High-Throughput Models of Conjugated Polymers

Structural models of semiconducting polymers are challenging to generate, validate against experiments and interrogate for novel properties and research hypotheses. Despite their importance, producing a model of reasonable quality requires weeks/months of human and computer time. This situation is totally unsuitable for designing polymers, deriving structure-property relations from large data sets or simply engage with a very dynamic community of synthetic chemists and characterization experts. This lecture explores the recent advances toward high-throughput modelling for polymeric materials and the workflow derived to be deployed over hundreds of different polymers. Methods to extract relevant properties of charge transport will be discussed alongside recent advances in the study of highly doped polymers. As common in our research group, these large scale calculations are used to derive practical generalizations and design rules.