Our next Hirschfelder Visitor is Prof. Nandini Ananth from CornellChemistry hosted by Micheline Soley. She will speak about modern semiclassical theory at 11 am, Oct 8 (tomorrow)! List of past TCI Hirschfelder Visitors: tci.chem.wisc.edu/hirschfelder-v…

Join us at Freie Universität as Post-Doc in molecular simulation of chemical reactions. Dive into rare events, machine-learned force fields & dynamical reweighting. 4 years, 100% TV-L. More details: bcp.fu-berlin.de/en/chemie/chem… #CompChem #machinelearning #postdoc

Our next Physical Chemistry seminar from Prof. Haobin Wang from University of Colorado Denver hosted by Micheline Soley. He will speak about the Multilayer Multiconfiguration Time-Dependent Hartree Theory at 11 am, Oct 22 (tomorrow)! tci.chem.wisc.edu/2024/10/21/phy…

Our next Hirschfelder Visitor is Prof. Greg Bowman Greg Bowman from Penn hosted by Xuhui Huang Xuhui Huang. He will speak about cryptic pockets and allostery at 11 am, Nov 12, Tue! List of past TCI Hirschfelder Visitors: tci.chem.wisc.edu/hirschfelder-v…

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

Yijing was my faculty mentor at HKUST -a brilliant mind in open system quantum dynamics and one of the most rigorous theoretical chemists I’ve ever met! Grateful to The Journal of Chemical Physics for this special issue in his honor-proud to be a guest editor. Please consider submitting your work!

Exciting news! Our TS-DAR method is now published in Nature Communications! 🎉 TS-DAR identifies transition states across multiple free energy barriers in biomolecular dynamics—all at once! Paper: nature.com/articles/s4146… Code and tutorials: github.com/xuhuihuang/ts-…

Inspired by Trustworthy AI, TS-DAR detects transition states as Out-of-Distribution data in the hyperspherical latent space!

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

Prof. Zhiyue Lu from UNC-Chapel Hill Chemistry visited us yesterday and delivered a fascinating P-Chem seminar on non-equilibrium thermodynamics hosted by Xuhui Huang!

The Hirschfelder visitor, Prof. Christine Isborn UC Merced Chemistry delivered an insightful seminar today on simulations of linear and nonlinear optical spectra. Hosted by Yang Yang Yang Group. List of past TCI Hirschfelder Visitors: tci.chem.wisc.edu/hirschfelder-v…

Join us for the final Hirschfelder Visitor talk of the year by Prof. David Limmer from UC Berkeley, hosted by Arun Yethiraj & Reid Van Lehn. He’ll discuss chemical reactivity in atmospheric aerosols on Apr 8 at 11am. More on past Hirschfelder Visitors: tci.chem.wisc.edu/hirschfelder-v…

We developed an unsupervised ML model PNASNews to relate structure of supercooled liquid to its long-term dynamics. It uncovers a a surprising role of medium- & long-range structure on long-time behavior. First collab with Arun, led by Yunrui Qiu pnas.org/doi/10.1073/pn…

Prof. Xiang Sun Xiang Sun from NYU Shanghai NYU Chemistry visited us last week and delivered a well-attended TCI seminar on photoinduced charge and energy transfer hosted by Xuhui Huang! tci.chem.wisc.edu/2025/04/15/tci…

Join us for a TCI seminar with Ramon Miranda-Quintana from University of Florida hosted by Xuhui Huang! He’ll share insights on unsupervised learning in molecular simulations. 📅 May 6 | 🕚 11 AM | 1315 Seminar Hall UW-Madison Chemistry tci.chem.wisc.edu/2025/04/28/tci…

Dong Wang UC San Diego Skaggs School of Pharmacy and our group UW-Madison Chemistry used time-resolved X-ray and metadynamics simulations to uncover how 8-oxoguanine (8OG) flips conformation to help RNA Pol II bypass oxidative DNA damage. J. Am. Chem. Soc. TCI UW-Madison pubs.acs.org/doi/full/10.10…

Big congratulations to Bojun Liu from our group on winning the APL Computational Physics Best Poster Award at #MWTCC55! Great job, Bojun! UW-Madison Chemistry TCI UW-Madison

📢Xuhui Huang and colleagues present MEMnets, combining statistical mechanics theory with DL to find the slowest collective variables for biomolecular dynamics. UW-Madison Chemistry, datascience@uw, TCI UW-Madison, UW-Madison L&S nature.com/articles/s4358… 🔓rdcu.be/eqnCf

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…