We perform research in theoretical chemistry, specifically classical and quantum statistical mechanics, mathematical approaches, and machine learning methods applied to condensed phases.https://bsky.app/profile/grouptuckerman.bsky.socialhttps://bsky.app/profile/grouptuckerman.bsky.social/post/3mlte6tngrs2mNYU's Quantum Institute (NYUQI) is announcing a new postdoctoral program. Check out the program description: https://www.nyu.edu/about/news-publications/news/2026/may/nyu-s-quantum-institute--ibm-team-up-for-postdoctoral-research-p.html, and apply here: apply.interfolio.com/18609714 May 2026 17:36 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3mlte6tngrs2mhttps://bsky.app/profile/grouptuckerman.bsky.social/post/3mhyjfawgwk2vThe deadline to nominate someone for the Michele Parrinello award is coming up. Learn more here: brnw.ch/21wXioZ26 Mar 2026 21:12 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3mhyjfawgwk2vhttps://bsky.app/profile/grouptuckerman.bsky.social/post/3mhxr2sm3zs2vOur paper on our molecular crystal toolkit and what it can do is now online! https://pubs.acs.org/doi/10.1021/acs.jcim.5c0286826 Mar 2026 13:56 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3mhxr2sm3zs2vhttps://bsky.app/profile/grouptuckerman.bsky.social/post/3mbp5efpojs2f05 Jan 2026 19:11 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3mbp5efpojs2fhttps://bsky.app/profile/grouptuckerman.bsky.social/post/3mbp5dtyk3s2fOur new paper on proton and proton-electron transport in structured organic electrolytes just appeared in PNAS. Fantastic collaboration between theory and experiment in our EFRC with simulations driven by ML: https://www.pnas.org/doi/10.1073/pnas.253036712205 Jan 2026 19:11 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3mbp5dtyk3s2fhttps://bsky.app/profile/grouptuckerman.bsky.social/post/3m2aip4mn6s2mAt the ribbon cutting ceremony for the new Torch HPC platform at NYU: 38k CPUs, 504 GPUs, and efficient.02 Oct 2025 21:28 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3m2aip4mn6s2mhttps://bsky.app/profile/grouptuckerman.bsky.social/post/3m2aio7z4cs2mThe "authors club" at the Varenna@40 meeting in Rome last week.02 Oct 2025 21:27 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3m2aio7z4cs2mhttps://bsky.app/profile/grouptuckerman.bsky.social/post/3lvvwbcugg22uWe were pleased to contribute to the special issue celebrating the 70th birthday of my colleague Zlatko Bacic. Our contribution focuses on generalizing ring-polymer contraction to open chains and staging transformations: https://www.tandfonline.com/doi/full/10.1080/00268976.2025.253467408 Aug 2025 18:51 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3lvvwbcugg22uhttps://bsky.app/profile/grouptuckerman.bsky.social/post/3lvvvww5hc22uOur new paper in Comms Chem paper explores how small modifications in drug molecules affect properties that influence their efficacy and the role molecular simulation can play in elucidating these effects: rdcu.be/eznSi https://rdcu.be/eznSi08 Aug 2025 18:45 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3lvvvww5hc22uhttps://bsky.app/profile/grouptuckerman.bsky.social/post/3lurhzzvgn224In 2023, we published this article on our ufedmm branch of openMM implementing enhanced sampling techniques: https://onlinelibrary.wiley.com/doi/full/10.1002/jcc.27182 . We are now organizing a tutorial for late August on how to use these tools. If you're interested, please apply here: https://forms.gle/NyUUJYJVbWu6u9sC725 Jul 2025 07:00 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3lurhzzvgn224https://bsky.app/profile/grouptuckerman.bsky.social/post/3lu74zck2cs2hIt's always a pleasure to be back at NYU Shanghai and to see great colleagues and friends again. This summer was a school we taught on AI for molecular science, which was attended by undergraduates and graduate students alike. Thanks to all for organizing and participating!17 Jul 2025 23:55 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3lu74zck2cs2hhttps://bsky.app/profile/grouptuckerman.bsky.social/post/3lqzcntr4uc2lNadya Mason, dean of the Pritzker School of Engineering at U. Chicago gave a terrific interview with Physics World Weekly on research at the PME. The podcast also has an interview with Jeffrey Spangenberger at ANL on battery recycling. Great listening: https://podcasts.apple.com/us/podcast/molecular-engineering-and-battery-recycling/id1400686733?i=100070683670507 Jun 2025 12:04 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3lqzcntr4uc2lhttps://bsky.app/profile/grouptuckerman.bsky.social/post/3lqxx66qlc22rOur paper combining d-AFED/TAMD with REST2 is now out. This gives us a way to handle both energetic and entropic barriers on the energy landscapes of complex systems. https://pubs.acs.org/doi/10.1021/acs.jctc.5c0071706 Jun 2025 23:06 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3lqxx66qlc22rhttps://bsky.app/profile/grouptuckerman.bsky.social/post/3lqpytzg7qk2wCongratulations to Giulia Galli on winning the 2025 Berni Alder Prize from CECAM!03 Jun 2025 19:15 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3lqpytzg7qk2whttps://bsky.app/profile/grouptuckerman.bsky.social/post/3lqn6zxh2ss2jOur paper on the use of enhanced sampling to compare different RNA force fields, including HB-CUFIX, is now available. Kudos to Akshaya on the great work. https://pubs.aip.org/aip/jcp/article/162/20/200901/3347562/HB-CUFIX-Force-field-for-accurate-RNA-simulations02 Jun 2025 16:28 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3lqn6zxh2ss2jhttps://bsky.app/profile/grouptuckerman.bsky.social/post/3lonrxyni322yFor any who are interested in working on machine-learning driven simulations of battery electrolyes using path-integral techniques, I am opening a new postdoctoral position in my group. The Interfolio application site is here: apply.interfolio.com/167480 https://apply.interfolio.com/16748008 May 2025 11:16 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3lonrxyni322yhttps://bsky.app/profile/grouptuckerman.bsky.social/post/3llz4vclnac2iVery glad to see this symposium being held in honor of John Perdew at Temple University in Phila.04 Apr 2025 19:15 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3llz4vclnac2ihttps://bsky.app/profile/grouptuckerman.bsky.social/post/3llz4h7mv2k2iOur paper in Applied Physics Reviews on ML versus MM force fields is now out. Kudos to Yuanqing for spearheading the effort to produce this. The link is here: https://pubs.aip.org/aip/apr/article/12/2/021304/3342041/On-the-design-space-between-molecular-mechanics04 Apr 2025 19:07 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3llz4h7mv2k2ihttps://bsky.app/profile/grouptuckerman.bsky.social/post/3lkau4hj4cc2sFor anyone interested in an AI hackathon related to the prediction of the spatial distribution of biological cell types in a tissue slice using routine H&E slides. https://www.elucidata.io/elhackathon-2025?utm_source=post5_elucidata&utm_medium=linkedin_hackathon&utm_campaign=announce_hackathon13 Mar 2025 10:09 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3lkau4hj4cc2shttps://bsky.app/profile/grouptuckerman.bsky.social/post/3ljrz3zodqk2rPreparing to attend and speak at the RARE meeting in Khajuraho next week. https://sites.google.com/view/rare2025/home07 Mar 2025 12:28 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3ljrz3zodqk2rhttps://bsky.app/profile/grouptuckerman.bsky.social/post/3lg7u4q3e5k2xAs a first post, I just began reading David Limmer's new book on Statistical Mechanics and Stochastic Thermodynamics. I highly recommend it. His explanations are incredibly clear without being overly detailed.21 Jan 2025 02:56 +0000at://did:plc:ksdpwdlef3d4n6za6bp5zz63/app.bsky.feed.post/3lg7u4q3e5k2x