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physics.chem-ph2025
Extending ring polymer molecular dynamics rate theory to reactions with non-separable reactants
Chen Li, Liang Zhang, Bin Jiang +1
The ring polymer molecular dynamics (RPMD) rate theory is an efficient and accurate method for estimating rate coefficients of chemical reactions affected by nuclear quantum effect…
physics.chem-ph2025
First Principles Reactive Flux Theory for Surface Reactions: Multiple Channels and Recrossing Dynamics
Chen Li, Xiongzhi Zeng, Yongle Li +3
Heterogenous reactions typically consist of multiple elementary steps and their rate coefficients are of fundamental importance in elucidating the mechanisms and micro-kinetics of…