Fig. 3. Structure fragment (of 3652 atoms) of four MSWs 2a (bright/dark blue and purple) with four OA dimers (pale purple and green), optimized at the GFN-FF level of theory on a hydrogen terminated graphene monolayer (C₅₆₄₄H₁₉₀). Arrow 1 depicts a methoxybenzoate group, tilted due to steric strain. Arrow 2 indicates an OA molecule pushed out of the plane due to steric interaction.