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Fig. 11.


Results of Monte-Carlo simulations for ovalene. Panel a: simulation considering the barriers as per DFT calculations (including site variations; see Table 3), while panel b: results once the aliphatic loss barriers are set to the values from coronene. Panels c and d: channel competition for the results shown in panel b, with panel c showing the competition for the first fragmentation and panel d for the second fragmentation (from ovalene after H2-loss).

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