• December 13, 2014: Greg is awarded the Spring 2015 Chemical Computing Group Research Excellence Award
from the Division of Computers in Chemistry of the American Chemical Society.
• December 1, 2014: Marc and Shelby joins our group.
• November 14, 2014: Our article Infrared spectra of HCl(H2O)n clusters from semiempirical Born-Oppenheimer
molecular dynamics simulations is accepted in the Journal of Physical Chemistry A.
• November 14, 2014: Our article Communication: On the consistency of approximate quantum dynamics simulation
methods for vibrational spectra in the condensed phase in collaboration with the Bowman and Ceriotti groups is
is published in the Journal of Chemical Physics.
• November 5, 2014: Our group establishes a collaboration with NVIDIA to implement our MB-pol potentials on
GPUs.
• September 28 - October 1, 2014: Francesco is a speaker at MOF2014 in Kobe.
• September 21, 2014: The mpol plugin for water simulations with our MB-pol many-body water potential using the
OpenMM toolkit is released.
• September 16, 2014: Our article Theoretical modeling of spin crossover in metal-organic frameworks:
[Fe(pz)Pt(CN)4] as a case study is accepted in Inorganic Chemistry. Congratulations to Jordi!
• August 10 - 14, 2014: Greg is awarded the Outstanding Student Poster Award of the Physical Chemistry
Division at the ACS National Meeting in San Francisco.
• August 6, 2014: Our article Water dynamics in metal-organic frameworks: Effects of heterogeneous confinement
predicted by computational spectroscopy is accepted in the Journal of Physical Chemistry Letters.
• July 27 - August 1, 2014: Francesco is a speaker at the Gordon Research Conference Water and aqueous
• July 14 - 18, 2014: Francesco is a speaker at the TSRC workshop Spectroscopy and dynamics of coupled
anharmonic vibrations of floppy molecular systems.
• July 7 - 11, 2014: Francesco, Seth Cohen (UCSD), Shengqian Ma (USF) and Brian Space (USF) are the
organizers of the TSRC workshop Metal-organic frameworks: Experiments and simulations.
• July 1, 2014: Our article Development of a first principles water potential with flexible monomers. III: Liquid phase
properties is accepted in the Journal of Chemical Theory and Computation.
• June 24 - 28, 2014: Francesco is a speaker at TSRC workshop Condensed phase dynamics.
• June 15 - 19, 2014: Francesco is a speaker of the TSRC workshop Many-body interactions: From quantum
• June 9 - 13, 2014: Francesco is a speaker at the TSRC workshop Nonlinear optics at interfaces.
• June 2, 2014: Wei graduates.
• May 11 - 16, 2014: Francesco is a speaker at the 225th ECS Meeting in Orlando.
• May 5, 2014: Francesco is the seminar speaker at Stanford University.
• April 24, 2014: Francesco is the seminar speaker at the University of Pittsburgh.
• April 21, 2014: Francesco is the seminar speaker at the University of Southern California.
• April 14, 2014: Francesco is the seminar speaker at Ohio State University.
• April 4, 2014: Francesco is the seminar speaker at the University of Colorado, Boulder.
• April 1, 2014: Zack and Chungwen join our group.
• April 1, 2014: Our article Fast and slow proton transfer in ice: The role of the quasi-liquid layer and hydrogen-bond
network is accepted in the Journal of Physical Chemistry B.
• March 18, 2014: Francesco receives the ACS OpenEye Outstanding Junior Faculty Award at the ACS National
Meeting in Dallas.
• March 16-21, 2014: Wei, Jordi, Greg, and Francesco are speakers at the ACS National Meeting in Dallas.
• March 11, 2014: Our article Development of a first principles water potential with flexible monomers. II: Trimer
potential energy surface, third virial coefficient, and small clusters has been accepted in the Journal of Chemical
Theory and Computation.
• March 3-7, 2014: Francesco is a speaker at the APS National Meeting in Denver.
• February 11-13, 2014: Francesco is the seminar speaker at Northwestern University, University of Chicago, and
University of Illinois, Urbana-Champaign.
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News 2014