Uncovering novel liquid organic hydrogen carriers: a systematic exploration of chemical compound space using cheminformatics and quantum chemical methods

Digital Discovery, 2023, Advance Article
DOI: 10.1039/D3DD00123G, Paper
Open Access Open Access
Hassan Harb, Sarah N. Elliott, Logan Ward, Ian T. Foster, Stephen J. Klippenstein, Larry A. Curtiss, Rajeev Surendran Assary
We present a comprehensive, in silico-based discovery approach to identifying novel liquid organic hydrogen carrier (LOHC) candidates using cheminformatics methods and quantum chemical calculations.
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