Dr. Sha Li (ORCID: 0000-0002-6477-4537) is an Associate Research Fellow at the Institute of Chemistry, Henan Academy of Sciences. She earned her Ph.D. from the University of Wisconsin–Madison (USA) in 2015, followed by postdoctoral research at the University of Delaware (USA) from 2016 to 2019. Her research lies at the interface of theoretical chemistry and catalysis, with a focus on unraveling reaction mechanisms underlying catalytic processes relevant to chemical transformation, energy conversion, and environmental remediation. By integrating multi-scale simulations, she aims to enable the rational design of catalytic materials, with recent efforts centered on ammonia synthesis and dehydrogenation catalysts. Dr. Li has led several funded research projects as Principal Investigator, including a Young Scientists Fund from the National Natural Science Foundation of China and multiple grants from Provincial Natural Science Foundations. She has co-authored over 40 peer-reviewed papers in SCI-indexed journals and serves as a contributing peer reviewer for leading journals such as Nature Catalysis, Journal of the American Chemical Society, Nature Communications, ACS Catalysis and Applied Catalysis B.