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“...ZnO is a semiconductor material largely employed in the development of several electronic and...”
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Article
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“...In this work, using first principles study based in framework of the density functional theory with...”
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Master thesis
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“... 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
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“... causing resistance. Based on crystallographic data and computational simulation, we calculated the...”
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Master thesis
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“... baseados na Teoria do Funcional de Densidade (DFT), com o fim de se determinar quais os melhores funcionais...”
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Doctoral thesis
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“... serum albumin, the major protein of blood plasma, decreasing its bioavailability and requiring larger...”
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Master thesis
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“.... Para a avaliação das propriedades dos clusters e nanoligas foram realizados cálculos DFT em dois níveis: um cálculo...”
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Doctoral thesis
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“... 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