软件著作：

1, 基于群论和商图的随机晶体结构搜索软件[简称：RG2] (2023SR0515685, 2020SR0295721)。

代表性论文：

1, “First-principles study on the electronic, mechanical and optical properties for silicon allotropes in hexagonal 2–7 stacking orders”, Yalan Wei, Jiaxin Li, XiZhi Shi*, Jin Li, Chaoyu He., Scr. Mater. 219, 114843, 2022.

2, “High-Throughput Screening of Two-Dimensional Planar sp2 Carbon Space Associated with a Labeled Quotient Graph”, Xizhi Shi, Shifang Li, Jin Li*, Tao Ouyang, Chunxiao Zhang, Chao Tang, Chaoyu He*, and Jianxin Zhong, J. Phys. Chem. Lett. 12(47), 11511, 2021.

3, "Complex Low Energy Tetrahedral Polymorphs of Group IV Elements from First Principles", Chaoyu He, Xizhi Shi, S. J. Clark, Jin Li, Chris J. Pickard#, Tao Ouyang, Chunxiao Zhang, Chao Tang, and Jianxin Zhong., Phys. Rev. Lett. 121, 175701, 2018.

4, “Stochastic generation of complex crystal structures combining group and graph theory with application to carbon”, Xizhi Shi, Chaoyu He, Chris J. Pickard, Chao Tang, and Jianxin Zhong, Phys. Rev. B 97, 014104, 2018.