Interested in research this summer with a $6,000 stipend? UW-Madison Chemistry and Chemical & Biological Engineering Research Experience for Undergrads (REU) program is now accepting applications. Apply by Feb. 15. Non-UW-Madison students are eligible. loom.ly/7Nq4Xxc

Yang Group

Thanks to Yang Yang for visiting our campus today and sharing his exciting research on quantum chemistry. #wsuchemistry #pchem

Get ready to celebrate the illustrious career of our very own Professor Ned Sibert! Join us for his retirement seminar on Tuesday, April 18th at 11am in Learning Studio 1435, Chemistry North Tower. UW-Madison Chemistry

Congratulations to Yunrui Qiu from Xuhui Huang & Yuzhe Zhang from the Yang Group for winning the JPC Runner-Up Best Talk Award & JCTC Runner-Up Best Poster Award at the 53rd Midwest Theoretical Chemistry Conference at Purdue, respectively! Well done, TCI graduate students!

TCI is thrilled to announce that it will be hosting the 54th Midwest Theoretical Chemistry Conference (MWTCC) in 2024! After 12 years, we are delighted to welcome back MWTCC to Madison next year! UW-Madison Chemistry

Challenging proton transfer modes now can be more easily described with our CNEO methods. 🙂Check out our most recent publication in The Journal of Chemical Physics pubs.aip.org/aip/jcp/articl…

Can we use classical molecular dynamics to simulate vibrational excited state absorptions? Our recent paper in The Journal of Physical Chemistry A gives a solution using excited state CMES. More excited state theory development will follow in the future. 🙂pubs.acs.org/doi/10.1021/ac…

TCI is thrilled to announce the 54th Midwest Theoretical Chemistry Conference (MWTCC), scheduled for May 30th to June 1st, 2024! Yang Group is our organizing committee chair. Join us for this exciting event! Abstract submission and registration are at mwtcc54.chem.wisc.edu

Spectroscopic Quantification of the Inverted Singlet–Triplet Gap in Pentaazaphenalene | Journal of the American Chemical Society UW–Madison UW-Madison Chemistry #Spectroscopy #Quantification #Inverted #Singlet #Triplet #Gap pubs.acs.org/doi/10.1021/ja…

The 54th MWTCC has concluded! Incredible 2-day event with ~150 participants, 74 posters, and 33 talks. Huge thanks to the organizing committee led by Yang Group! Special shoutout to Kayla for the admin support! Safe travels, and see you at the 55th MWTCC waynestatechem!

Congratulations to the winners of the Best Student Talk Award at the 54th MWTCC: Hong Ha Nguyen, IIT (sponsored by The Journal of Physical Chemistry) Karthik Gururangan Karthik Gururangan, MSU (sponsored by JCIM & JCTC Journals) James Serna, OSU(sponsored by TCI) Yifan Li Yifan Li 李一帆, Princeton (sponsored by TCI)

Congratulations to the winners of the Best Student Poster Award at the 54th MWTCC! 🎉 🏆 Jordan Boysen, UW-Madison Chemistry 🏆 Ar Fonlon, OSU Ohio State Chemistry and Biochemistry (Sponsored by JCIM & JCTC Journals) 🏅 Ming Wen, U. Michigan Michigan Chemistry 🏅 Minwei Che, Indiana University Chemistry Department (Sponsored by The Journal of Physical Chemistry)

Congratulations to our group member Yiwen Wang for being selected as a 2024-2025 MolSSI Software Fellow! And thank you to MolSSI!

Incorporating quantum nuclear delocalization via the CNEO-QM/MM framework reveals significant differences in hydrogen bond geometries and dynamics compared to conventional QM/MM. Yang Group TCI UW-Madison Learn more 👇 aippub.org/3OqPznY

Excited to share our latest publication: pubs.acs.org/doi/full/10.10… Outstanding work by Dr. Zehua Chen Zehua Chen 🎉 This pivotal work lays the foundation for many exciting future applications—stay tuned for what's next! 🚀😇 TCI UW-Madison UW-Madison Chemistry

Thank you John for the kind invitation and it was a great visit to Vanderbilt University!

H-related reaction kinetics made simple and accurate, based on the CNEO-TST theory by Zehua Chen. Now tackling a double-proton transfer reaction. Work by zyz published in JCIM & JCTC Journals: pubs.acs.org/doi/10.1021/ac…

CNEO extended to nonadiabatic dynamics—capturing nuclear quantum delocalization and electronic nonadiabaticity, with essentially the same cost as conventional Ehrenfest dynamics and surface hopping. pubs.acs.org/doi/10.1021/ac…

Zehua Zehua Chen’s Periodic CNEO in CP2K — bringing zero-point energy into periodic systems is no easy feat, and the qualitative differences are striking! pubs.acs.org/doi/full/10.10…