High-throughput quantum chemistry and virtual screening for lithium ion battery electrolyte additives

Advances in the stability and efficiency of electronic structure codes along with the increased performance of commodity computing resources has enabled the automated high-throughput quantum chemical analysis of materials structure libraries containing thousands of structures. This allows the comput...

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Veröffentlicht in:	Journal of power sources 2010-03, Vol.195 (5), p.1472-1478
Hauptverfasser:	Halls, Mathew D., Tasaki, Ken
Format:	Artikel
Sprache:	eng
Schlagworte:	Applied sciences Battery Computation Computer science control theory systems Direct energy conversion and energy accumulation Electrical engineering. Electrical power engineering Electrical power engineering Electrochemical conversion: primary and secondary batteries, fuel cells Electrolyte additive Electrolytes Exact sciences and technology Information systems. Data bases Libraries Lithium ion battery Lithium-ion batteries Memory organisation. Data processing Molecular structure Quantum chemistry Screening SEI formation Software
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