Resumen:
he 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 -pinene is studied in comparison with standard AutoMeKin. AutoMeKin-BXDE locates intermediates andtransition 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 + -pinene, the standard procedure fails to locatesome 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 imple