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    Predicting Dinitrogen Activation and Coupling with Carbon Dioxide and Other Small Molecules by Methyleneborane: A Combined DFT and Machine Learning Study by Feiying You (22119041)

    Published 2025
    “…Machine learning analysis suggests that increasing the HOMO–LUMO gap or the charge on the boron atom or decreasing the charge of the nitrogen atom will reduce the reaction energies. …”