We further characterized the structural features of the terphenyl molecules based on the MD trajectories of the PMF global minimum. Figure shows the angle distribution between the long axes of terphenyl molecules in TCB solvent, which quantifies the intermolecular structure between terphenyl dimers. An angle close to 180 0 indicates that the terphenyl molecules are aligned in the same parallel direction, increasing the likelihood of π-π stacking and providing an efficient conductance pathway. For MPP, a bimodal distribution is observed which could arise due to the methyl group leading to an offset in stacking for the dimeric structure. The symmetric geometry of PPP in TCB promotes a more parallel pair structure, ensuring an effective stacked dimeric structure. A similar trend in PMFs and conformational features was observed for peptides in PC solution (Supplementary Figure ). Molecular conformations generated by MD can be used in computationally efficient quantum mechanics (QM) calculations to aid in comparison between theory and experimental results.