The systems were then simulated unbiased (in absence of the V wall ). At ambient pressure (0.0001 GPa), the C-H and C-OCH 3 bonds are cleaved after few tens of unbiased-MD steps and the functional groups recombine at the interface forming CH 3 OH. This was observed for all the configurations (ortho, meta and para). The BLG functionalization by -OCH 3 and -H groups do not represent a stable configuration at ambient pressure, i.e. no free-energy minimum is associated to this configuration.