Electron transport calculations provide a powerful tool to validate experimentally observed conductance behavior . NEGF-DFT simulations were performed for methyl substituted amino-p-terphenyl derivatives in a stacked dimer geometry, corresponding to the low conductance state characterized by non-covalent intermolecular interactions (Supporting Information Section S1). For PPP, NEGF-DFT calculations were further carried out for the proposed high conductance state involving Au-C covalent linkages. Transmission plots for the stacked dimeric structures for PPP, PPM, and PMP show qualitatively similar behavior (Supplementary Figure ). Comparing the transmission values at the Fermi energy level (Figure ) shows that MPP exhibits lower conductance compared to the other derivatives, in both experiments and NEGF-DFT calculations. These results suggest that the presence of a methyl group at the terminal para position on the phenyl ring opposite to the amine can cause an offset in stacked molecular conformation. These results also support experimental results suggesting that the low conductance state arises due to non-covalent dimeric interactions.