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Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.8b01127
Abstract: Density functional theory (DFT) is the method of choice for predicting structures and reaction energies of molecular systems. However, it remains a daunting task to systematically improve the accuracy of an approximate density functional. The…
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Keywords:
density functional;
many pair;
functional calculations;
calculations molecules ... See more keywords