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Weighted Active Space Protocol for Multireference Machine-Learned Potentials

Catalysis Electronic Structure - Methods Machine Learning

Publication Details

  • Authors: A. Seal, S. Perego, M. R. Hennefarth, U. Raucci, L. Bonati, A. L. Ferguson, M. Parrinello, and L. Gagliardi 
  • Publication Number: 507
  • Year: 2025
  • Journal: PNAS
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Full Citation

A. Seal, S. Perego, M. R. Hennefarth, U. Raucci, L. Bonati, A. L. Ferguson, M. Parrinello, and L. Gagliardi, Weighted Active Space Protocol for Multireference Machine-Learned Potentials, PNAS, 2025, 122, e2513693122. DOI: 10.1073/pnas.2513693122