A series of MD simulations was performed to elucidate the dimeric interactions between methyl substituted amino-p-terphenyl derivatives. For each terphenyl derivative, a pair of molecules was simulated in TCB and PC solvents, and the separation distance between their center-of-mass (COM) positions was systematically varied to provide molecular insights from both energetic and conformational perspectives (Supporting Information Section S1). The potential mean force (PMF) as a function of the separation distance between the COM of terphenyl pairs in solution was assessed using umbrella sampling and the weighted histogram analysis method (WHAM) . The PMFs of PPP, MPP, and PPM in TCB solution exhibit similar profiles, with the global minima located at a separation distance of 5.1 Å (Figure ). The corresponding binding energies (Supplementary Table ) between two terphenyl molecules is 0.63 ± 0.04 kBT for PPP, 0.68 ± 0.05 kBT for MPP, and 0.79 ± 0.04 kBT for PPM, where T is the absolute temperature at 300 K. On the other hand, the global minimum of PMP is situated at a separation distance of 5.9 Å with a binding energy of 0.19 ± 0.05 kBT due to the non- planar intramolecular conformation and steric hinderance caused by its methyl group at the middle phenyl ring (Supplementary Figure ). The observed binding energies for the terphenyl derivatives are below 1 kBT, which is consistent with results from the temperature-dependent STM-BJ experiments.