2 papers
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-ph2019
Ring Polymer Molecular Dynamics in Gas-Surface Reactions: Inclusion of Quantum Effects Made Simple
Qinghua Liu, Liang Zhang, Yongle Li +1
Accurately modeling gas-surface collision dynamics presents a great challenge for theory, especially in the low energy (or temperature) regime where quantum effects are important.…