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Károly Németh Materials design by quantum-chemical and other theoretical/computational means: Applications to energy storage and photoemissive materials International Journal of Quantum Chemistry 114

Version of Record online: 4 FEB 2014 | DOI: 10.1002/qua.24616

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Rational materials design is an emerging field of applied quantum and theoretical chemistry. It accelerates the delivery of novel functional materials in important technological areas, such as energy storage, photon/electron conversion and others. This perspective discusses some recent developments in materials design for electrochemical energy storage and photoemissive materials and provides examples of design approaches to versatile problems as well as outlook to follow up research.

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