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

Authors: Hassan Harb, Sarah N. Elliott, Logan Ward, Ian Foster, Stephen J. Klippenstein, Larry A. Curtiss, Rajeev S. Assary - Digital Discovery 2023 cited by 17

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.