Workshop on Screening and Optimization of Optoelectronic Materials

Introduction

Rapid advancements in quantum theory, computer science and computational power brought about tremendous developments in materials research. Yet the impact of modelling in industrial R&D is somewhat hindered by unclear connection between calculated and experimental parameters, complexity of the calculations and tedious analysis. Towards the resolution of these problems we discuss how a combination of combinatorial chemistry, quantum chemistry and automated calculation workflows provide the basis for rational materials design via virtual screening of molecular materials.