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    Application of borophene as catechol sensor: a computational study

    The efficacy of borophene (BP) as catechol (CC) sensor was explored using density functional theory (DFT) method. All calculations were performed at B3LYP level of theory and 6–31 + G(d) basis set employing th...

    Ruoyu Yang, Chao Wu, Saeideh Ebrahimiasl in Journal of Molecular Modeling (2021)