“…By nature, these comprise intramolecular polar bonds. Therefore, electrostatic dipole and multipole interactions play an important role in structure formation. , Likewise, hydrogen bonds can be a dominant factor in molecular self-assembly. , In addition to these interactions of permanent charges, mutual polarization and dispersion interactions contribute substantially. All of these are particularly important for molecules on solid surfaces such as metals, as the pairwise interaction magnitude may vary considerably for molecule–molecule and molecule–substrate. , Yet, predicting the self-assembled structure for a given material combination, based on a known molecular and substrate structure, remains one of the major challenges, as a reliable hierarchical ranking of the governing interaction energies based on empirical knowledge is not sufficiently possible.…”