1.王宗国, 郭令举, 万萌, 李凯, 刘志威, 郭佳龙, “基于单元素掺杂的TiO2光催化材料数据库”，中国科学数据, 2021,6(1). 

2. Zongguo Wang, Xiaoyu Yang, Ligen Wang, Juan Wang, Mingming Zhang, Xushan Zhao, Jie Ren, and Zhi Zeng. “CE Screen: An energy-based structure screening automatic workflow”, Computational Materials Science, 143(2018):55-62. 

3. Zongguo Wang, Shaojing Qin, and Chuilin Wang, “Properties of single-layer graphene with supercell doped by one defect only”, International Journal of Modern Physics B, 31(2017):1750196.

4. Zong-Guo Wang, Xiao-Yu Yang, Shao-Jing Qin, and Chui-Lin Wang, “Properties of Single-Layer Boron Sheets: First-Principle through MatCloud Platform*”, Communications in Theoretical Physics, 68(2017):125-130.

5. Xiaoyu Yang, Zongguo Wang, Xushan Zhao, Jianlong Song, Mingming Zhang, Haidong Liu, “MatCloud: A high-throughput computational infrastructure for integrated management of materials simulation, data and resources”, Computational Materials Science, 146 (2018): 319-333. 

6. Chen Ling, Qiancheng Wang, Xiaoqian Wang, Zhengjing Zhao, Zongguo Wang, Jingbo Li, Yongjie Zhao, Haibo Jin. “Hole Dopants Disentangling Peierls-Mott Relevance States of VO2 by First-Principles Calculation”, The Journal of Physical Chemistry C, 156(2021)10:5816-5823. 

7. 郭佳龙, 王宗国, 王彦棡, 赵旭山, 宿彦京, 刘志威, “基于计算机技术的材料研发方法概述”, 数据与计算发展前沿，2021, 3(2):120-132. 

8. Qianchen Wang, Chen Ling, Jingbo Li, Hongcai Gao, Zongguo Wang, Haibo Jin. “Experimental and theoretical investigation of Na4MnAl(PO4)3 cathode material for sodium-ion batteries”, Chemical Engineering Journal, 425(2021):130680.