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Application of Chemical Graph Theory to PAH Isomer Enumeration and Structure in Laser Desorption/Ionization Mass Spectrometry Studies of Particulate from an Ethylene Diffusion Flame

A follow on paper to the "The Molecular Composition of Soot" paper published in Angewandte Chemie has been accepted for publication in the Proceedings of the Combustion Institute.   Group co-authors include Shellie Golden, Jennifer Giaccai, Andrew Kamischke, and Houston Miller.  Other GW authors include Akos Vertes and Andrew Korte. Here, we expand on the application of Chemical Graph Theory to isomer enumeration and validate our findings with group additivity and DFT thermodynamic calculations.

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