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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August 30, 2022
Kartik graduates!
July 3-8, 2022
Etienne, Alessandro, and Saswata present our research at WATOC2020.
June 21, 2022
Valeri and Arturo join our group for the summer as part of ENLACE!
May 23, 2022
MBX version 0.7 is released with
new functionalities for modeling fluid
mixtures using our
many-body potential
energy functions.
For details, check
our MBX page.
April 4, 2022
Etienne is awarded a Graduate Research Fellowship by the National Science Foundation.
November 22, 2021
Our paper 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 in Nature Communications.
September 23, 2021
MB-Fit: Software infrastructure for data-driven many-body potential energy functions appears in the Journal of Chemical Physics.
Download: https://github.com/paesanilab/MB-Fit
June 6, 2021
Ou article Vapor-liquid equilibrium of water with the MB-pol many-body potential in collaboration with the Panagiotopoulos group (Princeton University) is selected as a Scilight article by the Journal of Chemical Physics.
November 3, 2022
Hydration structure of Na+ and K+ ions in solution predicted by data-driven many-body potentials appears in the Journal of Physical Chemistry B.
November 5, 2022
Saswata gives a talk at the Virtual Symposium on QM/MM methods.
November 11, 2022
Francesco is elected Vice Chair Elect of the Division of Physical Chemistry of the American Chemical Society.
November 16, 2022
Connecting the dots for fundamental understanding of structure-photophysics-
property relationships of COFs, MOFs, and perovskites using a multiparticle Holstein formalism appears in Chemical Science.
January 10, 2023
Data-driven many-body potentials from density functional theory for aqueous phase chemistry appears in Chemical Physics Review.
February 2, 2023
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? appears in the Journal of Chemical Physics.
