Li LeiView profile
Associate Professor
Dr. Li Lei is an Associate Professor and doctoral supervisor in the Department of Materials Science and Engineering at the Southern University of Science and Technology (SUSTech). He holds a BS from the University of Science and Technology of China and a PhD in Chemistry (2016) from the University of Nebraska-Lincoln. From 2016-2020, he conducted postdoctoral research with Prof. Graeme Henkelman at the University of Texas at Austin, where he developed the machine-learning software package PyAMFF. Education : BS (Materials Science, USTC), PhD (Chemistry, UNL) Affiliation : Southern University of Science and Technology, Shenzhen Peacock Plan Category B Talent Research Focus : His work bridges computational method development and catalytic mechanism discovery through: Machine learning algorithms for force field training Long-timescale dynamics simulations of nanomaterials Saddle-point searching methods for reaction pathways Monte Carlo-based catalyst optimization Development of catalytic reaction databases His recent publications in JACS , Nat. Commun. , and ACS Catalysis demonstrate expertise in: Machine learning-enhanced molecular dynamics Electrochemical catalyst design (ORR/OER) in situ reaction mechanism analysis Atomic-scale electrostatic modeling Scientific Contributions : - Led development of PyAMFF machine learning potential framework - Published 27+ SCI papers in top-tier journals - Collaborated with leading computational chemists (Henkelman, Zeng, Francisco) Awards : Shenzhen Peacock Plan Category B Talent Contact : Office: 5th Floor, North Building, College of Engineering, SUSTech Phone: 0755-88015040 Email: lil33@sustech.edu.cn | lei.li@sustech.edu.cn








