李永乐｜上海大学｜学者主页

期刊论文

2026

基于机器学习力场的磁场下Fe-Co合金相变（英文）

李帅宾，李木森，李永乐

Chinese Journal of Chemical Physics

2026

First principles reactive flux theory for surface reactions revealing multiple channels and recrossing dynamics

Chen Li, Xiongzhi Zeng, Yongle Li, Zhenyu Li, Hua Guo, Bin Jiang

Nature Communications

DOI

2025

外磁场下Al2O3/FeCo界面的力学性质:分子动力学研究（英文）

王纯，苏海军，李喜，任伟，李永乐

Chinese Journal of Chemical Physics

2023

基于极化力场的典型分子铁电体分子动力学模拟研究（英文）

王睿宁，徐锋，桂雄飞，李永乐

Chinese Journal of Chemical Physics

2022

基于实时路径积分的双分子化学反应动力学计算方法

李永乐，范文斌，任伟

《上海大学学报(自然科学版)》

2022

Molecular dynamics simulation of typical molecular ferroelectrics based on polarized crystal charge model

Ruining Wang, Feng Xu, Xiongfei Gui, Yongle Li

Chinese Journal of Chemical Physics

DOI

2021

基于珠串分子动力学的漫游反应H+MgH的反应速率研究（英文）

杨慧，范文斌，方俊华，宋佳宁，李永乐

Chinese Journal of Chemical Physics

2021

基于串珠分子动力学的Cl+XCl→XCl+Cl(X=H,D,Mu)反应的速率系数和动力学同位素效应研究（英文）

方俊华，范文斌，杨慧，宋佳宁，李永乐

Chinese Journal of Chemical Physics

2019

Bioferroelectric Properties of Glycine Crystals

Pengfei Hu, Shunbo Hu, Yundi Huang, Jeffrey R. Reimers, Andrew M. Rappe, Yongle Li, Alessandro Stroppa, Wei Ren

The Journal of Physical Chemistry Letters

DOI

会议论文

2017

Experimental and Theoretical Studies of the Reactions of Ground-State Sulfur Atoms with Hydrogen and Deuterium

Han Wang, Yongle Li

《中国化学会第14届全国计算(机)化学学术会议暨分子模拟国际论坛会议手册》

2016

应用量子动力学RPMD研究化学反应

李永乐

《第九届计算纳米科学与新能源材料国际研讨会论文摘要集》

预印本

2024

Reactions dynamics for X + H2 insertion reactions(X=C(1D), N(2D), O(1D), S(1D)) with Cayley Propagator ring-polymer molecular dynamics

Wenbin Jiang, Yuhao Chen, Yongle Li

arXiv preprint

2023

Reaction dynamics for the Cl($^2$P) + XCl $\to$ XCl + Cl($^2$P) (X = H, D, Mu) reaction on a high-fidelity ground state potential energy surface

Qiang Li, Mingjuan Yang, Hongwei Song, Yongle Li

arXiv preprint

DOI

2023

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, Luchao Sun, Haijun Su, Xi Li, Wei Ren

arXiv preprint

DOI

2022

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, Yongle Li

arXiv preprint

DOI

2021

Mechanisms of Molecular Ferroelectrics Made Simple

Xiaoqing Zhu, Wenbin Fan, Wei Ren, Yongle Li

arXiv preprint

DOI

2020

Rate coefficients of a roaming reaction H + MgH using the ring polymer molecular dynamics

Hui Yang, Wenbin Fan, Junhua Fang, Jianing Song, Yongle Li

arXiv preprint

DOI

2019

Ring Polymer Molecular Dynamics in Gas-Surface Reactions: Inclusion of Quantum Effects Made Simple

Qinghua Liu, Liang Zhang, Yongle Li, Bin Jiang

arXiv preprint

DOI

李永乐

精选作品

期刊论文

基于机器学习力场的磁场下Fe-Co合金相变（英文）

First principles reactive flux theory for surface reactions revealing multiple channels and recrossing dynamics

外磁场下Al2O3/FeCo界面的力学性质:分子动力学研究（英文）

基于极化力场的典型分子铁电体分子动力学模拟研究（英文）

基于实时路径积分的双分子化学反应动力学计算方法

Molecular dynamics simulation of typical molecular ferroelectrics based on polarized crystal charge model

基于珠串分子动力学的漫游反应H+MgH的反应速率研究（英文）

基于串珠分子动力学的Cl+XCl→XCl+Cl(X=H,D,Mu)反应的速率系数和动力学同位素效应研究（英文）

Bioferroelectric Properties of Glycine Crystals

会议论文

Experimental and Theoretical Studies of the Reactions of Ground-State Sulfur Atoms with Hydrogen and Deuterium

应用量子动力学RPMD研究化学反应

预印本

Reactions dynamics for X + H2 insertion reactions(X=C(1D), N(2D), O(1D), S(1D)) with Cayley Propagator ring-polymer molecular dynamics

Reaction dynamics for the Cl($^2$P) + XCl $\to$ XCl + Cl($^2$P) (X = H, D, Mu) reaction on a high-fidelity ground state potential energy surface

Molecular dynamics simulation of the transformation of Fe-Co alloy by machine learning force field based on atomic cluster expansion

New Stable and Fast Ring-Polymer Molecular Dynamics for Calculating Bimolecular Rate Coefficients with Example of OH + CH_4

Mechanisms of Molecular Ferroelectrics Made Simple

Rate coefficients of a roaming reaction H + MgH using the ring polymer molecular dynamics

Ring Polymer Molecular Dynamics in Gas-Surface Reactions: Inclusion of Quantum Effects Made Simple

研究方向