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Showing 1 - 20 results of 24 for search '(( decrease that decrease the decrease ) OR ( decrease in decrease dft based ))~', query time: 1.61s Refine Results
1
Published 2021
“..., we present a comprehensive density functional theory (DFT) study about the binding properties of CO2 and...”
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Article
9
Published 2022
“..., ab initio calculations were used through SIESTA. That investigation was based on the Density Functional...”
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Master thesis
10
Published 2009
“...In this work, using first principles study based in framework of the density functional theory with...”
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Master thesis
11
Published 2025
“... DFT study demonstrated that the higher incidence of ipso substitution in 4- methoxybenzyl alcohol...”
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Doctoral thesis
13
Published 2017
“... be release of the new particles that through hemagglutinin will attack new cells. Based on these, drugs were...”
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Master thesis
14
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
15
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
16
Published 2017
“... em solução. A estrutura molecular dos complexos foi calculada com o funcional DFT híbrido PBE0, utilizando...”
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Master thesis
19
Published 2017
“... Density Theory (DFT) the interaction between platinum compounds used in anti-cancer therapy and DNA. Based...”
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Master thesis
20
Published 2017
“... de RMN foram calculados com seis funcionais de DFT diferentes. O método τ-HCTH/6-31G(2d) apresentou...”
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Master thesis
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