To calculate these properties, the hexamers (built from the monomer SMILES) first underwent force field geometry optimization with MMFF94 49 using OpenBabel , and then further geometry optimization with GFN2-xTB (xTB version 6.4.1). The polarizabilities were extracted from the GFN2-xTB calculation. To calculate the optical bandgap, simplified time-dependent-DFT-xTB (sTD-DFT-xTB) was performed up to 5 eV. This was performed with the sTDA-xTB package, version 1.0 for xTB for sTDA and sTDA 55 version 1.6.2. The solvation energies in water and hexane were calculated using GFN2-xTB with the ALPB solvation models. The solvation energy ratio was calculated as: Solvation energy ratio = (G