Density Functional Development
Mostrando 1-12 de 80 artigos, teses e dissertações.
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1. THE EFFECT OF ALTITUDE ON THE GROWTH AND DEVELOPMENT OF TROJAN FIR (Abies nordmanniana subsp. equi-trojani [Asch. & Sint. ex Boiss] Coode & Cullen) SAPLINGS
ABSTRACT The altitude is an important factor to affect the growth and development of saplings of the tree. However, the effect of altitude on the growth and properties of wood during their young stage it has been little studied. This study, therefore, aimed to evaluate the influence of two different altitude steps: 795 m (a.s.l. low-altitude) and 1350 m (a.s
CERNE. Publicado em: 2020-09
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2. Mechanistic Investigation of DBU-Based Ionic Liquids for Aza-Michael Reaction: Mass Spectrometry and DFT Studies of Catalyst Role
1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU)-based ionic liquids (ILs) has exhibited a high catalytic activity in the aza-Michael reactions compared to conventional catalysts and with imidazole-based ILs. In the present work DBU-based ILs showed high catalytic potential for aza-Michael addition of aromatic amines to 2-cyclohexen-1-one under solvent-free conditio
J. Braz. Chem. Soc.. Publicado em: 2020-09
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3. Chemosensor Development of Cu2+ Recognition Using 1,5-Diphenylthiocarbazone: Optimization, COSMO-RS and DFT Studies
The sensitive and selective chemosensor for copper(II) ions (Cu2+) was successfully optimized using the 1,5-diphenylthiocarbazone (DPT) compound. The result showed that dimethyl sulfoxide (DMSO) in a 9:1 (DMSO:water) ratio at a pH of 3 was the optimum medium for DPT to act as chemosensor of Cu2+ recognition. The DPT chemosensor did not encounter any interfer
J. Braz. Chem. Soc.. Publicado em: 16/09/2019
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4. Ba-DOPED ZnO MATERIALS: A DFT SIMULATION TO INVESTIGATE THE DOPING EFFECT ON FERROELECTRICITY
ZnO is a semiconductor material largely employed in the development of several electronic and optical devices due to its unique electronic, optical, piezo-, ferroelectric and structural properties. This study evaluates the properties of Ba-doped wurtzite-ZnO using quantum mechanical simulations based on the Density Functional Theory (DFT) allied to hybrid fu
Quím. Nova. Publicado em: 2016-04
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5. Hybrid Self-Assembled Materials Constituted by Ferromagnetic Nanoparticles and Tannic Acid: a Theoretical and Experimental Investigation
Hybrid magnetite materials are interesting for both biomedical and catalytic applications due to their well-known biocompatibility, as well as their magnetic and electric properties. In this work we prepared Fe3O4 nanoparticles (NPs) coated with tannic acid (TA), a natural polyphenol, through two different synthetic routes, aiming to understand the influence
J. Braz. Chem. Soc.. Publicado em: 2016-04
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6. Characterization and nutritional value of precooked products of kiwicha grains (Amaranthus caudatus)
AbstractKiwicha has significant nutritional characteristics. It is commonly used as a puffed product, but there is little research on the lamination process. In this paper, the physical, functional properties, chemical composition and acceptability of the precooked kiwicha grains were studied. Puffed (PK) and laminated kiwicha (LK) were made. Puffed amaranth
Food Sci. Technol. Publicado em: 15/09/2015
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7. Development of a rabbit's urethral sphincter deficiency animal model for anatomical-functional evaluation
OBJECTIVE: The aim of the study was to develop a new durable animal model (using rabbits) for anatomical-functional evaluation of urethral sphincter deficiency. MATERIALS AND METHODS: A total of 40 New Zealand male rabbits, weighting 2.500 kg to 3.100 kg, were evaluated to develop an incontinent animal model. Thirty-two animals underwent urethrolysis and 8 a
International braz j urol. Publicado em: 2012-02
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8. A dinâmica do fitoplâncton em uma várzea Amazônica variações sazonal e nictimeral (Várzea do Lago Grande de Curuai Pará, Brasil) / The dynamics of phytoplankton in an Amazon fllodplain - seasonal and nictemeral variations (Lago Grande de Curuai - Pará, Brasil)
The river-floodplain systems are environments submitted a lateral overflow of river channel due the rains and/or underground waters. They are controlled by the type of climate, morphology and local effects. The lowland lakes are also highly productive because of the rich sources of primary carbon. The sediments transport and suspended and dissolved matter ar
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 28/03/2011
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9. Células mononucleares autólogas de medula óssea na regeneração do nervo tibial em coelhos / Autologous mononuclear cells from bone marrow in the regeneration of tibial nerve in rabbits
The regeneration of peripheral nerves after injury has been target in researches for new technologies that lead to good results, so as to get completely restoration of nerve function. For such, many techniques have been developed using synthetic materials associated to exogenous factors that enhance the regeneration process, as mononuclear cells of bone marr
IBICT - Instituto Brasileiro de Informação em Ciência e Tecnologia. Publicado em: 28/02/2011
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10. Simulações de sensores de gás nanoscópicos baseados em nanotubos de carbono: estrutura eletrônica e transporte de elétrons / Computational simulations of nanoscopic gas sensors based on carbon nanotubes: electronic structure and electronic transport
Since their discovery by S. Iijima in 1991, carbon nanotubes have been considered as one of the most promising nanostructured materials for the development of new nanoscopic electronic devices. Due to its high surface area to volume ratio, this material stands out as a candidate for possible gas sensoring applications. In this thesis, we have studied, by mea
Publicado em: 2011
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11. Functional changes of dendritic cells in hypersensivity reactions to amoxicillin
A better understanding of dendritic cell (DC) involvement in responses to haptenic drugs is needed, because it represents a possible approach to the development of an in vitro test, which could identify patients prone to drug allergies. There are two main DC subsets: plasmacytoid DC (pDC) and myeloid DC (mDC). β-lactams form hapten-carrier conjugates and ma
Brazilian Journal of Medical and Biological Research. Publicado em: 2010-10
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12. Analysis and application of the Lieb-Oxford bound in density-functional theory / Análise e aplicação do limite de Lieb-Oxford na teoria do funcional da densidade
Simulações de propriedades de estrutura eletrônica possuem fundamental importância para a física do estado sólido e química quântica. A teoria do funcional da densidade (DFT) é atualmente o método de estrutura eletrônica mais empregado, desde escalas atômicas e nanoscópicas até aglomerados biomoleculares. A acurácia da DFT depende essencialmen
Publicado em: 2010