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    Density functional theory study on the reaction mechanism of Ni+-catalysed cyclohexane dehydrogenation

    A detailed theoretical analysis of the mechanism of chemical bond activation in cyclohexane catalysed by the atomic transition-metal cation Ni+ was performed by density functional theory/Hartree–Fock method (B3LY...

    Yongning Yuan, Nini Yuan, Tuo Guo, Hongcun Bai, Hongqiang **a… in Structural Chemistry (2022)