Paesani Research Group

Laboratory for Theoretical and Computational Chemistry at UC San Diego  

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

© Paesani Research Group. All rights reserved.

Raising the Bar for Computer Simulations

Publications

Highlights

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.

March 19, 2025

Richa is awarded the Distinguished Graduate Student Fellowship for her research on surface spectroscopy.

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.

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.