For the PEDOT-PSS complex, 200 starting geometries were generated using the PACKMOL software package. In a first step, they were optimized using a crude parameterized force field (FF) approach and were ranked according to their respective FF energy. The first twenty most stable structures were then relaxed at the B97-D/6-31G(d,p) level of theory, using the Gaussian software package. For the sake of computational cost effectiveness, it is important to mention that the PSS -pentamers were substituted by a single p-toluene-sulphonate unit. For D-sorbitol, three different starting structures were optimized. Note that relative stabilities of the different conformations were determined at the B97X-D/def2-TZVPD //B97-D/6-31G(d) level to reduce any artifacts arising from basis set superposition error. According to the Boltzmann distribution, the most stable conformation was found to have a population of 99%. As such, only the most stable conformation was used for analysis of the charges.