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



September 23, 2021

MB-Fit: Software infrastructure for data-driven many-body potential energy functions


in the Journal of

Chemical Physics.  

April 4, 2023

Postdoc Raja Ghosh is offered a position as an Assistant Professor in the Department of Chemistry at North Carolina State University.

June 8, 2023

Richa wins the best poster award at the CECAM School on Path Integral Quantum Mechanics.

July 17, 2023

Etienne is the recipient of the 2022-23 Bruno Zimm Award in recognition of research excellence in physical chemistry at UC San Diego.

May 30, 2023

MB-pol(2023): Sub-chemical accuracy for water simulations from the gas to the liquid phase appears in the Journal of Chemical Theory and Computation.

August 1, 2023

MBX: A many-body energy and force calculator for data-driven many-body simulations appears

in the Journal of

Chemical Physics.