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2023•Digital DiscoveryOpen access

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

Hassan Harb, Sarah N. Elliott, Logan Ward, Ian Foster, Stephen J. Klippenstein, Larry A. Curtiss, Rajeev S. Assary

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Abstract

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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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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OpenAlex reports 18 citations for this work. Citation counts describe recorded attention and do not establish research quality.

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Available abstract

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.

Key concepts: Cheminformatics, Quantum chemical, Chemical space, In silico, Chemistry, Hydrogen, Nanotechnology, Drug discovery

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