Soc.. Publicado em: 2020-04
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6. RM1 Semiempirical Model: Chemistry, Pharmaceutical Research, Molecular Biology and Materials Science
In this review, we show improvements to the semiempirical quantum chemical method RM1 and present a wide range of its applications as reported by researchers of various areas, such as theoretical, organic, physical, analytical, and inorganic chemistry, as well as their interfaces with medicinal chemistry, biology, and materials science. Success of RM1 is see
J. Braz. Chem. Soc.. Publicado em: 2019-04
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7. Synthesis, Antimicrobial Activity and Structure-Activity Relationship of Some 5-Arylidene-thiazolidine-2,4-dione Derivatives
Derivatives of the thiazolidine-2,4-dione core represent a heterocyclic class with several correlated properties. In this context, the synthesis of structural analogues of these bioactive substances becomes attractive in the field of medicinal chemistry. These analogues act as antimicrobial agents against Gram-positives pathogens. The present work aimed to s
J. Braz. Chem. Soc.. Publicado em: 2019-01
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8. Estudio Ab-initio de propiedades estructurales, elásticas y electrónicas de nanohilos core/shell
ABSTRACT This Zinc oxide (ZnO) is widely used in different electronic devices due to its thermal, electronic, and piro-piezoelectric properties. Some of these properties are noticeable improvement at the nanoscale, specially when ZnO together with other material create heterostructures. Recently, core/shell nanowires have been synthesized in order to raise t
Matéria (Rio J.). Publicado em: 19/07/2018
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9. Adsorción y oxidación de monóxido de carbono en una lamina de ß-grafino: Estudio teórico
ABSTRACT This work presents a study, based on the Density functional theory (DFT), of the adsorption and oxidation of CO on a free platinum catalyst constituted from a sheet of Graphyne. Graphyne is a new allotrope of carbon, its structure is two-dimensional and is constituted by a monolayer of carbon atoms with sp-sp2 hybridization. Depending on the differe
Matéria (Rio J.). Publicado em: 19/07/2018
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10. Improved Electronic Structure and Optical Performance of Bi2Te3-xSex From First-principle Calculations Within TB-mBJ Exchange Potential
Using the first-principle calculations of density functional theory within the (FP-LAPW) method, we have investigated the structural, electronic and optical properties of Bi2Te3-xSex alloys with compositions x = 0, 1, 2 and 3 of Se. The generalized gradient approximation functional of Wu and Cohen (GGA-PBE) is used to calculate ground state structural parame
Mat. Res.. Publicado em: 17/11/2017
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11. Synthesis and Characterization of LiCoO2 from Different Precursors by Sol-Gel Method
Lithium cobalt oxide, LiCoO2, widely used as cathode in lithium ion batteries was synthesized and their structural and electronic properties investigated. The crystalline powders were prepared by the sol-gel method with four complexing agents: citric acid, glycine, starch and gelatin. These syntheses were compared with the blank test (without complexing agen
J. Braz. Chem. Soc.. Publicado em: 2017-11
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12. Nano Coated Lead Free Solders for Sustainable Electronic Waste Management
ABSTRACT Lead has been used in a wide range of applications, but in the past decades it became clear that its high toxicity could cause various problems. Studies indicate that exposure to high concentrations of lead can cause harmful damages to humans. To eliminate the usage of lead in electronic products as an initiative towards electronic waste management
Braz. arch. biol. technol.. Publicado em: 23/01/2017