1. Chun-Xiang Zhao, Chun-Yao Niu*, Zhi-Jie Qin, Xiao Yan Ren, Jian-Tao Wang, Jun-Hyung Cho & Yu Jia; H18 Carbon: A New Metallic Phasewith sp2-sp3 Hybridized Bonding Network. Scientific Reports 6, 21879 (2016) (通讯作者)
2. Xiao-Yan Ren, Chun-Yao Niu*, Wei-Guang Chen, Ming-Sheng Tange and Jun-Hyung Cho; Energetics and kinetics of Cu atoms and clusters on the Si(111)-7x7 surface: first-principles calculations. Phys.Chem.Chem.Phys., 18, 18549 (2016) (通讯作者)
3. Weiyang Yu, Zhili Zhu, Shengli Zhang, Xiaolin Cai, Xiangfu Wang, Chun-Yao Niu*, and Wei-Bing Zhang;Tunable electronic properties of GeSe/phosphorene heterostructure from firstprinciples study. Appl. Phys. Lett. 109 103104 (2016) (通讯作者)
4. Chenhui Li, Seho Yi, Congxin Xia, Ping Cui, Chunyao Niu, Jun-Hyung Cho, Yu Jia, and Zhenyu Zhang. Dimensionality and Valency Dependent Quantum Growth of Metallic Nanostructures: A Unified Perspective. Nano Lett.16 6628-6635 (2016)
5. Jia-Qi Wang, Chun-Xiang Zhao, Chun-Yao Niu*, Qiang Sun and Yu Jia; C20?T carbon: a novel superhard sp3 carbon allotrope with large cavities. J. Phys.: Condens. Matter 28,475402 (2016) (通讯作者)
6. Xiao-YanRena, Chun-XiangZhao, Chun-YaoNiu*, Jia-QiWang, YuJia, Jun-HyungCho;First-principles study of the crystal structures and physical properties of H18-BN and Rh6-BN. Physics Letters A 380,3891 (2016) (通讯作者)
7. Chun-Yao Niu, Xin-Quan Wang, Jian-Tao Wang; New metallic carbon allotropy in sp3 Bonding networks. Journal of chemical physics 140, 054514 (2014)
8. Chun-Yao Niu and Jian-Tao Wang; Three-dimensional three-connected tetragonal BN: Ab initio calculations.Physics Letters A 378, 2303 (2014)
9. Chun-Yao Niu and Jian-Tao Wang; Adsorption and dissociation of oxygen molecules on Si(111)-(7×7) surface. Journal of chemical physics 139, 194709 (2013)
10. Chun-Yao Niu, Jian-Tao Wang, En-ge Wang, and Chang-feng Chen; Size-selective self-assembly of magnetic Mn nanoclusters on Si(111); Journal of chemical physics 138, 164705 (2013)
11. Chun-Yao Niu and Jian-Tao Wang; Magnetic and electronic properties of Cr, Mn, and Fe adatoms on Si(001): A first-principles study ; Solid state communications 152, 127-131 (2012)
12. Chun-Yao Niu and Jian-Tao Wang; Adsorption of Au and Pt dimers on Ge(001) and Si(001): A first-principles study ; Solid state communications 151, 655-658 (2011)