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Computing Reaction Kinetics with MC-PDFT–OPESf: Combining Multireference Electronic Structure Theory and Enhanced Sampling

Photochemistry, Spectroscopy, Dynamics

Publication Details

  • Authors: A. Seal, L. Gagliardi, and A. L. Ferguson
  • Publication Number: 512
  • Year: 2025
  • Journal: J. Phys. Chem. Lett.
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Full Citation

A. Seal, L. Gagliardi, and A. L. Ferguson, Computing Reaction Kinetics with MC-PDFT–OPESf: Combining Multireference Electronic Structure Theory and Enhanced Sampling, J. Phys. Chem. Lett., 2025, 16, 11458–11463. DOI: 10.1021/acs.jpclett.5c02966