Figure shows the resulting activation energy associated with decomposition as a function of the average value of the angle (dihedral or out of plane) obtained via the different set angles and spring constants. The deformation angle used in Figure is the measured deformation level at 300 K, prior to heating-induced chemical reactions. The green star represents the value for a system with no applied external potential. Both external strains result is a reduction of the activation energy for decomposition, which explains the increased reactivity in energetic materials under a dynamical loading that deforms molecules. We find a significantly larger slope for the nitro outof-plane bending deformation, as compared to the torsional deformation. It is interesting to note that the application of MB-SMD using angle values close to the equilibrium values of zero for high spring constants results in an increase in the activation energy, as the molecules become more rigid. To further assess the MB-MC potency of each deformation, Figure shows the decrease in activation energy, referenced from the undeformed case, as a function of the increase in internal energy caused by MB-SMD at 300 K (average energy of the deformed system without counting the energy pentalty of the external biasing potential). Clearly, the out-of-plane deformation of the nitro groups has a stronger effect on facilitating the decomposition of TATB. In S7 of the SI, we fit and compare these results to a simple mechanochemical kinetics model . Lastly, we turn our attention whether MB-MC affects the decomposition path, specifically, the initial step. Several initiation mechanisms have been proposed and studied for TATB. Intramolecular hydrogen transfer from the nitro to amino groups is the primary reaction pathway, it occurs in nearly 100% of initial reactions under thermal insults and the majority of initial reactions for shock insults . Inter-molecular hydrogen transfer is the main alternative reaction pathway for undeformed TATB and the study of chemistry on shear bands in TATB showed an increase of nitro scission reactions .