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The rare event acceleration method BXDE is interfaced in the present workwith the automated reaction discovery method AutoMeKin. To test the efficiencyof the combined AutoMeKin-BXDE procedure, the ozonolysis of a-pinene is studiedin comparison with standard AutoMeKin. AutoMeKin-BXDE locates intermediates andtransition states that are more densely connected with each other andapproximately 50 kcal/mol more stable than those found with standard AutoMeKin.Other than the different density of edges between the nodes, both networks arescale-free and display small-world properties, mimicking the network of organicchemistry. Finally, while AutoMeKin-BXDE finds more transition states thanthose previously reported for O3 + a-pinene, the standard procedure fails tolocate some of the previously published reaction pathways using the samesimulation time of 2.5 ns. In summary, the mixed procedure is very promisingand clearly outperforms the standard simulation algorithms implemented inAutoMeKin. BXDE will be available in the next release of AutoMekin.

Enhancing automated reaction discovery with boxed molecular dynamics in energy space