Semiempirical Methods
Mostrando 1-12 de 57 artigos, teses e dissertações.
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1. In silico Evaluation of Cucurbit[6]uril as a Potential Detector for Cocaine and Its Adulterants Lidocaine, Caffeine, and Procaine
Illicit drugs and their trafficking require worldwide efforts in investigation, detection, and control. Colorimetric tests are often applied to identify drugs. Cocaine has some well-known adulterants that can provide a false positive response. Cucurbit[6]uril (CB[6]) has been suggested as a potential detector for cocaine and other illicit drugs. This work us
J. Braz. Chem. Soc.. Publicado em: 2021-04
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2. Forecasting bearing capacity performance with semi-empirical and theoretical methods applied to precast concrete piles founded on sandy clay in the region of Uberlândia-MG, Brazil
Abstract This article presents a study on the performance of semi-empirical methods based on the Standard Penetration Test (SPT) for the prediction of bearing capacity already disseminated in the practice of Brazilian Foundation Engineering (Aoki and Velloso, 1975; Décourt and Quaresma, 1978, 1996; Teixeira,1996), together with the recent method proposed by
REM, Int. Eng. J.. Publicado em: 2020-12
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3. Collusion: How Central Bankers Rigged the World
Abstract This article presents a study on the performance of semi-empirical methods based on the Standard Penetration Test (SPT) for the prediction of bearing capacity already disseminated in the practice of Brazilian Foundation Engineering (Aoki and Velloso, 1975; Décourt and Quaresma, 1978, 1996; Teixeira,1996), together with the recent method proposed by
Contexto int.. Publicado em: 2020-12
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4. Actual evapotranspiration and crop coefficient of sweet orange during the initial development phase in the Rio Largo region, Alagoas
RESUMO: A determinação da evapotranspiração real da cultura (ETa) é importante para o manejo da irrigação. Os principais métodos e modelos físicos de estimativa da ETa requerem dados que não são facilmente disponíveis. Neste trabalho, obteve-se o coeficiente da cultura (Kc) da laranja lima na fase inicial de desenvolvimento e avaliou-se o desemp
Cienc. Rural. Publicado em: 30/05/2019
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5. 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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6. Water-Soluble Benzazole Dyes Fluorescent by ESIPT: Structural Characterization, Photophysical Properties and Its Application as a Probe for Direct Staining of Helminths
A series of four water-soluble benzazole dyes that emit fluorescence by the excited state intramolecular proton transfer (ESIPT) mechanism were structurally characterized by Fourier transform infrared spectroscopy (FTIR), 1H and 13C nuclear magnetic resonance (NMR) attached proton test (APT) and mass spectrometry. Their photophysical properties were systemat
J. Braz. Chem. Soc.. Publicado em: 2019-03
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7. Evaluación de caminos de difusión de Al en UAl4
ABSTRACT Once the stable structure of point defects and concentrations of defects in thermal equilibrium were obtained for each composition of Al of the compound UAl4, we identified, in this work, the more likely mechanisms for Al mobility in UAl4, and we analyzed transition states in the diffusion of Al in UAl4 by the Nudged Elastic Band (NEB) method implem
Matéria (Rio J.). Publicado em: 19/07/2018
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8. Low Subsonic Wind Tunnel - Design and Construction
ABSTRACT: This paper describes the design and the construction details of a medium size subsonic low-speed wind tunnel, which has been designed to achieve 90 m/s in the working section with expected low intensity turbulence level, making it available for researching in areas such as low speed aerodynamics (flight and terrestrial vehicles), sport activities,
J. Aerosp. Technol. Manag.. Publicado em: 26/02/2018
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9. Unified method for the prediction of rain attenuation in satellite and terrestrial links
In this paper, a semi-empirical method for the prediction of rain attenuation in slant paths and terrestrial links is proposed. The method uses the same simplified model of equivalent rain cell that is the basis for the ITU-R rain attenuation prediction methods but, additionally, the concept of an effective rain rate is introduced. This allows the use of the
Journal of Microwaves, Optoelectronics and Electromagnetic Applications. Publicado em: 2012-06
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10. Estudo químico-quântico de corantes catiônico e aniônicos para aplicação em terapia fotodinâmica / Quantum-chemical study of cationic and anionic dyes applied in photodynamic therapy / Estudo químico-quântico de corantes catiônico e aniônicos para aplicação em terapia fotodinâmica / Quantum-chemical study of cationic and anionic dyes applied in photodynamic therapy
The present work studies the dyes Methylene Blue, Toluidine Blue, Eosin Y, Erytrosin B, Fluorescein and Rose Bengal using quantum-chemical calculations, aiming to propose an appropriate Density Functional Theory-based methodology and to understand the mechanisms of action of those dyes in photodynamic therapy. Structures in singlet and triplet states were op
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 06/04/2011
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11. Conformational analysis and electronic structure of chiral carbon and carbon nitride nanotubes
Geometry and electronic structure of chiral carbon and carbon nitride (CNx) nanotubes were investigated through quantum chemical methods. Finite nanotubes with diameters ranging from 5 to 10 Å and containing up to 500 atoms were considered. CNx structures were built through random substitution of carbon atoms by nitrogen. The molecules were fully optimized
Materials Research. Publicado em: 30/09/2011
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12. Modelagem molecular aplicada ao estudo de reações de inibição enzimática com aplicação potencial no controle de Leishmania amazonensis. 2010. / Applied molecular modeling to the enzymatic inhibition reactions study with Leishmania amazonensis controls potential application. 2010.
Parasitic protozoan diseases, transmitted by blood-feeding insects, constitute the worlds most widely spread human health problem. It is estimated that three million people suffer from a parasitic infection (mainly trypanosomatid and apicomplexan parasites), responsible for important human diseases. The compounds here studied constitute the amidines and the
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 11/06/2010