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, direct electroreduction (electrolysis) and plasma synthesis. Correlating experimental, ab initio and multi-scale simulation as well as machine learning techniques is central to our mission: Development and
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. Toher, and S. Curtarolo, Coordination corrected ab initio formation enthalpies, Nature Partner Journal Computational Materials 5, 59 (2019). doi.org/10.1038/s41524-019-0192-1 A comprehensive overview of
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electronic conductivity of cathodes. Ab initio-based approaches (such as DFT, AIMD, ab initio thermodynamics and kinetics) will be applied to perform a rapid and reliable screening of various compositions in
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, ab initio and multi-scale techniques are central to our mission: Development and application of advanced simulation techniques to explore and identify the fundamental structures and mechanisms