Computational chemistry modeling of the atmospheric fate of toxic industrial compounds (TICs)

Steven W. Bunte, Margaret M. Hurley, De Carlos E. Taylor, Keith Runge, Daniel Curran, Douglas Burns, Marshall Cory, Joseph Vasey

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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.

Original languageEnglish (US)
Title of host publicationDepartment of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program
Subtitle of host publicationA Bridge to Future Defense, DoD HPCMP UGC
Pages167-170
Number of pages4
DOIs
StatePublished - Dec 1 2007
Externally publishedYes
EventDepartment of Defense - HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC - Pittsburg, PA, United States
Duration: Jun 18 2007Jun 21 2007

Publication series

NameDepartment of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC

Other

OtherDepartment of Defense - HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC
CountryUnited States
CityPittsburg, PA
Period6/18/076/21/07

ASJC Scopus subject areas

  • Computer Science(all)
  • Software

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    Bunte, S. W., Hurley, M. M., Taylor, D. C. E., Runge, K., Curran, D., Burns, D., Cory, M., & Vasey, J. (2007). Computational chemistry modeling of the atmospheric fate of toxic industrial compounds (TICs). In Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC (pp. 167-170). [4437980] (Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC). https://doi.org/10.1109/HPCMP-UGC.2007.18