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Computational Chemical Dynamics of Complex Systems

The goal of this ongoing project is to apply powerful new simulation techniques to tackle computationally challenging problems in chemical dynamics, with special emphasis on electrochemistry, heterogeneous catalysis, nanoparticles, solid-state dynamics, and photochemistry. These calculations are carried out with new high-throughput integrated software that we are developing. New research capabilities in computational chemical dynamics are expected to play a significant role in enabling environmental scientists worldwide to address environmental challenges facing DOE and the nation. Our up-to-date accomplishments and activities in the fiscal year of 2010 are overviewed below.