16. Guang Zhou, Hongling Liu, Zhongyun Ma*, Hengfeng Li, Yong Pei, “Spatially confined Li-oxygen interaction in the tunnel of α-MnO2 catalyst for Li-air battery: a first-principles study”, J. Phys. Chem. C, 2017, 120, 16193-16200.  

15. Zhongyun Ma, Pu Wang, Lin Xiong, and Yong Pei*, “Thiolate-protected gold nanoclusters: structural prediction and the understandings of electronic stability from first principles simulations”, WIREs Computational Molecular Science, 2017, e1315. DOI: 10.1002/wcms.1315.

14. Lin Xiong, Baoliang Peng, Zhongyun Ma, Pu Wang and Yong Pei, “A ten-electron (10e) thiolate-protected Au29(SR)19 cluster: structure prediction and a ‘gold-atom insertion, thiolate-group elimination’ mechanism”, Nanoscale, 2017, 9, 2895-2902.

13. Shuang Chen, Lin Xiong, Shuxin Wang, Zhongyun Ma, Shan Jin, Hongting Sheng, Yong Pei*, and Manzhou Zhu*, “Total Structure Determination of Au21(S-Adm)15 and Geometrical/Electronic Structure Evolution of Thiolated Gold Nanoclusters”, J. Am. Chem. Soc., 2016, 138 (34), 10754–10757.

12. Zhongyun Ma, P. Wang, and Y. Pei*, "Geometric structures, electronic structure and optical absorption properties of one-dimensional thiolate-protected gold clusters containing a quasi-face-centered-cubic (quasi-fcc) Au-core: a density-functional theoretical study", Nanoscale, 2016, 8, 17044-17054.

11. Zhongyun Ma, P. Wang, G. Zhou, J. Tang, H. Li and Y. Pei*, "Correlating the structure and optical absorption properties of Au76(SR)44 cluster", The Journal of Physical Chemistry C, 2016, 120,13739-13748.

10. D. Li*, Zhongyun Ma, Y. Li, J. Xu, K. Xie, "High temperature property of all-solid-state thin film lithium battery using LiPON electrolyte", Materials Letters, 2014, 134, 237-239.

9. T. Zhang, Zhongyun Ma, L. Wang, J. Xi, and Z. Shuai*, "Interface electronic structures of reversible double-docking self-assembled monolayers on Au(111) surface", Phil. Trans. R. Soc. A, 2014, 372, 20130028.

8. F. Rissner, ZhongYun Ma, O. T. Hofmann, C. Slugovc, Z. Shuai* and E. Zojer*, "Radical self-assembled monolayers on Au(111) formed by the adsorption of closed-shell molecules.", J. Mater. Chem., 2012, 22, 4269-4272.  （并列一作）

7. Enrico Clementi*, Giorgina Corongiu (著); 帅志刚*, 马忠云, 张天, 尚远 (译), "从原子到大分子体系的计算机模拟-计算化学50年", 化学进展, 2011, 23, 1795-1830.

6. ZhongYun Ma, F. Rissner, L. Wang, G. Heimel, Q., Z. Shuai and E. Zojer, "Electronic Structure of Pyridine-based Self-Assembled Monolayers on Flat Au(111) Surfaces: Extended Charge Rearrangement and Fermi Level Pinning", Physical Chemistry Chemical Physics, 2011, 13, 9747-9760.

5. LinJun Wang, G. M. Rangger, ZhongYun Ma, Q. Li, Z. Shuai*, and E. Zojer*, and G. Heimel, "Is There A Au-S Bond Dipole in Self-assembled Monolayers on Gold?", Physical Chemistry Chemical Physics 2010, 12, 4287-4290.

4. LinJun Wang, G. M. Rangger, L. Romaner, G. Heimel, T. Bucko, ZhongYun Ma, Q. Li, Zhigang Shuai*, and E. Zojer*, "Electronic Structure of Self-Assembled Monolayers on Au(111) Surfaces: The Impact of Backbone Polarizability", Adv. Funct. Mater. 2009, 19, 3766-3775.

3. Xiao-Yuan Liao, S.-G. Wang, Zhong-Yun Ma, J. Wang, Y.-W. Li, and H. Jiao*, "Density Functional Theory Study of H2 Adsorption on the (100), (001) and (010) Surfaces of Fe3C", Journal of Molecular Catalysis A: Chemical 2008, 292, 14-20.

2. Zhong-Yun Ma, C. Huo, X.-Y. Liao, Y.-W. Li, J. Wang, and H. Jiao*, "Density Functional Theory Study of CO and Hydrogen Co-adsorption on the Fe(111) Surface", The Journal of Physical Chemistry C 2007, 111, 4305-4314.

1. Xiao-Yuan Liao, D.-B. Cao, S.-G. Wang, Zhong-Yun Ma, Y.-W. Li, J. Wang, and H. Jiao*, "Density Functional Theory Study of CO Adsorption on the (100), (001) and (010) Surfaces of Fe3C", Journal of Molecular Catalysis A: Chemical 2007, 269, 169-178.