The use of computational techniques in materials science is currently expanding rapidly due to the better capabilities of computer infrastructure and increasing user friendliness of relevant software. This growth is also experienced for redox-active organic matter aimed at utilization in energy storage and conversion devices. We here cover a range of material modelling technologies – focused on electronic structure calculations and force field methods – which have been applied for these organic materials, targeting a broad range of materials categories and possible applications. We also take a look at how novel computational tools are likely to make an even greater impact on the field in the near future, where they can be used as predictive tools for finding novel relevant molecular systems for electronic applications. It is argued that the versatility of organic materials, possessing relevant properties over very different length scales, make computational tools particularly useful for achieving better performance of their devices.