Materials Design by Quantum-Chemical and other Theoretical/Computational Means: Applications to Energy Storage and Photoemissive Materials
arXiv:1312.0699
Abstract
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.
arXiv commentAccepted in the proceedings of the ISTCP-8 congress in IJQC