TCI UW-Madison
@TCI_UW_Madison
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Theoretical Chemistry Institute (TCI) at the Department of Chemistry, University of Wisconsin-Madison. @UWMadisonChem
Madison, WI
Joined April 2022
H-related reaction kinetics made simple and accurate, based on the CNEO-TST theory by @chenzehua42. Now tackling a double-proton transfer reaction. Work by @Yuzhe_Zhang_ published in @JCIM_JCTC: https://t.co/Bvo6rd4JRn
pubs.acs.org
Proton transfer plays a crucial role in various chemical and biological processes, yet accurately and efficiently describing such reactions remains challenging due to nuclear quantum effects (NQEs)....
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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 @YunruiQ
https://t.co/nCLL0qU3BX
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Dong Wang @UCSDPharmacy and our group @UWMadisonChem 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_A_C_S @TCI_UW_Madison
https://t.co/fdFV9RoPLi
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📢@XuhuiHuangChem and colleagues present MEMnets, combining statistical mechanics theory with DL to find the slowest collective variables for biomolecular dynamics. @UWMadisonChem, @datascience_uw, @TCI_UW_Madison, @UWMadisonLS
https://t.co/KsN45AAkXa 🔓 https://t.co/bVQps0tufl
nature.com
Nature Computational Science - This study presents MEMnets, an approach that integrates statistical mechanics with deep learning to identify the slowest collective variables for biomolecular...
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Big congratulations to @BojunLiu0818 from our group on winning the APL Computational Physics Best Poster Award at #MWTCC55! Great job, Bojun! @UWMadisonChem @TCI_UW_Madison
More #MWTCC55 poster winners! Shravan Kumar Sharma (@NotreDame), and Ali Abou Taka (@@SandiaLabs)! Awardees not present: Best poster award: Bojun Liu, (U of Wisconsin-Madison) Honorable Mention: Daniel Santos, (#UMichChem) Congratulations, all! #CompChem
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Join us for a TCI seminar with Ramon Miranda-Quintana from University of Florida hosted by @XuhuiHuangChem! He’ll share insights on unsupervised learning in molecular simulations. 📅 May 6 | 🕚 11 AM | 1315 Seminar Hall @UWMadisonChem
https://t.co/OWcNGX8v1y
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Prof. Xiang Sun @XiangSunLab from @nyushanghai @nyuchemistry visited us last week and delivered a well-attended TCI seminar on photoinduced charge and energy transfer hosted by @XuhuiHuangChem! https://t.co/z6U57gVgKo
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Join us for the final Hirschfelder Visitor talk of the year by Prof. David Limmer from @UCBerkeley, hosted by Arun Yethiraj & @VanLehnGroup. He’ll discuss chemical reactivity in atmospheric aerosols on Apr 8 at 11am. More on past Hirschfelder Visitors: https://t.co/McHnuhqY8n
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The Hirschfelder visitor, Prof. Christine Isborn @UCMChemistry delivered an insightful seminar today on simulations of linear and nonlinear optical spectra. Hosted by Yang Yang @yangtheorychem. List of past TCI Hirschfelder Visitors: https://t.co/McHnuhqY8n
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Prof. Zhiyue Lu from @uncchemistry visited us yesterday and delivered a fascinating P-Chem seminar on non-equilibrium thermodynamics hosted by @XuhuiHuangChem!
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Excited to share our latest publication: https://t.co/OkB0r55lWR Outstanding work by Dr. Zehua Chen @chenzehua42 🎉 This pivotal work lays the foundation for many exciting future applications—stay tuned for what's next! 🚀😇 @TCI_UW_Madison @UWMadisonChem
pubs.acs.org
Hydrogen-atom transfer is crucial in a myriad of chemical and biological processes, yet the accurate and efficient description of hydrogen-atom transfer reactions and kinetic isotope effects remains...
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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 @JChemPhys for this special issue in his honor-proud to be a guest editor. Please consider submitting your work!
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Inspired by Trustworthy AI, TS-DAR detects transition states as Out-of-Distribution data in the hyperspherical latent space!
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Exciting news! Our TS-DAR method is now published in @NatureComms! 🎉 TS-DAR identifies transition states across multiple free energy barriers in biomolecular dynamics—all at once! Paper: https://t.co/TuHeQZBdUa Code and tutorials: https://t.co/lwduYTxqrN
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Incorporating quantum nuclear delocalization via the CNEO-QM/MM framework reveals significant differences in hydrogen bond geometries and dynamics compared to conventional QM/MM. @yangtheorychem @TCI_UW_Madison Learn more 👇 https://t.co/qcjvOVilCA
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Our next Hirschfelder Visitor is Prof. Greg Bowman @drGregBowman from @Penn hosted by Xuhui Huang @XuhuiHuangChem. He will speak about cryptic pockets and allostery at 11 am, Nov 12, Tue! List of past TCI Hirschfelder Visitors: https://t.co/McHnuhrvXV
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Our next Physical Chemistry seminar from Prof. Haobin Wang from University of Colorado Denver hosted by @MichelineSoley. He will speak about the Multilayer Multiconfiguration Time-Dependent Hartree Theory at 11 am, Oct 22 (tomorrow)! https://t.co/AXkYwXywkw
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Join us at @FU_Berlin 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: https://t.co/giGzPwfU8Z
#CompChem #machinelearning #postdoc
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Our next Hirschfelder Visitor is Prof. Nandini Ananth from @CornellChem hosted by @MichelineSoley. She will speak about modern semiclassical theory at 11 am, Oct 8 (tomorrow)! List of past TCI Hirschfelder Visitors: https://t.co/McHnuhrvXV
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