News 2012
• December 17, 2012: Our group is awarded an allocation of computing time on the NSF XSEDE resources for
molecular simulations of aerosol chemistry.
• December 14, 2012: Our group is awarded an allocation of computing time on the DOE NERSC resources for
molecular studies of multifunctional metal-organic frameworks.
• December 6, 2012: Our research on water in cavity-ligand binding and our HBB2-pol water model is highlighted in
the water in biology blog.
• December 4, 2012: Our paper Toward a universal water model: First principles simulations from the dimer to the
liquid phase is in the Journal of Physical Chemistry Letters.
• October 29, 2012: Our paper Water structure, dynamics, and spectral signatures: Changes upon model
cavity-ligand recognition is accepted in the Journal of Physical Chemistry B.
• October 23, 2012: The Paesani group attends the Aron Kupperman Memorial Symposium at Caltech.
• October 15, 2012: Francesco is the seminar speaker at the University of California, Riverside.
• September 27, 2012: Prof. Satoru Iuchi of Nagoya University is visiting our group for two months.
• September 6, 2012: Our JACS paper The water hexamer – cage, prism or both: Full dimensional quantum
simulations say both is featured in the Editors’ choice of this week issue of Science.
• September 1, 2012: Adil Mohd-Salleh joins our group.
• August 19-23, 2012: Kyoyeon and Francesco speak at the ACS National Meeting in Philadelphia.
• August 12-17, 2012: Greg and Francesco attend the Gordon Research Conference Water & aqueous solutions.
• August 2, 2012: Our paper on the water hexamer is featured on the webpage of the San Diego Supercomputer
• September 1, 2012: Danica joins our group.
• July 23, 2012: Our paper The water hexamer - cage, prism or both: Full dimensional quantum simulations say both
is highlighted in this week issue of C&E News.
• July 11, 2012: Our paper The effects of electronic polarization on water adsorption in metal-organic frameworks:
H2O in MIL-53(Cr) has been accepted for publication in the Journal of Chemical Physics.
• July 9, 2012: Our paper Theoretical prediction of spin-crossover temperatures in ligand-driven light-induced spin
change systems is accepted in Inorganic Chemistry.
• July 9, 2012: Marc from A.G.B.U. Manoogian-Demirdjian School joined our group for the summer quarter as part of
the UCSD Research Scholar program.
• July 4, 2012: Our paper Water in metal-organic frameworks: structure and diffusion of H2O in MIL-53(Cr) from
quantum simulations is featured on the cover of Molecular Simulation.
• July 2, 2012: Blake joins our group for the summer quarter.
• June 26-30, 2012: Francesco is a speaker at the TSRC workshop Condensed Phase Dynamics in Telluride.
• June 25, 2012: Our paper The water hexamer - cage, prism or both: Full dimensional quantum simulations say both
is accepted for publication in the Journal of the American Chemical Society.
• June 21, 2012: Our paper Application of adaptive QM/MM methods to molecular dynamics simulations of aqueous
systems is accepted for publication in the Journal of Chemical Theory and Computation.
• June 13, 2012: Francesco is the seminar speaker at UC Irvine.
• May 18, 2012: Francesco is the recipient of the 2012 - 2013 Hellman Fellowship.
• April 1, 2012: Kevin joins our group.
• March 25-29, 2012: The Paesani group is attending the ACS National Meeting in San Diego.
• March 5, 2012: Francesco is the speaker for the Theoretical Chemistry Institute Series at the University of
Wisconsin, Madison.
• March 5, 2012: Volodymyr joins our group.
• February 7, 2012: Our paper Molecular level characterization of the breathing behavior of the jungle-gym-type
DMOF-1 metal organic framework is accepted in the Journal of the American Chemical Society.
• January 29 - February 3, 2012: Wei is attending the Gordon Research Conference Molecular and ionic clusters
where is presenting his poster Temperature dependent properties and infrared spectra of HCl(H2O)n clusters.
• January 18, 2012: Our group is awarded an allocation of computing time on the NSF XSEDE resources to study
aerosol chemistry.
• January 11 - 13, 2012: Kyoyeon is at the Amber developers meeting at Rutgers where will present her latest
work on adaptive QM/MM methods.
• January 2, 2012: Jordi joins our group.
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