News 2026
© Paesani Research Group. All rights reserved.
• January 5: Zitong joins our group as a Ph.D. student.
• January 27: Our preprint Surface-specific and bulk field-induced contributions to vibrational sum-frequency
generation spectra at charged graphene oxide/water interfaces is posted on ChemRxiv.
• January 27: Our preprint Microsolvation of protonated glycine: Infrared spectra from data-driven quantum
many-body simulations is posted on ChemRxiv.
• February 5: MBX becomes an official package of LAMMPS.
• February 7: Our group participates in the 8th SoCal TheoChem Symposium at CSU Fullerton.
• February 16: Our article Surface-specific and bulk field- induced contributions to vibrational sum-frequency
generation spectra at charged graphene oxide/water interfaces is published in the Journal of Physical Chemistry
Letters.
• March 1: Our article Heterogeneity of free O–H groups at the air/water interface is published in the Journal of
Physical Chemistry Letters.
• March 5: Our preprint Hydration free energies of alkali and halide ions from data-driven many-body potentials is
posted on ChemRxiv.
• March 9: Our article QUICK and robust ESP and RESP charges for computational biochemistry: Open-source GPU
implementation in collaboration with the Götz group at the San Diego Supercomputer Center is published in the
Journal of Chemical Information and Modeling.
• March 10-13: Francesco presents our research at the Chemical Compound Space Conference in Munich.
• March 15-20: Richa, Zoe, Alison, Xuanyu, Henry, Suman, and Francesco present our research at the APS Global
Summit in Denver.
• March 22-26: Richa and Francesco present our research ar the ACS National Meeting in Atlanta.
• March 26: MBX is interfaced with the Atomic Simulation Environment.
• March 26: Our perspective Catching water’s hidden transition is published in Science.
• March 29: Huge congratulations to our amazing high schooler Olivia on being admitted to UC San Diego, UC
Berkeley, Caltech, and Imperial College.
• March 30: We say goodbye to Saeyeon, who spent the past 6 months with us from Korea University.
• April 1: Jasper joins our group as a Ph.D. student.
• April 13: Our fourth MBX video tutorial is online.
• April 14: Suman passes the qualifying exam and becomes officially a Ph.D. candidate.
• April 22: Francesco is the speaker for the Chemical and Biological Engineering seminar at the University of Buffalo.
• April 22: Our review From potentials to properties: Data-driven many-body simulations of water and aqueous
systems is published in Annual Review of Physical Chemistry.
• April 29: Our article Hydration free energies of alkali metal and halide ions from data-driven many-body potentialsis
is published in the Journal of Chemical Theory and Computation.
• April 30: Alison is the recipient of a Computational Science Graduate Fellowship (CSGF) from the Department of
Energy and Elijah is the recipient of a Summer Program for Undergraduate Research in Science (SPURS)
fellowship from the School of Physical Sciences at UC San Diego.
• May 5: Francesco presents our research on data-driven many-body simulations of aqueous systems at the webinar
AI Waves: Transforming Water Research organized by the University of Chicago and Argonne National Laboratory.
• May 6: Jiwon passes the qualifying exam and becomes officially a Ph.D. candidate.
• May 7: Our research on supercooled water is highlighted in Physics Today.
• May 8: Francesco presents our research on data-driven many-body simulations at the fourth workshop of the series
on Computational Molecular Sciences and AI organized by the CUNY Graduate Center in New York City.
• May 15: Aarushi, Lawrence, and Yoyo present their posters on data-driven many-body simulations of antifreeze
proteins, azide ion-water interactions, and lithium ion transport mechanisms in anionic MOFs at the 20th Annual
Undergraduate Research Symposium of the American Chemical Society Student Association.
• May 22: Our high-school students Anika, Ella, Eric, Hannah, Nikhil, Srikanth present their posters on machine
learning simulations of aqueous systems at the MAP final event.
• May 28: Our group celebrates the end of another exciting academic year at La Jolla Shores.
• May 31 - June 5: Jiwon presents her research on a new dispersion damping model that delivers CCSD(T)-level
accuracy at a fraction of the computational cost at the 18th International Congress on Quantum Chemistry at UC
Berkeley and wins the Poster Award from the PHYS Division of the American Chemical Society.
• June 1-3: Richa and Suman present their latest work on data-driven many-body simulations for computing
hydration free energies of alkali metal and halide ions and for probing the heterogeneity of free O–H groups at the
air/water interface using vSFG spectroscopy at the CECAM workshop on Physics-aware machine learning for
• June 1-5: Francesco presents our research on simulating vibrational sum-frequency generation spectroscopy with
data-driven many-body simulations at the Telluride Science workshop on Nonlinear Optics at Interfaces.
• June 10-12: Francesco presents our research on water simulated using the MB-pol data-driven many-body
potential at the conference Water Anomalies - Origin and Implications at the University of Stockholm.
• June 14: Huge congratulations to our 2026 graduates, Cianna, Richa, Henry, Xuanyu, Ethan, Zoe, and Alison!
• June 17: Congratulations to our PhD students who were recognized for their achievements this year: Henry
(Teaching Assistant Excellence Award), Suman (Teddy Traylor Award for Research Excellence), and Etienne
(Chancellor's Dissertation Medal)!
• June 25: Our preprint Computational redesign of an antifreeze protein using deep learning is posted on BioRxiv.
• June 28 - July 3: Francesco presents our research on ion hydration using data-driven many-body potentials at the
Gordon Research Conference Molecular Interactions and Dynamics.
• July 1: Francesco is elected Chair of the Department of Chemistry.
• July 2: Our preprint Memory-aware SIMD-enabled permutationally invariant polynomial code-generation
procedure: Acceleration of the MB-pol potential energy function as an example is posted on ChemRxiv.
• July 25-29: Francesco presents our research on data-driven many-body potentials at the CECAM Flagship School
Frontiers in Ab Initio Quantum Molecular Dynamics at Peking University.
• July 26-31: Henry, Xuanyu, Suman, and Zitong present our research on data-driven many-body simulations of
aqueous solutions at the Gordon Research Conference Water and Aqueous Solutions.
• August 19: Our article Memory-aware SIMD-enabled permutationally invariant polynomial code-generation
procedure: Acceleration of the MB-pol potential energy function as an example is published in APL Computational
Physics.
• August 21: Our article Microsolvation of protonated glycine: Infrared spectra from data-driven quantum many-body
simulations is published in The Journal of Physical Chemistry A.
• August 27 - September 1: Ethan, Xuanyu, Xinmao, and Zitong participate in the 2026 Quantum Multiscale
Hackathon at Rutgers University at Newark.
• August 29: Our article Many-body interactions resolve halide distribution at the air/water interface is published in
Nature Communications.
• August 31: Our preprint Molecular origins of lithium-ion transport in the anionic metal–organic framework SU-102
is posted on ChemRxiv.
• September 1: Henry graduates.
• September 5: Elijah presents his research at the SPURS poster session.
• September 8: Richa graduates.