Machine learning and semi-empirical calculations: a synergistic approach to rapid, accurate, and mechanism-based reaction barrier prediction

Elliot H. E. Farrar, Matthew N. Grayson

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

18 Citations (SciVal)

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Dataset for "Machine learning and semi-empirical calculations: A synergistic approach to rapid, accurate, and mechanism-based reaction barrier prediction"
Farrar, E. H. E. (Creator) & Grayson, M. N. (Creator), University of Bath, 14 Jun 2022
DOI: 10.15125/BATH-01092
Dataset