We are hereby presenting a didactic concept for an advanced lab course that focuses on the design of donor materials for organic solar cells. Its research-related and competence-based approach qualifies the students to independently and creatively apply computational methods and to profoundly and critically discuss the results obtained. The high degree of multidisciplinarity and the diversity of both the field of materials modeling and the students are considered within a modularized structure that allows the students to advance according to their individual abilities and interests. On the basis of our experience, through a hands-on format, it is possible to effectively capture the students' intrinsic interest in this research field and prepare them for their future work in academia and industry.