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  1. No Access

    Article

    Density-functional study of the structures and properties of holmium-doped silicon clusters HoSi n (n = 3–9) and their anions

    The structures and properties of Ho-doped Si clusters, including their adiabatic electron affinities (AEAs), simulated photoelectron spectra (PESs), stabilities, magnetic moments, and charge-transfer character...

    Liyuan Hou, Jucai Yang, Yuming Liu in Journal of Molecular Modeling (2017)

  2. No Access

    Article

    Reexamination of structures, stabilities, and electronic properties of holmium-doped silicon clusters HoSi n (n = 12–20)

    The total energies, growth patterns, equilibrium geometries, relative stabilities, hardnesses, intramolecular charge transfer, and magnetic moments of HoSi n (n = 12–20) cluster...

    Liyuan Hou, Jucai Yang, Yuming Liu in Journal of Molecular Modeling (2016)

  3. No Access

    Article

    Probing the electronic structures and properties of neutral and charged arsenic sulfides [As n S2 (−1,0,+1), n = 1–6] with Gaussian-3 theory

    The structures and energies of neutral and charged arsenic sulfides As n S2 (−1,0,+1) (n = 1–6) were investigated systematically by means of the Gaussian-3 (G3) s...

    Liyuan Hou, Jucai Yang, Hongmei Ning in Journal of Molecular Modeling (2014)