The Paesani Research Group

Laboratory for Theoretical and Computational Chemistry at UC San Diego  

News 2019

© Paesani Research Group. All rights reserved.

• December 17-18: Francesco is a speaker at the Advanced Membrane Materials and Technologies supported by

  the Army Research Office at the University of Pennsylvania.

• December 9: Francesco gives the Physical Chemistry Seminar at The University of Chicago.

• December 5-6: Francesco is a speaker at the Machine Learned Organic Force Fields Workshop organized by the

  Simons Foundation at the Flatiron Institute.

• November 25-27: Vinicius visits the Li Group at the University of Washington as part of our collaboration on the

  theoretical modeling XES spectra of water.

• November 23 - December 11: Teri visits the Lipparini Group at the University of Pisa as part of our collaboration on

  QM/MM simulations with many-body models.

• November 15: Francesco gives the Physical Chemistry Seminars in the Department of Chemistry at Louisiana

  State University.

• November 13: Francesco gives the Department of Chemistry Colloquium at Northwestern University.

• November 6: Francesco is appointed as the Kurt Shuler Faculty Scholar in our Department.

• November 4: Our article The end of ice in collaboration with the Molinero (University of Utah) and Zeuch (University

  of Göttingen) groups appears in the Proceedings of the National Academy U.S.A.

• October 23: We share our fun models and simulations at the Hands On event organized by our Department during

  the National Chemistry Week.

• October 22: Francesco gives the Lansdowne Lecture at the University of Victoria.

October 18: Our article Hydrogen bonding structure of confined water templated by a metal-organic framework with

  open metal sites in collaboration with the Dincǎ group (MIT) appears in Nature Communications.

• September 19: Kartik wins the lightning talk competition at the Interfaces Research Symposium.

• September 18: Our group participates in the annual departmental volleyball tournement.

• September 13: Francesco gives our departmental colloquium.

September 4 - December 8: Francesco is a co-organizer of IPAM Long Program Machine Learning for Physics and

   the Physics of Learning.

August 25-29: Our group is attending the ACS National Meeting in San Diego. Congratulations to Kelly for winning

   the ACS PHYS Best Poster Award, Vinicius for winning the NVIDIA GPU Award for his research utilizing GPUs, and

   Ethan and Kaushik for winning the Jeffrey Madura Outstanding Research Award.

July 26: Our article Low-order many-body interactions determine the local structure of liquid water appears in

  Chemical Science.

July 25: Our article Assessing many-body effects in water self-ions. II. H3O+(H2O)n clusters appears in the

  Journal of Chemical Theory and Computation.

July 22-31: Alessandro attends the MolSSI Software Summer School at the Texas Advanced Computing Center.

July 18-20: Francesco is an invited guest at the Charrmm-Tinker Meeting in Paris (France).

July 11-17: Francesco is a speaker at the 13th Congress of the International Society for Theoretical Chemical

   Physics in Tromsø (Norway).

July 4: Our article Chemical accuracy in modeling halide ion hydration from many-body representations appears

  in Advances in Physics: X.

July 1: Our group celebrates its 10th anniversary at UC San Diego.

June 24: Marc graduates!

June 24: MBX, our C++ library of many-body potential energy functions is released!

June 16-20: Francesco presents our research at the TSRC Workshop Water: Grand challenges for molecular

  science and engineering in Telluride.

June 12-14: Francesco presents our research at the 7th Annual OpenMolcas Developers' Meeting at the University

  of Minnesota.

June 10-14: Sandra presents our research at the TSRC Workshop Spectroscopy and dynamics of coupled

  anharmonic vibrations of floppy molecular systems in Telluride.

• May 18: Our group attends the 4th Southern California Theoretical Chemistry Symposium at USC. Debbie wins the

  Best Poster Award.

• May 16: Debbie and Brandon present our research at 13th ACS-SA Undergraduate Research Symposium at UC

  San Diego. Debbie wins the Best Physical Chemistry Poster Award.

• May 13: Our article Specific ion effects on hydrogen-bond rearrangements in the halide–dihydrate complexes

   appears in the Journal of Physical Chemistry Letters.

April 24-26: Colin, Marc and Francesco present our research at the Workshop Developing high-dimensional

  potential energy surfaces – From the gas phase to materials in Göttingen. Marc wins the Best Poster Award.

April 10-12: Francesco gives a plenary lecture at MOFSIM2019 in Ghent.

March 31 - April 4: Marc, Ongun and Francesco present our research at the National Meeting of the American

  Chemical Society in Orlando.

• March 27: Farnaz is offered a position as an Assistant Professor in the Department of Chemistry and  

  Environmental Science at the New Jersey Institute of Technology.

• March 26: Our article Nature of halide–water interactions: Insights from many-body representations and density

  functional theory appears in the Journal of Chemical Theory and Computation.

• March 13: Dan is offered a postdoc position in the Gas-Phase Chemical Dynamics Group at the Argonne National


March 12: Our article Assessment of density functional theory in predicting interaction energies between water and

  polycyclic aromatic hydrocarbons: From water on benzene to water on graphene appears in the Journal of Chemical

  Theory and Computation.

• March 11: Francesco gives the Woodward Departmental Colloquium at Harvard University.

March 11: Our article Halide ion micro-hydration: Structure, energetics and spectroscopy of small halide-water

  clusters appears in the Journal of Physical Chemistry A.

• March 4: Our article Ion-mediated hydrogen-bond rearrangement through tunneling in the iodide-dihydrate complex

  appears in Nature Chemistry.

• February 21: Our joint experimental-theoretical article Halogen bonding in UiO-66 frameworks promotes superior

  chemical warfare agent stimulant degradation with the Cohen group appears in Chemical Communications.

• February 17 - 22: Marc presents his research at the Gordon Research Conference "Gaseous ions: Structures,

  Energetic and Reactions".

• February 15: In collaboration with oSTEM, our group hosts a tour of the San Diego Supercomputer Center for

  undergraduate students.

• February 14: Our research on water is highlighted in the press release of the San Diego Supercomputer Center.

• January 25 - 27: Kelly and Dan present their research of vibrational spectroscopy at Pacific Conference on

  Spectroscopy and Dynamics in San Diego.

• January 18: Debbie presents her research at Lab Expo at UC San Diego.

• January 15: Our article Water structure at the interface of alcohol monolayers as determined by molecular

  simulations and computational vibrational sum-frequency generation spectroscopy appears in the Journal of

  Chemical Physics.

• January 10: Our article Many-body effects determine the local hydration structure of Cs+ in solution appears in the

  Journal of Physical Chemistry Letters.

• January 7 - 18: Kartik attends MolSim-2019: Understanding Molecular Simulation at the University of Amsterdam.