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
Download:
September 23, 2021
MB-Fit: Software infrastructure for data-driven many-body potential energy functions
appears
in the Journal of
Chemical Physics.
February 24, 2023
Our article A "short blanket" dilemma for a state-of-the-art neural network potential for water: Reproducing experimental properties or the physics of the underlying many-body interactions? is selected as a Scilight by 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.
June 13, 2023
Our article Realistic phase diagram of water from “first principles” data-driven quantum simulations is highlighted by the San Diego Supercomputer Center.
August 1, 2023
MBX: A many-body energy and force calculator for data-driven many-body simulations appears
in the Journal of
Chemical Physics.
July 25, 2023
Data-driven many-body potential energy functions for generic molecules: Linear alkanes as a proof-of-concept application appears in the Journal of Chemical Theory and Computation.
Download: https://github.com/paesanilab/MB-Fit
August 1, 2023
Engineering flat and dispersive bands in 2D layered COFs via interlayer stacking and donor-acceptor strategy appears in Chemistry of Materials.
October 5, 2023
Elucidating the competitive adsorption of H2O and CO2 in CALF-20: New insights for enhanced carbon capture metal-organic frameworks appears in ACS Applied Materials and Interfaces.
October 13-16, 2023
Exciting retreat in Los Angeles in combination with the SoCal TheoChem symposium at UCLA.
November 10, 2023
Consistent density functional theory-based description of ion hydration through density-corrected many-body representations appears in the Journal of Chemical Physics.
December 23, 2023
Francesco's interview on the phase diagram of water simulated with MB-pol is online.
January 5, 2024
Welcome to undegraduate student Benjamin Savala, and graduate students Jiwon Huh, Suman Saha, and Vibhu Singh.