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.  

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.

August 1, 2023

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

in the Journal of

Chemical Physics.               

April 8, 2024

Many-body interactions and deep neural network potentials for water appears in The Journal of Chemical Physics.

October 13-16, 2023

Exciting retreat in Los Angeles in combination with the SoCal TheoChem symposium at UCLA.

December 23, 2023

Francesco's interview on the phase diagram of water simulated with MB-pol is online.

December 22, 2023

Congratulations to Cianna on the San Diego Fellowship and Ching-Hwa on the Distringuished Graduate Student Fellowship!

January 5, 2024

Welcome to undegraduate student Benjamin Savala, and graduate students Jiwon Huh, Suman Saha, and Vibhu Singh.