CSI CCSC

Chemistry in Solution and at Interfaces: A Computational Chemical Science Center funded by the DOE

[CSI CCSC @CcscCsi]

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!

[Princeton Chemistry @PrincetonChem]

Roberto Car’s CSI to host an open workshop for PhD students/postdocs, ���Deep Modeling for Molecular Simulation,” June 25-28 @PrincetonChem. Lectures a.m., hands-on sessions p.m. All welcome.

Register here by April 30: https://t.co/IFJv0OMyMs

More info: https://t.co/Z1zYcZVkCK

[Pablo Piaggi @PiaggiPablo]

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.

[Shuwen Yue @ShuwenYue]

Our @CcscCsi work on the origins of the dielectric decrement in salt water, led by the amazing Chunyi Zhang, now out in @PhysRevLett!

[Thomas E. Gartner III @tgartner_3]

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 https://t.co/ID4Q6l1TUg

[CSI CCSC @CcscCsi]

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: https://t.co/fce14xOs4k

[CSI CCSC @CcscCsi]

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

[Pablo Piaggi @PiaggiPablo]

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 https://t.co/Xu1J6uv1Qh

[Michael Webb @xmwebb]

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: https://t.co/zOFQZMqd4w

[Zachary Goldsmith @zkgoldsmith]

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!
https://t.co/9421o094Qx

[PLUMED @plumed_org]

Applications are open for the @cecamEvents PLUMED Flagship School in Lausanne, July 3-6 2023. More details about how to put an application together 👇 https://t.co/eqZhp3DnWf

[Pablo Piaggi @PiaggiPablo]

Check out our new preprint about ice polymorphs and water's liquid-liquid transition (LLT)! https://t.co/vSnELLZFlZ Work done in collaboration with @tgartner_3, Car @CcscCsi, and Debenedetti @Princeton @PrincetonChem. Read about its significance below 👇

[Pablo Piaggi @PiaggiPablo]

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 👇

[Zachary Goldsmith @zkgoldsmith]

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
https://t.co/adQIiDdf8e

[Thomas E. Gartner III @tgartner_3]

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. https://t.co/a5QPRy4iH3

[Pablo Piaggi @PiaggiPablo]

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

[Pablo Piaggi @PiaggiPablo]

MIT Technology Review @techreview just published a very nice article on our recent PNAS paper. Thanks! You can read it using the link below https://t.co/5bS0yMF53j

[Princeton University Research @princetonideas]

By combining artificial intelligence and quantum mechanics, Princeton researchers have simulated ice formation with unprecedented accuracy. @Princeton @doescience @PiaggiPablo @ePrinceton @JackWeis18 https://t.co/4nJXg4d2ai

[Pablo Piaggi @PiaggiPablo]

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. https://t.co/npZj0GTBiN

[Pablo Piaggi @PiaggiPablo]

We had a wonderful "Deep Modeling for Molecular Simulation" workshop last week. You can watch the recordings here https://t.co/PFBlvTQ0T9 and see the tutorials about deepmd-kit on GitHub https://t.co/sMBUY0zqq1 . Thanks @CcscCsi @YifanLi35738914 @DeepModeling @PrincetonChem

[Princeton Chemistry @PrincetonChem]

Congratulations to @PrincetonChem's Roberto Car and @CcscCsi, one of the recipients of these advancements grants, announced today. Well done, Roberto!