“.... This study evaluates the properties of Ba-doped wurtzite-ZnO using quantum mechanical simulations based...”
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“..., we present a comprehensive density functional theory (DFT) study about the binding properties of CO2 and...”
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Subjects: “...Teoria do funcional da densidade (DFT)...”
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Subjects: “...DFT...”
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Subjects: “...DFT...”
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Subjects: “...DFT...”
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Subjects: “...DFT...”
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Subjects: “...Teoria do funcional da densidade - DFT...”
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“...In this work, using first principles study based in framework of the density functional theory with...”
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“...The DFT investigation of alcohol oxidation by NBS in aqueous acetic acid (30-70%) found mechanisms...”
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“... be release of the new particles that through hemagglutinin will attack new cells. Based on these, drugs were...”
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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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“..., by using quantum mechanical calculations based on Density Functional Theory (DFT), with Generalized...”
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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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“... em solução. A estrutura molecular dos complexos foi calculada com o funcional DFT híbrido PBE0, utilizando...”
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“... teóricos com, por exemplo, método DFT poderão no futuro ser utilizados para refinar o modelo, diminuir...”
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