The 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.


© Paesani Research Group. All rights reserved.

Raising the Bar for Computer Simulations



May 23, 2022

MBX version 0.7 is released with

     new functionalities for modeling fluid

                            mixtures using our

                              many-body potential

                              energy functions.

                               For details, check

                                   our MBX page.

September 23, 2021

MB-Fit: Software infrastructure for data-driven many-body potential energy functions appears in the Journal of Chemical Physics.  


June 6, 2021

Ou article Vapor-liquid equilibrium of water with the MB-pol many-body potential in collaboration with the Panagiotopoulos group (Princeton University) is selected as a Scilight article by the Journal of Chemical Physics.  

November 3, 2022

Hydration structure of Na+ and K+ ions in solution predicted by data-driven many-body potentials appears in the Journal of Physical Chemistry B.

November 5, 2022

Saswata gives a talk at the Virtual Symposium on QM/MM methods.

November 11, 2022

Francesco is elected Vice Chair Elect of the Division of Physical Chemistry of the American Chemical Society.

January 2, 2023

Undergraduate student Alison Rhoads joins our group.

February 9, 2023

Undergraduate student Zoe Solomon joins our group.