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.
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.
Download: https://github.com/paesanilab/MB-Fit
April 8, 2024
Many-body interactions and deep neural network potentials for water appears in The Journal of Chemical Physics.
October 4, 2024
Francesco is named a Fellow of the American Physical Society in recognition of his work on data-driven many-body potentials for aqueous systems.
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.
October 5, 2024
Hilliary and Henry are among the winners of the best poster awards at the SoCal TheoChem Symposium.
October 11, 2024
Saswata receives the Wiley Computers in Chemistry Outstanding Postdoc Award from the ACS Division of Computer in Chemistry
July 6, 2024
Entropy of liquid water as predicted by the two-phase thermodynamic model and data-driven many-body potentials appears in The Journal of Physical Chemistry B.
August 16, 2024
Benjamin presents his research on nuclear quantum effects on the solvation structure and infrared spectra of halide ions in water at the Summer Research Conference at UC San Diego.
October 14, 2024
Current status of the MB-pol data-driven many-body potential for predictive simulations of water across different phases appears in The Journal of Chemical Theory and Computation.
