Eliminating Delocalization Error to Improve Heterogeneous Catalysis Predictions with Molecular DFT + U

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Bajaj, Akash, Kulik, Heather J.. 2022-01-27. Eliminating Delocalization Error to Improve Heterogeneous Catalysis Predictions with Molecular DFT + U. https://doi.org/10.1021/acs.jctc.1c01178

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