Welcome to the Yang Group!

We are a theoretical and computational group specializing in electronic structure theory and dynamics theory.
The research focus of our group is the accurate and efficient descriptions of nuclear quantum effects, especially quantum nuclear delocalization effects, through our Constrained Nuclear-Electronic Orbital (CNEO) framework. For details, please see our Research and Publication page.
Latest News

Our Group Hosted Hands-On CNEO Tutorial at ESW26
June 27, 2026
Congratulations to Dr. Yuzhe Zhang and Dr. Zhe Liu!
June 25, 2026


Our Group Participates in ACS Spring 2026 Meeting
March 31, 2026
Two New CNEO Landmark Papers from Our Group in JCTC
August 26, 2025- More

