Grantee Research Project Results
Publications Details for Grant Number R828169
Engineering Environmentally Benign Solvent Systems
RFA:
Exploratory Research - Engineering, Chemistry, and Physics) (1999)
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| Reference Type | Citation | Progress Report Year | Document Sources |
|---|---|---|---|
| Journal Article | Kahn S, Zhang O, Broadbelt L. Automated mechanism generation. Part 1:mechanism development and rate constant estimation for VOC chemistry in the atmosphere. JOURNAL OF ATMOSPHERIC CHEMISTRY 2009;63(2):125-156. |
R828169 (Final) |
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| Journal Article | Kahn S, Broadbelt L. Automated mechanism generation. Part 2:application to atmospheric chemistry of alkanes and oxygenates. JOURNAL OF ATMOSPHERIC CHEMISTRY 2009;63(2):157-186. |
R828169 (Final) |
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| Journal Article | Khan SS, Broadbelt LJ. A group additivity approach for the prediction of wavelength-dependent absorption cross-sections. Atmospheric Environment 2004;38(7):1015-1022. |
R828169 (Final) |
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| Journal Article | Khan SS, Yu X, Wade JR, Malmgren D, Broadbelt LJ. Thermochemistry of radicals and molecules relevant to atmospheric chemistry: determination of group additivity values using G3//B3LYP theory. Journal of Physical Chemistry A 2009;113(17):5176-5194. |
R828169 (Final) |
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| Journal Article | Khan SS, Zhang Q, Broadbelt LJ. Automated mechanism generation. Part 1: Mechanism development and rate constant estimation for VOC chemistry in the atmosphere. Journal of Atmospheric Chemistry 2009;63(2):125-156. |
R828169 (Final) |
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| Presentation | Broadbelt LJ. Construction of detailed mechanistic models using automated mechanism generation. Presented at the American Chemical Society Symposium on Molecular Modeling and Simulation of Reaction Mechanisms, Kinetics, and Catalysis, Orlando, FL, April 11, 2002. |
R828169 (Final) |
not available |
| Presentation | Broadbelt LJ, Wong H-S, Zhang Q, Li C, Khan S, Hatzimanikatis V. Construction of detailed mechanistic models using automated mechanism generation. Presented at the Northwestern University Computational Science and Engineering Symposium, Evanston, IL, April 3, 2003. |
R828169 (Final) |
not available |
| Presentation | Broadbelt LJ, Khan S, Zhang Q. Mechanistic modeling and rateconstant estimation of VOC chemistry in the atmosphere. Presented at the American Chemical Society Symposium on Integrating Diverse Computational Approaches to Complex Problem Solving, Division of Computers in Chemistry and the Division of Physical Chemistry, New Orleans, LA, March 24, 2003. |
R828169 (Final) |
not available |
| Presentation | Broadbelt LJ, Wong H-S, Zhang Q, Li C, Khan S, Hatzimanikatis V. Construction of detailed mechanistic models using automated mechanism generation. Presented at the Department of Chemical Engineering, Ohio State University, Columbus, OH, May 15, 2003. |
R828169 (Final) |
not available |
| Presentation | Broadbelt LJ. Computational methods for establishing reaction networks. Presented at the Eurokin (European Kinetics Consortium) Quarterly Review Meeting, Dow Terneuzen, The Netherlands, October 13, 2003. |
R828169 (Final) |
not available |
| Presentation | Broadbelt LJ. Creating and harnessing complex reaction networks. Presented at the Ernest W. Thiele Lecture, University of Notre Dame, Notre Dame, IN, October 28, 2003. |
R828169 (Final) |
not available |
| Presentation | Khan SS, Zhang Q, Broadbelt LJ. Mechanistic modeling and rate constant estimation of VOC chemistry in the atmosphere. Presented at the Annual Meeting of the American Institute of Chemical Engineers, Indianapolis, IN, November 3-8, 2002. |
R828169 (Final) |
not available |
| Presentation | Khan SS, Zhang Q, Malmgren RD, Wade J, Broadbelt LJ. Engineering environmentally benign solvent systems: mechanistic models of ozone formation in the troposphere. Presented at the Annual Meeting of the American Institute of Chemical Engineers, San Francisco, CA, November 16-21, 2003. |
R828169 (Final) |
not available |
The perspectives, information and conclusions conveyed in research project abstracts, progress reports, final reports, journal abstracts and journal publications convey the viewpoints of the principal investigator and may not represent the views and policies of ORD and EPA. Conclusions drawn by the principal investigators have not been reviewed by the Agency.