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RESEARCH PAPER · Journal of Chemical Information and Modeling · 2024

Emin: A First-Principles Thermochemical Descriptor for Predicting Molecular Synthesizability

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Open in your workspace →Saved 2026-10-12 · complete coverage
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Emin: A First-Principles Thermochemical Descriptor for Predicting Molecular SynthesizabilityOriginalSynthetic accessibility scoring and its application to the high-throughput design of energetic molecules7Accurate Dehydrogenation Enthalpies Dataset for Liquid Organic Hydrogen Carriers10Discovery of hydrogen storage molecules using large language models and machine learning0Informatics for thermodynamics: Stability to synthesizability0Accelerating the Transformation of Highly Energetic Molecules from “on Paper” to Synthesizable Targets: Synthetic Accessibility Assessment with Scoring Models0

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  1. Synthetic accessibility scoring and its application to the high-throughput design of energetic molecules

    Journal of Materials Chemistry A · 2025-01-01

    Yining Zhang, Zhixiang Zhang, Linyuan Wen, Yingzhe Liu

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  2. Accurate Dehydrogenation Enthalpies Dataset for Liquid Organic Hydrogen Carriers

    Scientific Data · 2025-01-29

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

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  3. Discovery of hydrogen storage molecules using large language models and machine learning

    Digital Discovery · 2026-01-01

    Hassan Harb, Magali S. Ferrandon, Timothy A. Goetjen, Seryeong Lee, Omar K. Farha, Massimiliano Delferro, Rajeev S. Assary

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  4. Informatics for thermodynamics: Stability to synthesizability

    Elsevier eBooks · 2026-01-01

    Krishna Rajan

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  5. Accelerating the Transformation of Highly Energetic Molecules from “on Paper” to Synthesizable Targets: Synthetic Accessibility Assessment with Scoring Models

    The Journal of Physical Chemistry A · 2026-03-18

    Y. L. Zhang, Xiaokai He, Chao Chen, Linyuan Wen, Tao Yu, Guojin Li, Xiaoyan Wang, Zhixiang Zhang, Yingzhe Liu

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