Browsing by Subject "DFT"
Now showing items 21-32 of 32
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(Springer New York LLC, 2019)Malaria is an important disease causing many death in several countries of Africa and Asia. In these continents, some plants such as Garcinia cola are used to fight against this disease because they contain xanthone ...
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(2009)Relationships between the structural characteristic of synthetic chalcones and their antitumoral activity were studied. Treatment of HepG2 cells for 24 h with synthetic 2'-hydroxychalcones resulted in apoptosis induction ...
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(Elsevier S.A., 2003)The title compound corresponds to a molecular product of the hydrothermal reaction of CuCl2, Zn, and BIPY (BIPY=2,2′-bipyridine) in the presence of phosphoric acid. The structure of the neutral complex Cu 4(μ2-Cl)4(BIPY)2 ...
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Surface-enhanced Raman scattering and density functional theory studies of bis(4-aminophenyl)sulfone (2010)Raman and surface-enhanced Raman scattering (SERS) spectra of dapsone by using colloidal silver nanoparticles have been recorded. Density functional theory was used for the optimization of ground state geometries and ...
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(Elsevier, 2017)Nitrogen compounds are widely investigated due to their pharmacological properties such as antihypertensive, antinociceptive, antibacterial, antifungal, analgesic, anticancer and inhibition activities and lately even as ...
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(Elsevier, 2017)We have prepared a nanoelectrode ensemble containing vertically aligned single walled carbon nanotubes (SWCNTs) using a non-template molecular self-assembling strategy. We used a bottom-up construction approach to assemble ...
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(Elsevier Ltd, 2017)© 2017 Elsevier Ltd We have prepared a nanoelectrode ensemble containing vertically aligned single walled carbon nanotubes (SWCNTs) using a non-template molecular self-assembling strategy. We used a bottom-up construction ...
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(Springer, 2016)Trypanosoma cruzi (T. cruzi) is the parasite that causes Chagas disease. Nifurtimox is the most used drug against the T. cruzi, this drug increases intermediaries nitro group, being mainly responsible for the high toxicity ...
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(Elsevier, 2021)Cocoa beans contain antioxidant molecules with the potential to inhibit type 2 coronavirus (SARS-CoV-2), which causes a severe acute respiratory syndrome (COVID-19). In particular, protease. Therefore, using in silico ...
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(SOC BRASILEIRA QUIMICA, 2010-07-01)Um estudo de DFT em derivados 5-NI foi realizado em diferentes níveis de teoria, a fim procurar a melhor metodologia para calcular constantes de acoplamento hiperfinas (hfccs), distribuições da densidade da rotação e ...
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(Soc Chilena Química, 2020)In this work, a computational chemical study of Etoricoxib was carried out at the X/6311G(d,p) (where X=B3LYP, M06 and omega B97XD) level of theory, at the gas, aqueous and ethanol phases. Through the chemical reactivity ...
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(Elsevier, 2016)Activated carbons (ACs) are widely used in the purification of drinking water without almost any knowledge about the adsorption mechanisms of the persistent organic pollutants. Chlordecone (CLD, Kepone) is an organochiorinated ...