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1. Tanyuan Wang, Jiashun Liang, Zhonglong Zhao, Shenzhou Li, Gang Lu, Zhengcai Xia, Chao Wang, Jiahuan Luo, Jiantao Han, Cheng Ma*, Yunhui Huang* and Qing Li*, Sub-6 nm Fully Ordered L10-Pt-Ni-Co Nanoparticles Enhance Oxygen Reduction via Co Doping Induced Ferromagnetism Enhancement and Optimized Surface Strain. Adv. Energy Mater., 2019, 10.1002/aenm.201803771. (if = 21.875)
2. Zhonglong Zhao and Gang Lu*, Cu-Based Single-Atom Catalysts Boost Electroreduction of CO2 to CH3OH: First-Principles Predictions. J. Phys. Chem. C, 2019, 123, 4380–4387. (if = 4.484)
3. Anqi Wang†, Zhonglong Zhao† (†Equal contribution), Di Hu, Junfeng Niu, Man Zhang, Kai Yan*, and Gang Lu*, Tuning the oxygen evolution reaction on a nickel-iron alloy via active straining. Nanoscale, 2019, 11, 426-430. (if = 7.233)
4. Zhonglong Zhao and Gang Lu*, Computational Screening of Near-Surface Alloys for CO2 Electroreduction. ACS Catal., 2018, 8, 3885–3894. (if = 11.384)
5. Zhonglong Zhao, Zhengzheng Chen, and Gang Lu*, Computational Discovery of Nickel-Based Catalysts for CO2 Reduction to Formic Acid. J. Phys. Chem. C, 2017, 121, 20865–20870. (if = 4.484)
6. Wenbo Li, Xiaoli Huang, Kuo Bao, Zhonglong Zhao, Yanping Huang, Lu Wang, Gang Wu, Bo Zhou, Defang Duan, Fangfei Li, Qiang Zhou, Bingbing Liu, and Tian Cui*, A Novel High-Density Phase and Amorphization of Nitrogen-Rich 1H-Tetrazole (CH2N4) under High Pressure. Sci. Rep., 2017, 7, 39249. (if = 4.122)
7. Zhonglong Zhao, Zhengzheng Chen, Xu Zhang, and Gang Lu*, Generalized Surface Coordination Number as an Activity Descriptor for CO2 Reduction on Cu Surface. J. Phys. Chem. C, 2016, 120, 28125–28130. (if = 4.484)
8. Zhonglong Zhao, Kuo Bao, Fubo Tian, Defang Duan, Bingbing Liu, and Tian Cui*, Potentially superhard hcp CrN2 compound studied at high pressure. Phys. Rev. B, 2016, 93, 214104. (if = 3.813)
9. Hongyu Yu, Defang Duan, Hanyu Liu, Ting Yang, Fubo Tian, Kuo Bao, Da Li, Zhonglong Zhao, Bingbing Liu, and Tian Cui*, Ab initio molecular dynamic study of solid-state transitions of ammonium nitrate. Sci. Rep., 2016, 6, 18918. (if = 4.122)
10. Zhonglong Zhao, Kuo Bao, Fubo Tian, Defang Duan, Bingbing Liu, and Tian Cui*, Phase Diagram, Mechanical Properties, and Electronic Structure of Nb-N Compounds under Pressure. Phys. Chem. Chem. Phys., 2015, 17, 22837-22845. (if = 3.906)
11. Zhonglong Zhao, Kuo Bao, Defang Duan, Fubo Tian, Yanping Huang, Hongyu Yu, Yunxian Liu, Bingbing Liu, and Tian Cui*, The low coordination number of nitrogen in hard tungsten nitrides: a first-principles study. Phys. Chem. Chem. Phys., 2015, 17, 13397-13402. (if = 3.906)
12. Zhonglong Zhao, Kuo Bao, Defang Duan, Fubo Tian, Bingbing Liu, and Tian Cui*, Effects of magnetic ordering and electron correlations on the stability of FeN. RSC Adv., 2015, 5, 31270-31274. (if = 2.936)
13. Youchun Wang, Fubo Tian, Yunzhou Lv, Da Li, Defang Duan, Xiaojing Sha, Yunxian Liu, Zhonglong Zhao, Ting Yang, Bingbing Liu, and Tian Cui*, Crystal structures and properties of nitrogen oxides under high pressure. RSC Adv., 2015, 5, 103373-103379.
14. Yanping Huang, Xiaoli Huang, Wenbo Li, Lu Wang, Gang Wu, Zhonglong Zhao, Defang Duan, Kuo Bao, Qiang Zhou, Bingbing Liu, and Tian Cui*, Pressure-induced structural changes in NH4Br. J. Chem. Phys., 2015, 143, 064505.
15. Lu Wang, Xiaoli Huang, Da Li, Fangfei Li, Zhonglong Zhao, Wenbo Li, Yanping Huang, Gang Wu, Qiang Zhou, Bingbing Liu, and Tian Cui*, Pressure-Induced Amorphization and Recrystallization of SnI2. J. Phys. Chem. C, 2015, 119, 19312−19317.
16. Yunxian Liu, Xiaoli Huang, Defang Duan, Fubo Tian, Hanyu Liu, Da Li, Zhonglong Zhao, Xiaojing Sha, Hongyu Yu, Huadi Zhang, Bingbing Liu, and Tian Cui*, First-principles study on the structural and electronic properties of metallic HfH2 under pressure. Sci. Rep., 2015, 5, 11381.
17. Pugeng Hou, Xiusong Zhao, Fubo Tian, Da Li, Defang Duan, Zhonglong Zhao, Binhua Chu, Bingbing Liu, and Tian Cui*, High pressure structures and superconductivity of AlH3(H2) predicted by first principles. RSC Adv., 2015, 5, 5096.
18. Pugeng Hou, Fubo Tian, Da Li, Zhonglong Zhao, Defang Duan, Huadi Zhang, Xiaojing Sha, Bingbing Liu, and Tian Cui*, Ab initio study of germanium-hydride compounds under high pressure. RSC Adv., 2015, 5, 19432.
19. Zhonglong Zhao, Kuo Bao, Da Li, Defang Duan, Fubo Tian, Xilian Jin, Changbo Chen, Xiaoli Huang, Bingbing Liu, and Tian Cui*, Nitrogen concentration driving the hardness of rhenium nitrides. Sci. Rep., 2014, 4, 4797. (if = 4.122)
20. Zhonglong Zhao, Kuo Bao, Defang Duan, Xilian Jin, Fubo Tian, Da Li, Bingbing Liu, and Tian Cui*, Ideal Stoichiometric Technetium Nitrides under Pressure: A First-Principles Study. J. Superhard Mater., 2014, 36, 288-295. (if = 0.633)
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