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Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00313
Abstract: Density functional theory (DFT) is the most widely used electronic structure method, due to its simplicity and cost effectiveness. The accuracy of a DFT calculation depends not only on the choice of the density functional…
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Keywords:
density;
density driven;
ionic aqueous;
density corrected ... See more keywords