© Paesani Research Group. All rights reserved.

• January 3: Our article Dissecting the molecular structure of the air/ice interface from quantum simulations of the

   sum-frequency generation spectrum is published in the Journal of the American Chemical Society.

• January 16: Our article Electroreduction-driven formation and connectivity of polyoxometalate coordination

   networks in collaboration with the Schimpf group is published in Inorganic Chemistry.

• January 21: Our article Revealing the water structure at neutral and charged graphene/water interfaces through

  quantum simulations of sum frequency generation spectra is published in ACS Nano.

• February 3: Our article Constraints on the location of the liquid–liquid critical point in water is published in Nature

  Physics.

• February 10: Saswata accepts an Assistant Professor position at Kansas State University.

• February 14: MBX v1.2: Accelerating data-driven many-body molecular dynamics simulations is published in thr

  Journal of Chemical Theory and Computation.

• February 21: Former graduate student Teri Lambros accepts an Assistant Professor position at California

  State University - Fullerton.

• February 22: Our article Constraints on the location of the liquid–liquid critical point in water is featured by Phys.org

  and UC San Diego Today.

• February 28: We hold the annual meeting for our AFOSR MURI project "Unraveling the Mechanisms of Ice

  Nucleation and Anti-Icing Through an Integrated Multiscale Approach."

• March 3: Our preprint Thermodynamics of alkali metal ion uptake from aqueous solution in MOF-808 in

  collaboration with the Yaghi group at UC Berkeley is posted on the ChemRxiv.

• March 4: Jiwon and Suman pass the 2nd-year exam.

• March 16-21: Our group attends the APS Global Physics Summit in Anaheim.

• March 16: Our article Nuclear quantum effects and the Grotthuss mechanism dictate the pH of liquid water is

  published in The Journal of Physical Chemistry Letters.

• March 16: Our preprint Permutationally invariant Fourier series for accurate and robust data-driven many-body

potentials is posted on the ChemRxiv.

• March 16: Our preprint Computational analysis of threonine ladders on distinct beta-solenoid scaffolds, with

  implications for the design of novel antifreeze proteins is posted on the BioRxiv.

• March 25: Our preprint Toward chemical accuracy in biomolecular simulations through data-driven many-body

  potentials: I. Polyalanine in the gas phase is posted on the ChemRxiv.

• April 7: Our article Structure–activity relationships in ether-functionalized solid-state metal–organic framework

  electrolytes led by the Cohen, Pascal, and Chen groups is published in Chemistry of Materials.

• April 17: Our preprint Molecular insights into the influence of ions on water structure. II. Halide ions in solution is

  posted on the ChemRxiv.

• April 22: Our preprint Resolving the spectral signatures of strong hydrogen bonding in fluoride hydration is

  posted on the ChemRxiv.

• April 24: This week we say goodbye to Pei-Te, who is heading to Carnegie Mellon for his Ph.D.

• April 28: Led by Cianna, our group contributed to the preprint Crowdsourced protein design: Lessons from the

  Adaptyv EGFR binder competition that is posted on the bioRxiv.  

• May 11: We are excited to host the high school students of our MAP team (Olivia, Neha, Kellen, Siddharth, Shiven,

  and Nathan) for an in-person visit to our lab and a tour of the San Diego Supercomputer Center.

• May 16: Zoe and Alison do a fantastic job presenting their posters on data-driven many-body simulations of

  biomolecules and organic molecules at the ACSSA Annual Undergraduate Research Symposium.

• May 19-23: Richa and Francesco present our research at the Interfaces for Energy and the Environment

  Conference.

• May 24: Olivia, Neha, Kellen, Siddharth, Shiven, and Nathan crush the final poster session for this year’s MAP  

  program.

• May 30: Hilliary aces her Ph.D. defense.

• June 2: We wrap up the year with a beach party at La Jolla Shores!

• June 2: Our article Thermodynamics of alkali metal ion uptake from aqueous solution in MOF-808 in collaboration

  with the Yaghi group (UC Berkeley) is published in Chemical Science.

• June 10: Etienne and Yuanhui successfully defend their Ph.D. theses.

• June 10: Our article Toward chemical accuracy in biomolecular simulations through data-driven many-body

  potentials: I. Polyalanine in the gas phase is published in the Journal of Chemical Theory and Computation.

• June 15-21: Francesco presents our research at the Conference Aqueous Systems: The Frontier and Beyond.

• June 20: Our article Molecular insights into the influence of ions on the water structure. II. Halide ions in solution is

  published in The Journal of Physical Chemistry B.

• June 22-27: Francesco presents our research at the 13th Triennial Congress of the World Association of

  Theoretical and Computational Chemists (WATOC).

• July 5: Our article Permutationally invariant Fourier series for accurate and robust data-driven many-body

  potentials is published in the Journal of Chemical Theory and Computation.

• July 7: Our article Resolving the spectral signatures of strong hydrogen bonding in fluoride hydration is published

  in The Journal of Physical Chemistry B.