• December 17: First-year graduate students Chanin and Alessandro join our group. Welcome!
• December 10: Our article Orientational distribution of free O-H groups of interfacial water is exponential in
collboration with the Molecular Spectroscopy group at the Max-Planck Institute for Polymer Research appears in
Physical Review Letters.
• November 8: Our article The neat water-vapour interface: Proton continuum and the non-resonant background
in collboration with the Tyrode group at KTH Royal Institute of Technology appears in the Journal of Physical
• November 7: Our article Disentangling coupling effects in the vibrational spectra of liquid water appears in the
Journal of Physical Chemistry B.
• October 30: Francesco presents our research at the AIChE Annual Meeting.
• October 25: Our article Molecular-level interpretation of vibrational spectra of ordered ice phases appears in the
Journal of Physical Chemistry B.
• October 23: Francesco gives the Physical Chemistry seminar at the University of Florida.
• September 26: Our article Electron-hole theory of the effect of quantum nuclei on the X-ray spectra of liquid water
in collaboration with the Wu group at Temple University appears in Physical Review Letters.
• September 19: Our group is among those selected by the Department of Energy to advance the development of
software for exascale computing.
• August 19 - 23: Francesco presents our research at the ACS National Meeting in Boston.
• August 10: Diana and Alan present their posters at the final event of the ENLACE program.
• August 1: Our article Guest-dependent stabilization of the low-spin state in spin-crossover metal-organic
frameworks appears in Inorganic Chemistry.
• July 30 - August 4: Francesco presents our research on water-mediated proton conduction in MOFs at ICCC 2018.
• July 29 - August 3: Kelly and Dan present their research on vibrational spectroscopy of water and ice at the
Gordon Research Conference Vibrational Spectroscopy.
• July 22-27: Farnaz presents her research on quantum dynamics at the Gordon Research Conference
• 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
• 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.