We are a theoretical chemistry group working at the intersection of quantum chemistry, statistical mechanics, and computer science.
We are interested in developing new methods and software to predict the behavior of complex molecular systems at different length and time scales.
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Raising the Bar for Computer Simulations
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August 1, 2023
MBX: A many-body energy and force calculator for data-driven many-body simulations appears
in the Journal of
Chemical Physics.
October 4, 2024
Francesco is named a Fellow of the American Physical Society in recognition of his work on data-driven many-body potentials for aqueous systems.
December 23, 2023
Francesco's interview on the phase diagram of water simulated with MB-pol is online.
October 5, 2024
Hilliary and Henry are among the winners of the best poster awards at the SoCal TheoChem Symposium.
October 11, 2024
Saswata receives the Wiley Computers in Chemistry Outstanding Postdoc Award from the ACS Division of Computer in Chemistry.
August 16, 2024
Benjamin presents his research on nuclear quantum effects on the solvation structure and infrared spectra of halide ions in water at the Summer Research Conference at UC San Diego.
October 14, 2024
Current status of the MB-pol data-driven many-body potential for predictive simulations of water across different phases is published in the Journal of Chemical Theory and Computation.
August 27-29, 2024
Francesco presents our research on data-driven many-body potentials for aqueous solutions at the CECAM workshop "Machine Learning Potentials: From Interfaces to Solution".
November 27, 2024
Etienne receives the Best Poster Award at the SCS Symposium on AI 2024 "Critical Use of AI in Quantum Chemistry".
October 10-12, 2024
Francesco presents our research on the representation of many-body interactions using machine learning methods at the CECAM workshop "Expanding the Impact of Molecular Simulations by Integrating Machine Learning with Statistical Mechanics".
January 3, 2025
Dissecting the molecular structure of the air/ice interface from quantum simulations of the sum-frequency generation spectrum is published in the Journal of the American Chemical Society.
January 21, 2025
Revealing the water structure at neutral and charged graphene/water interfaces through quantum simulations of sum frequency generation spectra is published in ACS Nano.
February 3, 2025
Constraints on the location of the liquid–liquid critical point in water is published in Nature Physics.
February 10, 2025
Saswata will join Kansas State University as an Assistant Professor in the Department of Chemistry this July.
July 14-18, 2025
Applications are open for the NSF School for Quantum-Mechanical, Data-Driven, and Multi-Scale Simulations (QDMS).