The Paesani Research Group

Laboratory for Theoretical and Computational Chemistry at UC San Diego  

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

  Center.

• 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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