Shumaila S. Khan, Ph.D.

multiscale modeling, complex kinetics modeling, environmental catalysis, novel biochemical pathways, and polymerization/depolymerization kinetics

Linda J. Broadbelt	grad student	2005	Northwestern
(Computational chemistry and mechanistic modeling of atmospheric chemistry: Models of alkane and oxygenate chemistry.)

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Khan SS, Yu X, Wade JR, et al. (2009) Thermochemistry of radicals and molecules relevant to atmospheric chemistry: Determination of group additivity values using G3//B3LYP Theory Journal of Physical Chemistry A. 113: 5176-5194
Khan SS, Zhang Q, Broadbelt LJ. (2009) Automated mechanism generation. Part 1: Mechanism development and rate constant estimation for VOC chemistry in the atmosphere Journal of Atmospheric Chemistry. 63: 125-156
Khan SS, Broadbelt LJ. (2009) Automated mechanism generation. Part 2: Application to atmospheric chemistry of alkanes and oxygenates Journal of Atmospheric Chemistry. 63: 157-186
Khan SS, Broadbelt LJ. (2004) A group additivity approach for the prediction of wavelength-dependent absorption cross-sections Atmospheric Environment. 38: 1015-1022
Kruse TM, Woo OS, Wong HW, et al. (2002) Mechanistic modeling of polymer degradation: A comprehensive study of polystyrene Macromolecules. 35: 7830-7844