Transition path sampling serves as an active learning engine to build machine-learned potentials accurate in barrier regions, enabling discovery of multiple protonation mechanisms in CO2 reduction on copper.
Trinh and Anders Lervik and Titus S
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2026 1verdicts
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Discovering Reaction Mechanisms with Transition Path Sampling-Based Active Learning of Machine-Learned Potentials
Transition path sampling serves as an active learning engine to build machine-learned potentials accurate in barrier regions, enabling discovery of multiple protonation mechanisms in CO2 reduction on copper.