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Computational Chemistry Modeling of the Atmospheric Fate of Toxic Industrial Compounds (TICs)

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8 Author(s)
S. Bunte ; US Army Res. Lab., Aberdeen ; M. Hurley ; D. Taylor ; D. Curran
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This paper describes the application of high performance computing to the prediction of the rate constants of reactions occurring in the troposphere involving toxic industrial compounds. The methods we employ use a combination of quantum chemistry and quantum dynamics to calculate the kinetics of the reactions under investigation. Our accomplishments from the past year are presented and discussed.

Published in:

DoD High Performance Computing Modernization Program Users Group Conference, 2007

Date of Conference:

18-21 June 2007