Our latest work on electron transfer across MgO-water interfaces is now in J. Am. Chem. Soc.! Kudos to Clarissa Ding who did an outstanding job bringing AIMD and Marcus theory together! CSI CCSC Princeton Chemistry pubs.acs.org/doi/full/10.10…

Congratulations to Princeton Chemistry's Roberto Car and CSI CCSC, one of the recipients of these advancements grants, announced today. Well done, Roberto!

We had a wonderful "Deep Modeling for Molecular Simulation" workshop last week. You can watch the recordings here youtube.com/playlist?list=… and see the tutorials about deepmd-kit on GitHub github.com/CSIprinceton/w… . Thanks CSI CCSC Yifan Li 李一帆 DeepModeling Princeton Chemistry

By combining artificial intelligence and quantum mechanics, Princeton researchers have simulated ice formation with unprecedented accuracy. Princeton University DOE Office of Science Pablo Piaggi @ePrinceton Jack Weis research.princeton.edu/news/simulatio…

Our paper on ice nucleation using first principles MD simulations driven by an ML model just appeared online in PNAS. 300,000 atoms with ab initio accuracy! Thanks Swiss National Science Foundation DOE Office of Science CSI CCSC DeepModeling PLUMED for making this possible. pnas.org/doi/full/10.10…

MIT Technology Review MIT Technology Review just published a very nice article on our recent PNAS paper. Thanks! You can read it using the link below technologyreview.com/2022/08/11/105…

I enjoyed very much this conversation with Eliane Eisenring from @Trivadis. We talked about ML in molecular simulation and our recent PNASNews article on ice nucleation. This is work at Princeton Chemistry Princeton University made possible by a Swiss National Science Foundation fellowship and a grant from DOE Office of Science

Really happy to share the capstone work from my time at Princeton. We used ML potentials to show first principles-level evidence for supercooled water's liquid-liquid transition. journals.aps.org/prl/abstract/1…

The registration is now open for our workshop “Deep Modeling for Molecular Simulation” on July 11-14 at Princeton University. Top-notch speakers such as Tuckerman Group, Minerals Cloud, Omar Valsson, and many others. Hands-on sessions with state-of-the-art methods. More info 👇

Check out our new preprint about ice polymorphs and water's liquid-liquid transition (LLT)! arxiv.org/abs/2302.08540 Work done in collaboration with Thomas E. Gartner III, Car CSI CCSC, and Debenedetti Princeton University Princeton Chemistry. Read about its significance below 👇

Applications are open for the CECAM PLUMED Flagship School in Lausanne, July 3-6 2023. More details about how to put an application together 👇 github.com/plumed/cecam20…

Our latest work characterizing hole defect states at Zn-doped hematite/water interfaces is out now in ACS Catalysis. Thanks to Clarissa Ding and Annabella Selloni CSI CCSC Princeton Chemistry for more insights and teamwork on oxide/water interfaces! pubs.acs.org/doi/10.1021/ac…

Our cover art in ACS Polymers Au related to sequence patterning effects for single-chain nanoparticles. Although not a conscious thought during design, we love how the tone turned out with the journal's color scheme #MyACSCover article here: pubs.acs.org/doi/full/10.10…

New preprint on arXiv. Using molecular dynamics we find critical behavior in a system of chiral molecules. We believe this symmetry-breaking transition could provide an alternative explanation for the origin of biological homochirality. See arxiv.org/abs/2306.06746

Congratulations to Hong-Zhou Ye and Lune Maillard for winner the best poster prizes at the "Deep Modelling for Molecular Simulation 2023" workshop!

The work at CSI CCSC by Chunyi Zhang, Shuwen Yue, Thanos Panagiotopoulos, Michael Klein, and Xifan Wu on the dielectric permittivity of salt water was accepted to Physical Review Letters ! You can read the highlight on the Science magazine here: science.org/content/articl…

New paper! With Pablo Piaggi, we continue our investigation of water's metastable phase behavior using neural network potentials. We explore the melting curves of ice polymorphs and examine their relationship to water's liquid-liquid transition pubs.aip.org/aip/jcp/articl…

Our CSI CCSC work on the origins of the dielectric decrement in salt water, led by the amazing Chunyi Zhang, now out in Physical Review Letters!

See below an excellent opportunity to work with me and other researchers at NanoGUNE in a vibrant and international environment in the beautiful city of Donostia-San Sebastián. Contact me if you are interested in applying. The topic will be ML applied to molecular simulation.

Registration has been extended until tomorrow, May 3rd! Come join us at Princeton this summer for talks and hands-on-sessions relating to ML-potentials, enhanced sampling and more!