Superior indicative and regulative function of Fe doping amount for MnO2 catalyst with an oxygen vacancy in NH3-SCR reaction: A DFT + U study

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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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A consistent and accurate<i>ab initio</i>parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

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