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    Theoretical study on alkali-metal doped N3H3 complexes: an in-depth understanding of the origin of electride and alkalide and their large nonlinear optical properties

    By do** the model complexant N3H3 with one or two lithium atoms, the geometrical and electronic structures as well as static electric properties of the resulting Li(N3H3), (N3H3)Li’ and Li(N3H3)Li’ complexes ca...

    Wan-Ming Liang, Zeng-**a Zhao, Di Wu, Wei-Ming Sun in Journal of Molecular Modeling (2015)