CSI CCSC @CcscCsi
Chemistry in Solution and at Interfaces: A Computational Chemical Science Center funded by the DOE chemlabs.princeton.edu/ccsc/ Princeton, NJ, USA Joined October 2020-
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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!
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!
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.
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.
Our @CcscCsi work on the origins of the dielectric decrement in salt water, led by the amazing Chunyi Zhang, now out in @PhysRevLett!
Our @CcscCsi work on the origins of the dielectric decrement in salt water, led by the amazing Chunyi Zhang, now out in @PhysRevLett!
New paper! With @PiaggiPablo, 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…
The work at @CcscCsi by Chunyi Zhang, @ShuwenYue, Thanos Panagiotopoulos, Michael Klein, and Xifan Wu on the dielectric permittivity of salt water was accepted to @PhysRevLett ! You can read the highlight on the Science magazine here: science.org/content/articl…
Congratulations to Hong-Zhou Ye and Lune Maillard for winner the best poster prizes at the "Deep Modelling for Molecular Simulation 2023" workshop!
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
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…
Our latest work characterizing hole defect states at Zn-doped hematite/water interfaces is out now in @ACSCatalysis. Thanks to @DingClarissa and Annabella Selloni @CcscCsi @PrincetonChem for more insights and teamwork on oxide/water interfaces! pubs.acs.org/doi/10.1021/ac…
Applications are open for the @cecamEvents PLUMED Flagship School in Lausanne, July 3-6 2023. More details about how to put an application together 👇 github.com/plumed/cecam20…
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 @tgartner_3, Car @CcscCsi, and Debenedetti @Princeton @PrincetonChem. Read about its significance below 👇
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 @GroupTuckerman, @MineralsCloud, @OmarValsson, and many others. Hands-on sessions with state-of-the-art methods. More info 👇
Our latest work on electron transfer across MgO-water interfaces is now in @J_A_C_S! Kudos to @DingClarissa who did an outstanding job bringing AIMD and Marcus theory together! @CcscCsi @PrincetonChem pubs.acs.org/doi/full/10.10…
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…
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 @PrincetonChem @Princeton made possible by a @snsf_ch fellowship and a grant from @doescience
MIT Technology Review @techreview 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…
By combining artificial intelligence and quantum mechanics, Princeton researchers have simulated ice formation with unprecedented accuracy. @Princeton @doescience @PiaggiPablo @EPrinceton @JackWeis18 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 @snsf_ch @doescience @CcscCsi @DeepModeling @plumed_org for making this possible. pnas.org/doi/full/10.10…
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 @CcscCsi @YifanLi35738914 @DeepModeling @PrincetonChem
Congratulations to @PrincetonChem's Roberto Car and @CcscCsi, one of the recipients of these advancements grants, announced today. Well done, Roberto!
Congratulations to @PrincetonChem's Roberto Car and @CcscCsi, one of the recipients of these advancements grants, announced today. Well done, Roberto!
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