Showing 1 - 20 results of 30 for search '(( decrease the decrease _ decrease ) OR ( decrease and decrease dft based ))~', query time: 0.82s Refine Results
2
Published 2016
...ZnO is a semiconductor material largely employed in the development of several electronic and...
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Article
11
Published 2009
...In this work, using first principles study based in framework of the density functional theory with...
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Master thesis
12
... at 0 °C as opposed to 25 °C occurred due to the decrease in ΔG≠ calc for ipso substitution and the increase...
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Doctoral thesis
14
Published 2017
... causing resistance. Based on crystallographic data and computational simulation, we calculated the...
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Master thesis
15
Published 2023
... baseados na Teoria do Funcional de Densidade (DFT), com o fim de se determinar quais os melhores funcionais...
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Doctoral thesis
16
Published 2013
... serum albumin, the major protein of blood plasma, decreasing its bioavailability and requiring larger...
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Master thesis
17
Published 2025
.... Para a avaliação das propriedades dos clusters e nanoligas foram realizados cálculos DFT em dois níveis: um cálculo...
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Doctoral thesis
18
Published 2017
... em solução. A estrutura molecular dos complexos foi calculada com o funcional DFT híbrido PBE0, utilizando...
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Master thesis
20
... teóricos com, por exemplo, método DFT poderão no futuro ser utilizados para refinar o modelo, diminuir...
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Doctoral thesis
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