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