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

doi:10.1109/HPCMP-UGC.2007.18

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

Materials Science and Engineering

Research output: Chapter in Book/Report/Conference proceeding › Conference 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 language	English (US)
Title of host publication	Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program
Subtitle of host publication	A Bridge to Future Defense, DoD HPCMP UGC
Pages	167-170
Number of pages	4
DOIs	https://doi.org/10.1109/HPCMP-UGC.2007.18
State	Published - 2007
Event	Department 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 2007 → Jun 21 2007

Publication series

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

Other

Other	Department of Defense - HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC
Country/Territory	United States
City	Pittsburg, PA
Period	6/18/07 → 6/21/07

ASJC Scopus subject areas

General Computer Science
Software

Access to Document

10.1109/HPCMP-UGC.2007.18

Cite this

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). Article 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

Computational chemistry modeling of the atmospheric fate of toxic industrial compounds (TICs). / Bunte, Steven W.; Hurley, Margaret M.; Taylor, De Carlos E. et al.
Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC. 2007. p. 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).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Bunte, SW, Hurley, MM, Taylor, DCE, 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., 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, pp. 167-170, Department of Defense - HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC, Pittsburg, PA, United States, 6/18/07. https://doi.org/10.1109/HPCMP-UGC.2007.18

Bunte SW, Hurley MM, Taylor DCE, Runge K, Curran D, Burns D et al. 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. 2007. p. 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). doi: 10.1109/HPCMP-UGC.2007.18

Bunte, Steven W. ; Hurley, Margaret M. ; Taylor, De Carlos E. et al. / Computational chemistry modeling of the atmospheric fate of toxic industrial compounds (TICs). Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC. 2007. pp. 167-170 (Department of Defense - Proceedings of the HPCMP Users Group Conference 2007; High Performance Computing Modernization Program: A Bridge to Future Defense, DoD HPCMP UGC).

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

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