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

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