Theory Of Stability
Mostrando 1-12 de 267 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. First-Principles Calculations of a New Semi-Conductive Carbon Allotrope Named ABF-Carbon
Carbon is an extremely versatile element and can generate a plethora of structures with distinct properties. Proposing new possible metastable allotropic structures for carbon has been the subject of increasing interest over the past few years. In this contribution, we present a new carbon allotrope, named ABF-Carbon, based on the connection of spiropentadie
J. Braz. Chem. Soc.. Publicado em: 2021-04
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3. 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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4. Intercalation of Apocarotenoids from Annatto (Bixa orellana L.) into Layered Double Hydroxides
Synthetic conditions were evaluated to intercalate norbixin into layered double hydroxides (LDH). Norbixin was isolated from a hydrosoluble commercial annatto extract. LDH samples comprising M2+/Al3+ (M = Mg, Zn) were synthesized by coprecipitation and characterized by X-ray diffraction, thermal analysis coupled to mass spectrometry, vibrational spectroscopi
J. Braz. Chem. Soc.. Publicado em: 2020-11
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5. 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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6. Pesquisas em políticas de comunicação em contextos de crise
By way of Density Functional Theory (DFT)-based computational methods with commercially available software, the computational work of which about the molecular properties, the vibrational modes and vibrational frequencies of finasteride were accomplished for the first time. In order to gain a deeper and more thorough understanding of the molecular structure
Intercom, Rev. Bras. Ciênc. Comun.. Publicado em: 2020-05
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7. VIBRATIONAL SPECTROSCOPIC INVESTIGATION AND MOLECULAR STRUCTURE OF A 5α-REDUCTASE INHIBITOR: FINASTERIDE
By way of Density Functional Theory (DFT)-based computational methods with commercially available software, the computational work of which about the molecular properties, the vibrational modes and vibrational frequencies of finasteride were accomplished for the first time. In order to gain a deeper and more thorough understanding of the molecular structure
Quím. Nova. Publicado em: 2020-05
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8. Resenha do Livro: Pensamento Sistêmico: o Novo Paradigma da Ciência
RESUMO O livro Pensamento sistêmico: o novo paradigma da ciência exercerá profundas implicações sobre aqueles que desejam compreender as políticas públicas brasileiras para a educação médica, pois tal paradigma estende seus tentáculos para quase todas as áreas do cotidiano, influenciando nossos modos de ser e estar no mundo. Os dois capítulos da
Rev. bras. educ. med.. Publicado em: 13/01/2020
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9. Effect of Pressure Gradient on the Development of Görtler Vortices
ABSTRACT: Boundary layers over concave surfaces may become unstable due to centrifugal instability that manifests itself as stationary streamwise counter rotating vortices. The centrifugal instability mechanism in boundary layers has been extensively studied and there is a large number of publications addressing different aspects of this problem. The results
J. Aerosp. Technol. Manag.. Publicado em: 24/10/2019
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10. THEORETICAL STUDIES ON THE NEW HIGH-NITROGEN EXPLOSIVES N14 AND N18
The power of a compound is enhanced by the direct connection of nitrogen atoms, and its stability can be improved through conjugated structure. So novel high energy density materials N14 (1,6-dihydro-1,2,3,3a,4,5,5a,6,7,8,8a,9,10,10a-tetradecazapyrene) and N18 (1,2,2a,3,4,4a,5,6,6a,7,8,8a,9,10,10a,11,12a-octadecazacoronene) were designed, and their structure
Quím. Nova. Publicado em: 21/10/2019
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11. Recessions and a changing theoretical basis of the recoveries: a view from the state-corporation hegemonic stability theory
RESUMO Este artigo analisa as razões das recessões mundiais em 1974-1975, 1980-1982 e 2008-2009 e métodos para melhorar a economia baseando-se em várias teorias da macroeconomia e de acordo com a visão da teoria da estabilidade hegemônica da corporação estatal. Várias razões práticas das três recessões modernas (isto é, os choques do petróleo
Brazil. J. Polit. Econ.. Publicado em: 17/10/2019
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12. Benzodioxol Group Driving Supramolecular Arrangement of Two Tri-Methoxy Chalcones onto Β-Secretase 1 Enzyme Active Site
Chalcones are compounds with wide interesting biological activities including Alzheimer’s disease. A comparative study was performed between the chalcones (E)-1-(2-aminophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one and 1-(6-amino-1,3-benzodioxol-5-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one regarding the influence of benzodioxol group on their molecu
J. Braz. Chem. Soc.. Publicado em: 16/09/2019