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
Highlights
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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 11, 2024
Saswata receives the Wiley Computers in Chemistry Outstanding Postdoc Award from the ACS Division of Computer in Chemistry.
February 10, 2025
Saswata will join Kansas State University as an Assistant Professor in the Department of Chemistry this July.
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.
September 3, 2025
Computational analysis of threonine ladders on distinct β-solenoid scaffolds, with implications for the design of novel antifreeze proteins is published in The Journal of Physical Chemistry B.
August 15, 2025
Ruihan successfully defends her thesis.
October 5-7, 2025
Ethan wins the Journal of Physical Chemistry A/B/C/Letters poster award at SMLQC 2025.
November 10, 2025
Reactivity of nanoconfined water is modulated by the properties of confining materials is published in The Journal of Physical Chemistry Letters.
October 19, 2025
Toward chemical accuracy in biomolecular simulations through data-driven many-body potentials: II. Polyalanine in water is published in the Journal of Chemical Theory and Computation.
December 30, 2025
Carbon polarization and carbon nanotube stacking impacts the behavior of water in nanoconfinement is published in ACS Nano.
November 12-19, 2025
Our first MBX video tutorials are posted on YouTube.
December 9, 2025
Holiday dinner.
January 5, 2026
Zitong joins our group as a Ph.D. student.
