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.
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Raising the Bar for Computer Simulations
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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.
March 23, 2023
Postdoc Saswata Dasgupta receives the Eric and Wendy Schmidt AI in Science Postdoctoral Fellowship!
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 article by 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.
June 29, 2023
Toward data-driven many-body simulations of biomolecules in solution: N-methyl acetamide as a proxy for the protein backbone appears in the Journal of Chemical Theory and Computation.
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.
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
April 11, 2022
Our article Elevating density functional theory to chemical accuracy for water simulations through a density-corrected many-body formalism is featured in the collection Computation and Machine Learning for Chemistry of Nature Communications.