Materials Design by Quantum-Chemical and other Theoretical/Computational Means: Applications to Energy Storage and Photoemissive Materials

The present paper discusses some recent developments in the field of rational design for energy storage and photoemissive materials. Recent and new examples of designer materials for Li-ion and Li-air type batteries with high capacity and energy/power density as well as photoemissive materials with low workfunctions and improved brightness are discussed as illustrative examples of how quantum-chemical and other theoretical computational means can be used for rational materials design.