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Journal of Molecular Modeling|December 28, 2017
Probing structure, thermochemistry, electron affinity, and magnetic moment of thulium-doped silicon clusters TmSi <sub>n</sub> (n = 3-10) and their anions with density functional theoryXintao Huang, Jucai YangJournal of Molecular Modeling|May 25, 2015
Small copper-doped silicon clusters CuSin (n = 4-10) and their anions: structures, thermochemistry, and electron affinitiesLin Lin, Jucai YangACS Omega|April 19, 2021
Thermochemical Properties and Growth Mechanism of the Ag-Doped Germanium Clusters, AgGe <i></i> <sup>λ</sup> with <i>n</i> = 1-13 and λ = -1, 0, and +1Bin Liu, Jucai YangJournal of Molecular Modeling|November 7, 2015
Study on electronic structures and properties of neutral and charged arsenic sulfides [As n S3 ((-1,0,+1)), n =1-6] with the Gaussian-3 schemeBin Liu, Jucai YangJournal of Molecular Modeling|May 10, 2017
Stability and electronic properties of praseodymium-doped silicon clusters PrSin (n = 12-21)Yutong Feng, Jucai YangMolecules (Basel, Switzerland)|May 14, 2025
Geometrical Evolution Pattern and Spectroscopic Properties of Terbium-Doped Germanium Anionic TbGe<i></i> (<i>n</i> = 6-17) Nanoclusters: From Tb-Lined to Tb-Encapsulated StructuresChenliang Hao, Jucai YangJournal of Molecular Modeling|September 16, 2014
Probing the electronic structures and properties of neutral and charged arsenic sulfides [Asn S₂ (⁻¹,⁰,⁺¹), n = 1-6] with Gaussian-3 theoryLiyuan Hou, Jucai Yang, Hongmei NingSpectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|December 23, 2025
Structural growth pattern and spectroscopic properties of samarium-doped germanium SmGe<sub>n</sub> (n = 6-20) nanoclusters: Sm-substituted and Sm-linked structuresChenliang Hao, Jucai Yang, Xiaojun LiJournal of Molecular Modeling|March 15, 2017
Density-functional study of the structures and properties of holmium-doped silicon clusters HoSi <sub>n</sub> (n = 3-9) and their anionsLiyuan Hou, Jucai Yang, Yuming LiuThe Journal of Physical Chemistry. A|June 25, 2011
Probing the electronic structure and property of neutral and charged arsenic clusters (As(n)(+1,0,-1), n≤8) using Gaussian-3 theoryGang Liang, Qiang Wu, Jucai YangPageof 5