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
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Raising the Bar for Computer Simulations
Publications
Highlights
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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.
February 19, 2024
Molecular insights into the influence of ions on water structure. I. Alkali metal ions in solution appears in The Journal of Physical Chemistry B.
Download: https://github.com/paesanilab/MB-Fit
March 1, 2024
Molecular driving forces for water adsorption in MOF-808: A comparative analysis with UiO-66 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.
March 5, 2024
Monitoring water harvesting in metal-organic frameworks, one water molecule at a time appears in Chemical Science.
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.
