This thesis explores the use of computational methods for discovering new TADF molecules, with a focus on developing a high-throughput virtual screening workflow that reduces costs and time associated with experimental screening. Using methods like STONED and SYBA, diverse molecule libraries were generated and evaluated to identify promising candidates for further investigation. The study also examines the challenges of using computational methods, such as discrepancies and limitations with computationally efficient methods. Modifications were made to parent molecules based on ΔSCF calculations and similarity map analysis. Overall, this study provides valuable insights into the use of computational methods for TADF molecule design and offers guidance for future research aimed at designing new TADF materials.