As a first step, we performed geometry optimization and a cell relaxation for each anhydrous GO structure (i.e., OGO and RGO) to adjust the lattice parameters a and b after adding the oxygen functional groups that induce a mechanical strain on the graphene surface. Once the GO structures were fully relaxed, 30 ps MD production trajectories have been produced at T = 300 K. The simulations were performed with 0.5 fs time step in the NVT ensemble with canonical sampling through a velocity rescaling (CSVR) thermostat with a time constant of 100 fs.