Matthew Hermes
Second-Order Electronic and Anharmonic Vibrational Perturbation Calculations on Ice Ih
(jon)May 2013 - Dec 2013
2013
Graduate student award winners receive access to Blue Waters
May 20, 2013
The two winners of the 2012 Graduate Student Award in Computational Physical Chemistry, given by the American Chemical Society’s Theoretical Subdivision, will receive 100,000 service units (3,125 node hours) on the Blue Waters supercomputer to accelerate their research. Scott Carmichael, a graduate student in the Department of Chemical Engineering at the University of California Santa Barbara, will use Blue Waters to conduct molecular dynamics simulations of the structural and thermodynamic behavior of polymer brush conjugated peptide micelle systems. Matthew Hermes, a graduate student in the Department of Chemistry at the University of Illinois at Urbana-Champaign, plans to use Blue Waters to perform groundbreaking ab initio vibrational structure calculations on ice Ih—the common form of solid water with which we are all familiar.
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