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M. Frenklach

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Aug 2026

Can the outcome of an aromatic edge migration be predicted on-the-fly?

Kinetic Monte Carlo (kMC) simulations of polycyclic aromatic hydrocarbon (PAH) growth require on-the-fly evaluation of equilibrium constants (Keq) for aromatic edge migration reactions. Here we investigate whether Keq values for five- and seven-membered ring migration reactions can be predicted from molecular structura...

M. Frenklach, A. Mebel · 0 citations

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