News 2023
© Paesani Research Group. All rights reserved.
• January 2: We welcome undergraduate student Alison Rhoads.
• January 3: Our preprint Structure and thermodynamics of water adsorption in NU-1500-Cr is posted on the
• January 10: Our article Data-driven many-body potentials from density functional theory for aqueous phase
chemistry appears in Chemical Physics Reviews.
• January 10: Our preprint Quantum phase diagram of water is posted on the ChemRxiv.
• January 24: We host the annual meeting of our MURI: Unraveling the mechanisms of ice nucleation and
anti-icing through an integrated multiscale approach. Exciting science on ice, from many-body and
coarse-grained simulations to theoretical models, NMR and vSFG measurements, and synthesis and
machine-learning of new ice binding molecules.
• February 2: 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? appears in the
Journal of Chemical Physics.
• February 9: We welcome undergraduate student Zoe Solomon.
• February 24: 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.
• March 7: Our preprint Engineering flat and dispersive bands in 2D layered COFs via interlayer stacking and
donor-acceptor strategy is posted on ChemRxiv.
• March 8: Our preprint Towards data-driven many-body simulations of biomolecules in solution: N-methyl acetamide
as a proxy for the protein backbone is posted on ChemRxiv.
• March 13: Richa, Ethan and Henry pass the second-year exam and get the M.S. degree on the way to their Ph.D.
• March 21: Our preprint MB-pol(2023): Sub-chemical accuracy for water simulations from the gas to the liquid phase
is posted on ChemRxiv.
• March 23: Saswata receives the Eric and Wendy Schmidt AI in Science Postdoctoral Fellowship.
• March 24: Francesco is the speaker for the Physical Chemistry Seminar at San Diego State University.
• April 4: Raja is offered a position as an Assistant Professor in the Department of Chemistry at North Carolina State
• April 6: Our preprint Many-body potential for simulating the self-assembly of polymer-grafted nanoparticles in a
polymer matrix in collaboration with the Arya and Tao groups is posted on ChemRxiv.
• April 13: Francesco is the speaker for the Computational Chemistry Seminar at New York University Shanghai.
• April 15: Our article Structure and thermodynamics of water adsorption in NU-1500-Cr appears in Communications
Chemistry.
• April 15: Etienne presents his research on density-corrected DFT many-body potentials at the Annual Conference
of the Sloan Foundation at the University of Illinois at Urbana-Champaign.
• April 17: Our preprint Computational insights into the interaction of water with the UiO-66 metal-organic framework
and its functionalized derivatives in collaboration with the Lessio group is posted on ChemRxiv.
• April 27: Francesco presents our research on data-driven many-body potentials at the virtual Sciences of Extreme
Materials Seminar Series of the Army Research Laboratory.
• May 30: Our article 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 8: Richa wins the best poster award at the CECAM School on Path Integral Quantum Mechanics.
• June 8: Our article Realistic phase diagram of water from “first principles” data-driven quantum simulations appears
in Nature Communications.
• June 9: Hilliary presents her research on force field developments of MOFs for guest molecule adsorption at the
Graduate Student Seminar.
• June 13: Alessandro graduates.
• June 15: Francesco represents our group at the birthday symposium in honor of John Perdew at Tulane University.
• June 16-17: Francesco represents our group at the birthday symposium in honor of Pablo Debenedetti at Princeton
University.
• June 27-30: Francesco presents our research at the workshop Recent Advances in Theoretical and Computational
Sciences for Complex and Quantum Molecular Processes at Seoul National University.
• June 29: Our article 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.
• July 3: Etienne wins the best poster award at the TDDFT School & Workshop: Excited States and Dynamics.
• July 3: Our article Computational insights into the interaction of water with the UiO-66 metal-organic framework and
its functionalized derivatives in collaboration with the Lessio group appears in the Journal of Materials Chemistry C.
• July 9-14: Francesco presents our research at the conference Dynamics of Molecular Collisions.
• July 17: Etienne is the recipient of the 2022-23 Bruno Zimm Award in recognition of research excellence in physical
chemistry at UC San Diego.
• July 24: Our preprint Elucidating the competitive adsorption of H2O and CO2 in CALF-20: New insights for
enhanced carbon capture metal-organic frameworks is posted on ChemRxiv.
• July 25: Our article 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.
• July 29 - August 4: Richa, Ruihan, Henry, Xuany, and Ethan attend the Gordon Research Seminar / Gordon
Research Conference Chemistry and Physics of Liquids in Holderness (NH).
• August 1: Our article MBX: A many-body energy and force calculator for data-driven many-body simulations
appears in the Journal of Chemical Physics.
• August 1: Our article Engineering flat and dispersive bands in 2D layered COFs via interlayer stacking and
donor-acceptor strategy appears in Chemistry of Materials.
• August 5-11: Hilliary, Hank, and Yuanhui attend the Gordon Research Seminar / Gordon Research Conference
Nanoporous Materials and Their Applications in Andover (NH).
• August 13-17: Francesco presents our research on data-driven many-body potentials at the National Meeting of
the American Chemical Society in San Francisco.
• August 17: Our preprint Balance between physical interpretability and energetic predictability in widely used
dispersion-corrected density functionals is posted on ChemRxiv.
• August 23: Francesco is an invited speaker for the workshop Modeling of Water and Hydration at the Laufer
Center for Physical and Quantitative Biology at Stony Brook University.
• September 1: Our preprint Consistent density functional theory-based description of ion hydration through
density-corrected many-body representations is posted on ChemRxiv.