Calculations
Mostrando 1-12 de 2230 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. Determination of Electric and Magnetic Field Calculation Uncertainty in the Vicinity of Overhead Transmission Lines
Abstract This paper presents a new approach for uncertainty determination of the electric field intensity and magnetic flux density calculation in the vicinity of overhead transmission lines. The proposed method is based on the law of propagation of uncertainty as defined in the Guide to the expression of Uncertainty in Measurement. A mathematical model is d
Journal of Microwaves, Optoelectronics and Electromagnetic Applications. Publicado em: 2022
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3. A New Synthetic Route and Comprehensive Topological Study of a Benzimidazole Derivative
Benzimidazole and its derivatives are molecules that have diverse biological properties, therefore we synthesized and studied a new benzimidazole to understand their physical/chemical properties. The compound was obtained through a new synthetic route, using graphite oxide, in the absence of solvent, with crystalline packaging supported by C-H…N and C-H…
Journal of the Brazilian Chemical Society. Publicado em: 2022
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4. PEDRO DE ALCANTARA LISBOA, QUÍMICO BRASILEIRO DO SÉCULO XIX
The subject of the present article is a Brazilian chemist who lived and worked in the nineteenth century and who is hardly known today. He was the first person in Brazil, still in the first half of the nineteenth century, to write chemical equations in the description of actual reactions, and also the first to use equations in order to perform stoichiometric
Química Nova. Publicado em: 2022
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5. Colorimetric analysis of dental porcelains: effects of the background color
Abstract This study evaluated how the background (white or gray) affects the color parameter measurements and color difference calculations (∆Eab and ∆E00) of dental ceramics. Disc-shaped feldspathic ceramic specimens were prepared with two shades (enamel and dentin) and stained in red wine (7-day immersion). A spectrophotometer was used to perform color
Cerâmica. Publicado em: 2022
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6. Fuzzy Boundary for Beams Vibrations in Vehicles
ABSTRACT This work aims to study the transversal motion of a car’s chassis, modeled by a beam and supported at its ends by two sets of spring-damper elements. A finite differences method is utilized along with Robin boundary conditions to solve the mathematical modeling. The constants of the boundary conditions are modeled by a fuzzy parameter obtained thr
Trends in Computational and Applied Mathematics. Publicado em: 2022
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7. A Nodal-iterative Technique for Criticality Calculations in Multigroup Neutron Diffusion Models
ABSTRACT In this work, a nodal and iterative technique to evaluate the effective multiplication factor as well as the neutron flux, in multigroup diffusion problems, is presented. An iterative scheme, similar to the source iteration method, is implemented to decouple the system of differential equations which is the fundamental mathematical model. Then, anal
Trends in Computational and Applied Mathematics. Publicado em: 2022
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8. 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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9. 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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10. Temperature Dependent Emission Properties of ReI Tricarbonyl Complexes with Dipyrido-Quinoxaline and Phenazine Ligands
In this work, the emission properties of fac-[Re(CO)3(NN)(py)]+, NN = 1,10-phenanthroline (phen), dipyrido[3,2-f:2’,3’-h]quinoxaline (dpq) and dipyrido[3,2-a:2’3’-c]phenazine (dppz); py = pyridine were investigated in different temperatures, ranging from 80 to 300 K, and in different solvent mixtures and in polymethyl methacrylate. The changes observ
Journal of the Brazilian Chemical Society. Publicado em: 2022
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11. SYNTHESIS OF GLYCEROL-FLUORINATED TRIAZOLE DERIVATIVES AND EVALUATION OF THEIR FUNGICIDAL ACTIVITY
The control of fungal species in agriculture is mainly conducted with the use of contact or systemic fungicides. However, environmental and human health concerns and increased resistance of fungal species to existing fungicides have increased the pressure on researchers to find new active ingredients for fungal control which present low toxicity to non-targe
Química Nova. Publicado em: 2022
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12. Synergy between Experimental and Theoretical Investigations Reveals the Anti‑Corrosion Efficiency of Imine-Chalcones
The inhibitory action of three imine-chalcones on carbon steel corrosion in HCl was investigated by theoretical and experimental methods. Quantum descriptors were calculated at the conductor-like polarizable continuum model (CPCM)-Becke-3 Parameter-Lee-Yang-Parr (B3LYP)-D3/def2-TZVPP level allowing the prediction of efficiency inhibition ranking. Electrochem
J. Braz. Chem. Soc.. Publicado em: 2021-08