3 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-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…
physics.chem-ph2024
SchrödingerNet: A Universal Neural Network Solver for The Schrödinger Equation
Yaolong Zhang, Bin Jiang, Hua Guo
Recent advances in machine learning have facilitated numerically accurate solution of the electronic Schrödinger equation (SE) by integrating various neural network (NN)-based wav…