Friday, December 1, 2023 (virtual, in-person)
Jinggang Lan, Simons Postdoctoral Fellow, New York University
Title:  Ab-initio Simulations of Complex Aqueous Systems

Friday, November 3, 2023¬†(virtual, in-person) – “Special” CSI seminar¬†
Linhan Du, Department of Chemical Engineering, Tsinghua University
Title:  Bio-Inspired K to Na Ion Separation and Structural Design

Friday, November 10, 2023 (virtual, in-person)
Dina Kussainova, CSI Graduate Student, Department of Chemical and Biological Engineering, Princeton University
Title:   Reactive Multiphase Equilibria of Molten Alkali Carbonates and Hydroxides using Molecular Simulations and Ab Initio-based Machine Learning Models

Jiayan Xu, Postdoc, Department of Chemistry, Princeton University
Title:  Towards Realistic Modelling in Heterogeneous Catalysis using Machine Learning Potentials

Friday, October 20, 2023 (virtual, in-person)
Yong Wong, CSI Postdoc, Department of Chemistry, Princeton University
Title:  Understanding melting and premelting using GPUMD

Ryan Szukalo, CSI Postdoc, Department of Chemistry, Princeton University
Title:   Transferable Bottom-Up Coarse-Grained Potentials


More seminar dates will be forthcoming!



October 2-3, 2023

2023 CSI Center Scientific Advisory Board  Meeting, Princeton University, Princeton, NJ


CSI Workshop: Deep Modeling for Molecular Simulation 2023

Our first in-person workshop ‚ÄúDeep Modeling for Molecular Simulation 2023‚ÄĚ, July 11 ‚Äď 14, 2023 was a success!

We appreciate our invited speakers, David Ceperley (University of Illinois), Robert DiStastio (Cornell University), Mark Tuckerman (New York University), Renata Wentzcovitch (Columbia University), Omar Valsson (University of North Texas), David Vanderbilt (Rutgers University), Xifan Wu (Temple University), Linfeng Zhang (AI for Science Institute, Beijing), and Roberto Car (Princeton), who took time out of their busy schedules to present their scientific lectures.  During the four days, we will have lectures in the mornings and hands-on sessions in the afternoons.

We had more than 80 participants apply and 40 participants were selected.  Participants registered from Russia, Taiwan, India, China, Nigeria, Hungary, Germany, France, Italy, Sri Lanka, and the United States.  We thank all of the participants who were excited to hear the lectures, participate in the hands-on tutorial sessions and the poster session make our first in-person workshop successful!  Congratulations to our 2 winners for the best posters, Lune Maillard (Sorbonne Université) and Hong-Zhou Ye (Columbia University)!

See the program here.

Special thanks to our tutors and organizers for their dedication in organizing this workshop. 

Organizers: Roberto Car, Pablo Piaggi, and Clarice Gethers-Mubarak (Princeton University)

Tutorial preparation and tutoring: Abhinav Raman, Chunyi Zhang, Iman Ahmadabadi, Jiayan Xu, Pablo Piaggi, Pinchen Xie, Ruiqi Gao, Taehun Lee, Yifan Li and Zachary Goldsmith

Virtual machine software setup: Yifan Li

Conference & Events: Emily Crosby (Princeton University)

Research Computing Cloud Architect: Irene Kopaliani (Princeton Research Computing)

Chemistry Department IT: Doug Russo and William Brown (Workshop website)

Hosts: Pablo Piaggi, Chunyi Zhang and Zachary Goldsmith (Princeton University, CSI center)


2023 CSI Center Summer Internship

Program description

This program is offered to 3 undergraduates of underrepresented institutions interested in hands-on mentored research experience through the summer months. The proposed research project aimed to illustrate recent advances in the application of machine learning to molecular dynamics simulations based on quantum-mechanical electronic structure theory. The students will apply these techniques to gain insight into materials, such as graphene and aluminum.

Students will have contact and guidance from the Director, postdocs and graduate students and participate in the center‚Äôs Workshop “Deep Modeling for Molecular Simulation 2023” in July.¬†In addition to gaining valuable experience in research, the students will experience campus life with other students, various entertainment, sporting events and historic sightings.

Welcome to our 2023 summer interns Gabriel Diaz-Espinoza (The City College of New York), Katrina Mejia (Rutgers-Newark) and Yusef Wray (Macaulay Honors College at Hunter College, City University of New York)!


January 10th, 2023 

CSI Kickoff Meeting, Princeton University, Princeton, NJ




Congratulations to Pablo Piaggi, CSI Postdoc (Princeton University), on accepting an Ikerbasque Research Fellow  position at the NanoGUNE in Donostia-San Sebastian, Spain, starting in February 2024.

We welcome new CSI Postdoc, Yizhi Song (Temple University) to the CSI center!

Congratulations to Fujie Tang, CSI Postdoc (Temple University), on accepting an Assistant Professor position at Xiamen University, starting in January 2024.

We welcome new CSI Postdocs, Ryan Szukalo and Yong Wang (Princeton University) to the CSI center!

Congratulations to Zachary Goldsmith, CSI Postdoc (Princeton University), who has accepted an Associate Research Scientist position at Columbia University, beginning mid-August 2023.  Zach will be appointed under Rich Friesner and work with the Columbia Center for Computational Electrochemistry.

Welcome to our 2023 summer interns, Gabriel Diaz-Espinoza, Katrina Mejia, and Yusef Wray! The students will be learning computers and simulations and mentored by CSI Postdocs and Graduate students.

Congratulations to Maria Muniz and Zhutian (Clarissa) Ding, CSI Graduate Students (Princeton University), who successfully gave their PhD defense talks in May 2023!   Maria will be joining the McKinsey & Company as an Associate in June 2023. Clarissa has accepted a position at Morgan Stanley, Quantitative Strategies starting in June 2023.

A CSI paper was published in the Nature Communications! This work is a collaboration of CSI PIs Xifan Wu and Athanassios Panagiotopoulos groups. Click here for the link to the Nature Portfolio Communities web page. The article elaborates on Water-structure modifications in salt solutions that are largely confined to ionic first solvation shells written by CSI Postdoc Chunyi Zhang. Related information can be found in the paper ‚ÄúDissolving salt is not equivalent to applying a pressure on water‚ÄĚ listed on the publications listing.

Congratulations to Roberto Car, CSI Director, who has been named a ‚Äú2021 Lifetime Fellow‚ÄĚ by the American Association for the Advancement of American (AAAS), the world‚Äôs largest general scientific and publisher of the Science family of journals.

Congratulations to Thomas E. Gartner, CSI Postdoc (Princeton University), on accepting an Assistant Professor position in the School of Chemical & Biomolecular Engineering at the Georgia Institute of Technology, starting January 2022.

Congratulations to Pablo Piaggi, CSI Postdoc, the recipient of the 2021 IBM Prize for the best PhD thesis at the Swiss Federal Institute of Technology of Lausanne. The Prize is very competitive: there is only one winner per year over all the disciplines. Pablo‚Äôs thesis, under the direction of Professor Parrinello, was titled ‚ÄúEntropy as a tool for crystal discovery‚ÄĚ.

Congratulations to Marcos F. Calegari Andrade, CSI Graduate Student (Princeton University), who successfully gave his PhD defense talk on “Deep Neural Network Simulations of Bulk and Interfacial Systems‚ÄĚ, September¬†20, 2021. Marcos will be starting a Postdoc position at Livermore National Laboratory, Livermore, CA in November 2021.

Congratulations to Shuwen Yue, CSI Graduate Student (Princeton University), who successfully gave her PhD defense talk on “Thermodynamic and transport properties of molecular fluids: From empirical force fields to machine-learning models”, August 30, 2021. Shuwen will be a Postdoc at MIT in the Department of Chemical Engineering, working in the group of Prof. Heather Kulik starting October 1st, 2021.

Congratulations to Lesheng Li, CSI Postdoc (Princeton University), on accepting an R&D Principal Engineer position at Taiwan Semiconductor Manufacturing Company, California, in early July 2021.

Congratulations to Roberto Car, CSI Director, on receiving the 2021 Benjamin Franklin Medal in Chemistry.  Roberto is receiving this award in tandem with long-time collaborator and CSI Scientific Advisory Board (SAB) member Dr. Michele Parrinello for their invention of the Car-Parrinello method, which maps the interactions of large numbers of atoms in motion.

Congratulations to Marcos Calegari Andrade, CSI Graduate student, advised by Annabella Selloni and Roberto Car, on receiving the Chemical Computing Group (CCG) Excellence Award from the American Chemical Society spring (21).

Congratulations to Patricia Vindel Zandbergen, CSI Postdoc, advised by Neepa Maitra, on receiving a Molecular Sciences Software Institute (MolSSI) Seed Software Fellowship.

Congratulations to Sebastian Dick, CSI Graduate student, advised by Marivi Fernández-Serra, on receiving the President’s Award of Stony Brook University to Distinguished Doctoral Students.

2021 INCITE Award

‚ÄúMillion atom chemical dynamics at heterogeneous aqueous interfaces‚ÄĚ was submitted to the INCITE program by Roberto Car, Athanassios Z. Panagiotopoulos, Annabella Selloni (Princeton University) `and Lin Lin (UC Berkeley).

Roberto Car will direct the INCITE project CHP115 that will be conducted by members of the Computational Chemical Center “Chemistry in Solution and at Interfaces”, in collaboration with members of the group of Prof. Lin (UC Berkeley). The project will consist of simulation studies of mass/charge transfer processes at a prototypical metal-oxide interface with aqueous solutions of variable pH. Simulation studies will use the following codes: DeePMD-kit, LAMMPS, PWDFT, and Quantum Espresso.

2020 ACM Gordon Bell Prize Awarded to Team for Machine Learning Method that Achieves Record Molecular Dynamics Simulation

ACM, the Association for Computing Machinery, named a nine-member team, drawn from Chinese and American institutions, recipients of the 2020 ACM Gordon Bell Prize for their project, ‚ÄúPushing the limit of molecular dynamics with¬†ab initio¬†accuracy to 100 million atoms with machine learning.‚ÄĚ

Winning team members include Weile Jia, University of California, Berkeley; Han Wang, Institute of Applied Physics and Computational Mathematics (Beijing, China); Mohan Chen, Peking University; Denghui Lu, Peking University; Lin Lin, University of California, Berkeley and Lawrence Berkeley National Laboratory; Roberto Car, Princeton University; Weinan E, Princeton University; and Linfeng Zhang, Princeton University.