The need for clean and affordable energy demands the development and improvement of alternative energy sources. Solution-processed oligomer-based organic photovoltaic materials are promising candidates for next-generation solar cells due to their low-cost potential, ease of fabrication, and tunable characteristics. This project explores the structure-morphology relationship, and then uses knowledge gained to employ a screening and iterative design approach.  The goal is to predict the performance of oligomer-based organic solar cell performance and to accelerate the discovery of new materials. The project unites computational, synthetic, and device construction and characterization to accelerate development of these materials. A tiered computational approach for multiscale morphology modeling of oligomeric donor material is being developed, using a combination of rapid sampling and accurate ranking techniques using integrated electronic structure calculations, crystal structure prediction, molecular dynamics (MD) simulations, and charge transport calculations. From vast libraries of candidate molecules, the performance of new high-performance devices is screened computationally to predict promising molecules to be used to create and test devices and then improve performance of these devices.