Use of Molecular Modelling for the Understanding of Self-Assembly Processes in Supramolecular Polymers. Data in support of Doctoral thesis

There is an increasing need to further improve and obtain new materials for biomedical and technological applications. The tools and intricacies of material discovery and design have been exponentially multiplying, especially in recent years, opening the way for new discoveries for next generation materials. This dataset supports thesis investigations in silico conjugated organic supramolecular assemblies with the use of selected tools at the molecular level.