9 citations · 34 across the 7 of their papers we have counts for
7 papers
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…
Reaction dynamics for the Cl(P) + XCl XCl + Cl(P) (X = H, D, Mu) reaction on a high-fidelity ground state potential energy surface
Qiang Li, Mingjuan Yang, Hongwei Song +1
Globally accurate full-dimensional ground state potential energy surface (PES) for the Cl(P) + XCl HCl + Cl(P) reaction, a prototypical heavy-light-heavy abstract rea…
Molecular dynamics simulation of the transformation of Fe-Co alloy by machine learning force field based on atomic cluster expansion
Yongle Li, Feng Xu, Long Hou +4
The force field describing the calculated interaction between atoms or molecules is the key to the accuracy of many molecular dynamics (MD) simulation results. Compared with tradit…
New Stable and Fast Ring-Polymer Molecular Dynamics for Calculating Bimolecular Rate Coefficients with Example of OH + CH_4
Xiongfei Gui, Wenbin Fan, Jiace Sun +1
The accurate and efficient calculation of the rate coefficients of chemical reactions is a key issue in the research of chemical dynamics. In this work, by applying the dimension-f…
Mechanisms of Molecular Ferroelectrics Made Simple
Xiaoqing Zhu, Wenbin Fan, Wei Ren +1
Molecular ferroelectrics have captured immense attention due to their superiority over inorganic oxide ferroelectrics, such as environmentally friendly, low-cost, flexible, foldabl…
Rate coefficients of a roaming reaction H + MgH using the ring polymer molecular dynamics
Hui Yang, Wenbin Fan, Junhua Fang +2
The ring-polymer molecular dynamics (RPMD) was used to calculate the thermal rate coefficients of the two-channel roaming reaction H + MgH. Both reaction channels, tight and roamin…
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.…