The Electrolyte Genome project: A big data approach in battery materials discovery

Xiaohui Qu, Anubhav Jain, Nav Nidhi Rajput et al.

2015 · Computational Materials Science · 204 citations

We present a high-throughput infrastructure for the automated calculation of molecular properties with a focus on battery electrolytes. The infrastructure is largely open-source and handles both practical aspects (input file generation, output file parsing, and information management) as well as more complex problems (structure matching, salt complex generation, and failure recovery). Using this infrastructure, we have computed the ionization potential (IP) and electron affinities (EA) of 4830 molecules relevant to battery electrolytes (encompassing almost 55,000 quantum mechanics calculation…

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