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
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.
Topics & Concepts
CheminformaticsQuantum chemicalChemical spaceIn silicoChemistryHydrogenNanotechnologyDrug discoveryComputational chemistryMaterials scienceOrganic chemistryMoleculeBiochemistryGeneMachine Learning in Materials ScienceComputational Drug Discovery MethodsVarious Chemistry Research Topics