Comparative density functional theory and density functional tight binding study of 2-anthroic acid on TiO2
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文摘
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First comparative DFTB–DFT study of a dye–TiO2 interface.

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First ab initio study of 2-anthroic acid adsorption on titania.

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DFTB vs DFT: qualitative and quantitative differences in adsorption properties.

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Electronic structure qualitatively wrong with DFTB, right with DFT.

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