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Journal of Molecular Modeling|September 25, 2020
Probing the electronic structures and properties of neutral and charged FeSi<sub>n</sub><sup>(-1,0,+1)</sup> (n = 1-6) clusters using ccCA theoryJun Lu, Qinghua Lu, Jucai YangACS Omega|October 24, 2022
Theoretical Insights into the Geometrical Evolution, Photoelectron Spectra, and Vibrational Properties of YGe <sub></sub> <sup>-</sup> (<i>n</i> = 6-20) Anions: From Y-Linked to Y-Encapsulated StructuresHaibo Wang, Caixia Dong, Jucai YangJournal of Molecular Modeling|March 29, 2020
Structural and electronic properties of nanosize semiconductor HfSi<sub>n</sub><sup>0/-/2-</sup> (n = 6-16) material: a double-hybrid density functional theory investigationCaixia Dong, Jucai Yang, Jun LuJournal of Molecular Modeling|February 18, 2021
Study on the growth behavior and photoelectron spectroscopy of neodymium-doped silicon nanoclusters NdSi<sub>n</sub><sup>0/-</sup> (n = 8-20) with a double-hybrid density functional theoryXueyan Dong, Zhaofeng Yang, Jucai YangACS Omega|January 29, 2024
Structural Growth Pattern, Electronic Configurations, and Spectral and Thermochemistry Properties of ZrSn<sub></sub><sup>0/-/2-</sup> (<i>n</i> = 4-17) Nanoscale Compounds: A Systematic Study Using Density Functional TheoryYanpeng Zhang, Jucai Yang, Caixia DongJournal of Molecular Modeling|July 30, 2016
Reexamination of structures, stabilities, and electronic properties of holmium-doped silicon clusters HoSi n (n = 12-20)Liyuan Hou, Jucai Yang, Yuming LiuInorganic Chemistry|October 2, 2018
Structural Stability and Evolution of Scandium-Doped Silicon Clusters: Evolution of Linked to Encapsulated Structures and Its Influence on the Prediction of Electron Affinities for ScSi <sub>n</sub> ( n = 4-16) ClustersYuming Liu, Jucai Yang, Lin ChengThe Journal of Physical Chemistry. A|September 24, 2008
A Gaussian-3 theoretical study of small silicon-lithium clusters: electronic structures and electron affinities of SinLi(-) (n = 2-8)Dongsheng Hao, Jinrong Liu, Jucai YangJournal of Molecular Modeling|February 12, 2014
Probing the electronic structures and properties of neutral and anionic ScSi(n)((0,-1)) (n = 1-6) clusters using ccCA-TM and G4 theoryJun Lu, Jucai Yang, Yali Kang, et al.Journal of Molecular Modeling|April 7, 2025
Theoretical study on the structures and properties of neutral and anionic molecular clusters Y<sub>6</sub>S<sub>n</sub><sup>0/-</sup> (n = 1-12)Xinchun Wu, Jucai Yang, Yaqing Chen, et al.Pageof 5