In macromolecules, there are numerous examples where structure dictates function including electronic conductivity of conjugated polymer materials. To elucidate the structure of doped and excited conjugated polymers we developed a multiscale model that captures electronic structure rearrangement and stochastically generates polymer chain conformations.

Two forthcoming publications will expand upon the impact of doping and excitation on conjugated polymer structure and the model/code (see above) used to generate chain conformations. Please check back early in the new year for updates.