The Paesani Research Group

Laboratory for Theoretical and Computational Chemistry at UC San Diego  

News 2018

© Paesani Research Group. All rights reserved.

• July 30 - August 4: Francesco presents our research on water-mediated proton conduction in MOFs at ICCC 2018.

• July 22-27: Farnaz presents her research on quantum dynamics at the Gordon Research Conference

  Computational Chemistry.

• July 22-27: Marc, Colin, and Francesco present posters about our research at the Gordon Research Conference

  Water and aqueous solutions.

• July 17-21: Francesco presents our research at the TSRC Workshop Condensed phase dynamics.

• July 20: Our article Guest-dependent stabilization of the low-spin state in spin-crossover metal-organic frameworks

  is accepted in Inorganic Chemistry.

• July 13: High school student Jason "graduates" from our group and is moving to UC Berkeley to major in Materials


• July 9: Our article Preordering of water is not needed for ice recognition by antifreeze proteins appears in the

  Proceedings of the National Academy of Sciences U.S.A.

• July 9: High school students Danica Pietrzak and Aryan Goyal join our group for a summer internship as part of

  the Research Scholars Program.

• July 8-14: Sandra and Andy present our research at the TSRC Workshop Many-body interactions: From quantum

  mechanics to force fields.

• July 5: Pushp graduates. Congratulations!

• June 25: Undergraduate student Javier Bustamante joins our group for a summer internship within the Stars


• June 25: Undergraduate students Diana Avalos and Alan Hirales join our group for a summer internship within

  the Enlace Program.

• June 21: High school student Kimmy Fogliatti joins our group.

• June 13: Our article Isomeric equilibria, nuclear quantum effects, and vibrational spectra of M+(H2O)n = 1-3

   clusters, with M = Li, Na, K, Rb, and Cs, through many-body representations appears in the Journal of Physical

   Chemistry A.

• June 13: Our work on machine learning and many-body interactions in water is highlighted in the UCSD News.

• June 12: As part of the TSRC Town Talk series Francesco gives a talk about Machine-learning molecular models

  for water purification technologies.

• May 17: Our article Engineering the entropy-driven free-energy landscape of a dynamic nanoporous protein

  assemby is highlighted at EurekAlert!

• May 17: Debbie, Angela, Brandon, Peter, and Qin present their research at the 12th Annual ACSSA Research

  Symposium. Congratulations to Qin on winning the Best Poster Award for Physical Chemistry!

• May 17: Francesco is a speaker at Ignite Talks @ UCSD.

• May 11: Debbie is a recipient of the Dean's Undergraduate Award for Excellence.

• May 10: Our article Bulk contributions modulate the sum-frequency generation spectra of water on model sea-spray

  aerosols in collaboration with the Allen (Ohio State University), Geiger (Northwestern University), Morita (Tohoku

  University) groups appears in Chem.

• May 8: Our group hosts OSTEM UCSD on a tour of the San Diego Supercomputer Center.

• May 7: Our article Solvation-guided design of fluorescent probes for discrimination of amyloids in collaboration with

  former postdoc Jordi Cirera and the Theodorakis and Yang groups (UC San Diego) appears in Scientific Reports.

• May 5: Our group participates in the SoCal TheoChem 3.0 Sympoisum at Caltech.

• May 3: Our article Engineering the entropy-driven free-energy landscape of a dynamic nanoporous protein assembly

  in collaboration with the Tezcan group (UC San Diego) appears in Nature Chemistry. Read the behid

• April 27: Sandeep is offered a position as an Assistant Professor at the Indian Institute of Technology at Kharagpur.


• April 19: Francesco talks about our research on Data-Driven Molecular Models for Predictive Computer Simulations

  at the meeting of the UC San Diego ACS Student Association.

• April 17: Our article Second-order vibrational lineshapes from the air/water interface in collaboration with

  Hongfei Wang (Fudan University), Jim Skinner (University of Chicago), and the Geiger group (Northwestern

  University) is accepted in the Journal of Physical Chemistry A.

• April 15: Dr. Farnaz Alipour Shakib and undegrads Emily Lam, Xuanyu Zhu and Ethan Bull-Vulpe join our group.  


• April 9: Our article Comparison of permutationally invariant polynomials, neural networks, and Gaussian

  approximation potentials in representing water interactions through many-body expansions in collaboration with

  Behler (University of Göttingen), Csányi (University of Cambridge), and Ceriotti (EPFL) groups is published in the

  Journal of Chemical Physics as part of the special issue on Data-Enabled Theoretical Chemistry.

• April 3: Our article Temperature dependence of the air/water interface revealed by polarization sensitive  

  sum-frequency generation spectroscopy is accepted in the Journal of Physical Chemistry B.

• March 22: Our collaborative study Ice-nucleating and antifreeze proteins recognize ice through a diversity of

  anchored clathrate and ice-like motifs led by the Molinero group at the University of Utah is accepted in the Journal

  of the American Chemical Society.

• March 18 - 22: Francesco is a speaker at the ACS National Meeting in New Orleans.

• March 15: Our article Assessing many-body effects of water self-ions. I: OH-(H2O)n clusters is accepted in the

  Journal of Chemical Theory and Computation.

• March 2: Francesco is nominated a founding member of the Halicioğlu Data Science Institute.

• March 1: Our collaborative INDESMOF Marie Curie RISE project funded by the European Community starts.

• February 25 - March 2: Francesco is a speaker at the Gordon Research Conference Molecular and Ionic Clusters.

• January 16: Dr. Ayo Ajala joins our group. Welcome!

• January 16: Our article Electron affinity of liquid water in collaboration with the Galli group (University of Chicago)

  appears in Nature Communications.

• January 9: Our article Ultrafast direct electron transfer at organic semiconductors and metal interfaces in

  collaboration with the Xiong group is featured in the UC San Diego News.