most citedA Machine-Learning Accelerated Grand Canonical Sampling Framework for Nuclear Quantum Effects in Constant Potential Electrochemistry

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physics.chem-ph2025★ 1 cited

Electrochemistry-Enhanced Dynamic Paths Sampling Unveiling Nuclear Quantum Effects in Electrocatalysis

Li Fu, Yifan Li, Menglin Sun +3

Proton-coupled electron transfers (PCET) are elementary steps in electrocatalysis. However, accurate calculations of PCET rates remain challenging, especially considering nuclear q…