Chao Wang
Postdoctoral Scholar
2026-
Postdoctoral Associate, University of Pittsburgh, USA (2026-)
Postdoctoral Scholar, The Pennsylvanian State University, USA (2023-2026)
Postdoctoral Researcher, Peking University, China (2021-2023)
Research Assistant, Shenzhen Bay Laboratory, China (2020-2021)
Visiting Ph.D. Student, Hebrew University of Jerusalem, Israel (2017-2019)
Ph.D. in Physical Chemistry, Institute of Chemistry Chinese Academy of Sciences, China (2014-2019)
Bachelor in Chemistry Education, Shandong University of Technology, China (2010-2014)
Dr. Wang’s research integrates transient intermediate prediction, electronic structure and spectroscopic calculations to illustrate mechanisms in transition-metal and bioinorganic catalysis.
Research Interests
Chao specializes in applying advanced theoretical and multiscale computational frameworks to investigate first-row 3d transition-metal enzymes and catalysts. His research centers on deciphering complex electronic states, reaction snapshots, and the fundamental origins of reactivity in both bioinorganic and organometallic systems. By integrating QM/MM and MD with spectroscopy-oriented modeling (e.g., Mössbauer, EPR, and Raman simulations), he unveils short-lived, transient reactive intermediates that are often elusive to experimental observation.
Beyond structural elucidation, Chao’s work extends to kinetics-based theoretical modeling, encompassing rate-constant calculations, KIEs, and quantum mechanical tunneling corrections. He also explores emerging catalytic concepts, such as the modulation of reactivity and selectivity by oriented external/intrinsic electric fields. His ultimate goal is to provide deep physical insights that bridge the gap between theoretical electronic structure and experimental catalytic design.