The Paesani Research Group

Laboratory for Theoretical and Computational Chemistry at UC San Diego  

News 2022

© Paesani Research Group. All rights reserved.

• January 10: We welcome graduate students Cianna Calia, Ethan Bull-Vulpe, Richa Rashmi, Heny Agnew, and

  Xuanyu Zhu.

• January 17: Our preprint Assessing the interplay between functional-driven and density-driven errors in DFT

  models of water is posted on the ChemRxiv.

• February 22: Our paper Transferability of data-driven, many-body models for CO2 simulations in the vapor and

   liquid phases appears in the Journal of Chemical Physics.

• March 3: Our preprint The behavior of methane-water mixtures under elevated pressures using many-body

  potentials is posted on the ChemRxiv.

• March 10: Our paper Static and dynamic correlations in water: Comparison of classical ab initio molecular

  dynamics at elevated temperature with path integral simulations at ambient temperature in collaboration with the

  Voth group (University of Chicago) appears in the Journal of Chemical Theory and Computation.

• March 10: Our preprint Density functional theory of water with the machine-learned DM21 functional is posted on

  the ChemRxiv.

• March 20-24: We present our research at the National Meeting of the American Chemical Society in San Diego.

• March 28: Our paper Combined theoretical, bioinformatic, and biochemical analyses of RNA editing by adenine

  base editors appears in the CRISPR Journal.

• April 1: Our preprint How good is the density-corrected SCAN functional for neutral and ionic aqueous systems,

  and what is so right about the Hartree-Fock density? in collaboration with the Perdew group (Temple University) is

  posted on the ChemRxiv.

• April 4: Etienne is awarded a Graduate Research Fellowship by the National Science Foundation.

• April 7: Our paper Density functional theory of water with the machine-learned DM21 functional appears as a

  Communication in the Journal of Chemical Physics.

• April 18: Our paper Anomalies and local structure of liquid water from boiling to the supercooled regime as

  predicted by the many-body MB-pol model appears as in the Journal of Physical Chemistry Letters.

• April 19: Francesco gives the McElvain Physical Chemistry Seminar at the University of Wisconsin - Madison.

• April 28: Teri graduates!

• May 4: Our paper Assessing the interplay between functional-driven and density-driven errors in DFT models of

  water  appears in the Journal of Chemical Theory and Computation.

• May 18: Our paper The behavior of methane-water mixtures under elevated pressures using many-body potentials

  appears in the Journal of Chemical Physics.

• May 19: Kelly graduates!

• May 23: MBX version 0.7 is released.

• May 28 - June 2: Francesco presents our research on water at WaterX.

• June 21: Valeri and Arturo join our group for the summer as part of ENLACE.

• June 27-30: Francesco presents the Chemistry Summer Lecture Series at the University of Wyoming.

• July 3-8: Etienne, Alessandro, and Saswata present our research at WATOC2020.

• July 8: Our paper Phase diagram of the TIP4P/Ice water model by enhanced sampling simulations in

   collaboration with Pablo Piaggi and Robert Car (Princeton University) appears in the Journal of Chemical Physics.

• July 10-15: Francesco presents our research at the Gordon Research Conference Molecular Interactions and

  Dynamics.

• July 24-29: Sigbjørn and Francesco present our research at the Gordon Research Conference Water and

   Aqueous Solutions.

• July 25-28: Etienne and Saswata present our research at the American Conference on Theoretical Chemistry.

• August 21-25: Sigbjørn, Raja, and Francesco present our research at the National Meeting of the American

  Chemical Society.

• August 30: Kartik graduates!

• September 16: Our paper 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 of Computation.

• October 10: Our paper Accurate modeling of bromide and iodide hydration with data-driven many-body potentials

  appears in the Journal of Physical Chemistry B.

• October 12-14: Francesco presents our research at the CECAM workshop Machine Learning Meets Statistical

   Mechanics: Success and Future Challenges in Biosimulations.

• October 13: Our paper Data-driven many-body potentials from density functional theory for aqueous phase

  chemistry appears online at ChemRxiv.

• November 3: Our paper 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: Saswata presents our research on data-driven many-body QM/MB-MM simulations at the

  Virtual Symposium on QM/MM methods.

• November 11: Francesco is elected Vice Chair Elect of the Division of Physical Chemistry of the American

  Chemical Society.

• November 16: Our paper Connecting the dots for fundamental understanding of structure-photophysics-property

  relationships of COFs, MOFs, and perovskites using a multiparticle Holstein formalism Hydration structure of Na+

  and K+ ions in solution predicted by data-driven many-body appears in the Chemical Science.