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.
News
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Raising the Bar for Computer Simulations
Publications
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February 14, 2025
MBX v1.2: Accelerating data-driven many-body molecular dynamics simulations appears
in the Journal of
Chemical Theory and
Computation.
October 4, 2024
Francesco is elected Fellow of the American Physical Society in recognition of his work on data-driven many-body potentials for aqueous systems.
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 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".
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).
March 19, 2025
Richa is awarded the Distinguished Graduate Student Fellowship for her research on surface spectroscopy.
June 6, 2025
Thermodynamics of alkali metal ion uptake from aqueous solution in MOF-808 is published in Chemical Science.
June 10, 2025
Toward chemical accuracy in biomolecular simulations through data-driven many-body potentials: I. Polyalanine in the gas phase is published in The Journal of Chemical Theory and Computation.
July 5, 2025
Permutationally invariant Fourier series for accurate and robust data-driven many-body potentials is published in the Journal of Chemical Theory and Computation.
February 22, 2025
Our article Constraints on the location of the liquid–liquid critical point in water is featured by Phys.org and UC San Diego Today.
June 20, 2025
Molecular insights into the influence of ions on the water structure. II. Halide ions in solution is published in The Journal of Physical Chemistry B.
