where d AB is the distance between atoms A and B, and d 0 is the reference distance or fixed cut-off parameter (this parameter characterizes the standard bond distance between atoms A and B). The variables p and q in Equation 1 are constants, which were fixed to p = q = 6. simulations. In this work, well-tempered MetaD (wt-MetaD) simulations were used with the deposition rate of the Gaussian hills set to 20 steps. The well-tempering was implemented using a Gaussian height damping factor of ∆T such that the ratio ∆T+T T was equal to 6. We performed two sets of wt-MetaD simulations for each temperature from different initial conditions, which were extracted from the pre-equilibrated BOMD simulations. We confirmed a representative sampling and convergence of the reactant, product, transition state, and free energy differences, particularly for the dissociation of the C-O bond in DIMP on the alumina surface.