Intermolecular 3D-MoRSE Descriptors for Fast and Accurate Prediction of Electronic Couplings in Organic Semiconductors.

The theoretical rational design of organic semiconductors faces an obstacle in that the performance of organic semiconductors depends very much on their stacking and local morphology (for example, phase domains), which involves numerous molecules. Simulation becomes computationally expensive as intermolecular electronic couplings have to be calculated from density functional theory. Therefore, developing fast and accurate methods for intermolecular electronic coupling estimation is essential.