Uncovering novel liquid organic hydrogen carriers: a systematic exploration of chemical compound space using cheminformatics and quantum chemical methods
作者
Hassan Harb,Sarah N. Elliott,Logan Ward,Ian Foster,Stephen J. Klippenstein,Larry A. Curtiss,Rajeev S. Assary
出处
期刊：Digital discovery [Royal Society of Chemistry] 日期：2023-01-01卷期号：2 (6): 1813-1830被引量：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.
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