1 citations · 2 across the 3 of their papers we have counts for
4 papers
Lee-Yang Theory Guided Force Field Refinement Based on Phase Diagrams
Bin Jin, Qijun Ye, Xinzheng Li +2
We propose a general framework for automatic force field refinement guided by phase diagrams, grounded in Lee-Yang phase transition theory. The central idea is to directly use the…
Automatic Refinement of Force Fields Based on Phase Diagrams
Bin Jin, Bin Han, Wei Feng +2
Exact characterization of phase transitions requires sufficient configurational sampling, necessitating efficient and accurate potential energy surfaces. Molecular force fields wit…
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…
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…