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“...Density functional theory (DFT) and time-dependent DFT calculations...”
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“... internal nanotube cavity. Theoretical calculations reveal that the functional groups interact with...”
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“... (DFT) calculations of the SrTiO3/ZrO2 interfaces support the experimental findings of a stable polar...”
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“... reused in future calculations, resulting in an order of magnitude improvement in computational...”
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“... behaviour in the T −μB plane, which differs from that in mean field calculations....”
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