Self-Assembled Polythiophene-Based Nanostructures: Numerical Studies

This review highlights recent advances achieved by different groups with various molecular simulation approaches for the prediction and fine-tuning of the supramolecular organization of thiophene derivatives, oligo- and polythiophenes. The focus is on functionalized oligo- and polythiophenes, including bio-inspired thiophene/ peptide copolymers ("molecular chimeras"). The subject matter of the article is divided up into subsections covering electronic and structural properties of single molecules, solution and solid-state self-assembly, amorphous polythiophene and polymer blends, thiophene-based nanomechanical devices, self-organization on substrates and applications. A number of examples are used to provide experimental data with which to compare the theoretical predictions.