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Rui Li

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Open access Jul 2026

Reactive Chemistry at the Unrestricted Coupled Cluster Level: High-Throughput Calculations for Training Machine Learning Potentials

New methods and workflows to overcome the challenges inherent to automating unrestricted coupled cluster calculations are developed and a transferable MLIP for gas-phase reactions, trained on unrestricted CCSD(T) data is developed.

Alice E. A. Allen, Rui Li, Sakib Matin et al. · 0 citations