Chemical & Materials Sciences Division
Staff Awards & Honors

November 2011

Team Earns Fifth INCITE Award to Understand Complex Reactions

Scientists from Pacific Northwest National Laboratory and Switzerland’s University of Zurich received 12 million hours of computing time to answer fundamental questions about catalysts, thanks to the 2012 INCITE Leadership Computing award. Managed by the Department of Energy's Office of Advanced Scientific Computing Research, the awards provide large, computationally intense projects with supercomputing time. INCITE stands for Innovative and Novel Computational Impact on Theory and Experiment. This is award is the fifth consecutive award received by the PNNL team, led by Dr. Chris Mundy.

Using the Cray XT at Oak Ridge National Laboratory, the team will continue to investigate molecular processes that occur at the liquid/air, solid/solid interfaces as well as elucidating the molecular interactions that are important to hydrogen activation in nickel-based catalysts. On this INCITE award, the team members are Shawn Kathmann, Simone Raugei, Roger Rousseau, and Greg Schenter of PNNL, and Juerg Hutter of the University of Zurich and Joost VandeVondele of the Eidgenoessiche Technische Hochschule (ETH) in Zurich.

"This INCITE award is validation of our outstanding progress in applications of leadership-class computing to address important fundamental problems in computational chemistry," said Dr. Bruce Garrett, the director of Chemical and Materials Sciences at PNNL.