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

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cond-mat.mtrl-sci2024★ 1 cited

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

Menglin Sun, Bin Jin, Xiaolong Yang +1

Proton-coupled electron transfer (PCET) is the key step for energy conversion in electrocatalysis. Atomic-scale simulation acts as an indispensable tool to provide a microscopic un…