On June 22, our group successfully hosted a two-hour hands-on tutorial on Constrained Nuclear-Electronic Orbital theory at the Electronic Structure Workshop 2026 (ESW26), held at Memorial Union at UW–Madison. Approximately 25 participants attended the tutorial. …
Congratulations to Dr. Yuzhe Zhang and Dr. Zhe Liu!
We are thrilled to congratulate Yuzhe Zhang and Zhe Liu on successfully defending their Ph.D. theses! During their time in the Yang Group, Yuzhe and Zhe made significant contributions to the development of the CNEO …
Yang Receives Sloan Fellowship and ACS COMP OpenEye Award
We are happy to share that Yang has received a 2026 Sloan Research Fellowship and the ACS COMP OpenEye Cadence Molecular Sciences Outstanding Junior Faculty Award in Computational Chemistry. These recognitions would not have been …
Our CNEO Perspective Published: Seven Years of Progress and Future Directions
We are happy to share that our Perspective article, “The constrained nuclear–electronic orbital (CNEO) framework for nuclear quantum effects in quantum chemistry and molecular simulations,” has been published in APL Computational Physics. This Perspective reviews …
Our Group Participates in ACS Spring 2026 Meeting
Members of our group participated in the ACS Spring 2026 Meeting in Atlanta, Georgia. Haoran Chen, Yiwen Wang, Zehua Chen, and Yang Yang each gave oral presentations on recent research from our group, and Lin …
Two New CNEO Landmark Papers from Our Group in JCTC
Today marks the official issue publication of two additional landmark papers from our group in Journal of Chemical Theory and Computation. Constrained Nuclear-Electronic Orbital Theory for Quantum Computation — led by Hirschfelder postdoc Tanner Culpitt …
Celebrating Summer and Science by Lake Mendota
Nothing says summer in Madison like an afternoon at the Terrace! On the afternoon of July 25, our group, along with some students from the Theoretical Chemistry Institute, spent a relaxing and fun time at …
New Publication: Reaction Rate Calculations with Quantum Nuclear Delocalization Effects Incorporated via the CNEO Framework
We are excited to share our latest research, titled Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects, which has just been published in Journal of Chemical Theory and Computation! 🎉 …
Congratulations to Dr. James Langford on Earning His PhD!
James joined our group in Fall 2019 and successfully defended his PhD in June 2024. He deposited his thesis in August. James is the first author of two papers, with one currently under review after …
New Support from NSF: CNEO Integration into Leading Computation Packages
We are excited to share that our group is supported by the NSF (OAC and CHE divisions) to integrate our Constrained Nuclear-Electronic Orbital (CNEO) framework into some of the most widely used quantum chemistry and …