30. Ma, Sicong*; Cao, Yanwei†; Shi, Yun-Fei; Shang, Cheng; He, Lin*; Liu, Zhi-Pan*; Data-driven discovery of active phosphine ligand space for cross-coupling reaction, Chem. Sci. 2024, 15, 13359-13368. 

29. Yao, Zhuo-Yan; Ma, Sicong*; Liu, Zhi-Pan*; Active Sites and Reaction Mechanisms of COx hydrogenation on Zinc-based Mixed Oxide Catalysts, Sci. China Chem. 2024, 

28. 谢欣恬; 马思聪; 李晔飞; 商城*; 刘智攀*; 基于机器学习势函数的理论模拟在本科生教学实验课设计中的应用, 大学化学 2024, 

27. Xie, Xin-Tian; Yang, Zheng-Xin; Chen, Dongxiao; Shi, Yun-Fei; Kang, Pei-Lin; Ma, Sicong; Li, Ye-Fei; Shang, Cheng*; Liu, Zhi-Pan*; LASP to the Future of Atomic Simulation: Intelligence and Automation, Precis. Chem. 2024, 

26. Yuan, Desheng; Ma, Sicong; Kong, Xiao; Zhang, Chi; Chen, Lin; Yang, Chengsheng; Wang, Lihua; Liu, Zhen; Ye, Lin; Liu, Yongmei; Ma, Rui; Liu, Zhi-Pan; Zhu, Yifeng*; Cao, Yong*; Bao, Xinhe*; Confined Mn2+ Enables Effective Aerobic Oxidation Catalysis, Sci. China Chem. 2024, 67, 1545-1553. 

25. Yang, Chengsheng; Ma, Sicong*; Liu, Yongmei; Wang, Lihua; Yuan, Desheng; Shao, Wei-Peng; Zhang, Lunjia; Yang, Fan; Lin, Tiejun; Ding, Hongxin; He, Heyong; Liu, Zhi-Pan; Cao, Yong; Zhu, Yifeng*; Bao, Xinhe*; Homolytic H2 dissociation for enhanced hydrogenation catalysis on oxides, Nat. Commun. 2024, 15, 540. 

24. Shi, Yun-Fei; Ma, Sicong*; Liu, Zhi-Pan*; Copper-based Catalysts for CO2 Hydrogenation: A Perspective on the Active Site, EES Catal. 2023, 1, 921-933. 

23. Shi, Yun-Fei; Yang, Zheng-Xin; Ma, Sicong; Kang, Pei-Lin; Shang, Cheng; Hu, Pei-Jun*; Liu, Zhi-Pan*; Machine Learning for Chemistry: Basics and Applications, Engineering 2023, 27, 70-83. 

23. Ma, Sicong; Shang, Cheng; Liu, Zhi-Pan*; Destruction and preservation of nonstoichiometric ZnCr oxide catalyst from machine-learning simulation, J. Catal. 2023, 426, 294-300. 

22. Xing, Yanan; Kang, Leilei; Ma, Jingyuan; Jiang, Qike; Su, Yang; Zhang, Shengxin; Xu, Xiaoyan; Li, Lin; Wang, Aiqin; Liu, Zhi-Pan; Ma, Sicong*; Liu, Xiaoyan*; Zhang, Tao; Sn1Pt single-atom alloy evolved stable PtSn/nano-Al2O3 catalyst for propane dehydrogenation, Chinese J. Catal. 2023, 48, 164-174. 

21. Chen, Lin; Li, Xiao-Tian; Ma, Sicong; Hu, Yi-Fan; Shang, Cheng; Liu, Zhi-Pan*; Highly Selective Low-Temperature Acetylene Semihydrogenation Guided by Multiscale Machine Learning, ACS Catal. 2022, 12, 14872-14881. 

20. Zhao, Huibo; Yu, Ruofan; Ma, Sicong; Xu, Kaizhuang; Chen, Yang; Jiang, Kun; Fang, Yuan; Zhu, Caixia; Liu, Xiaochen; Tang, Yu; Wu, Lizhi; Wu, Yingquan; Jiang, Qike; He, Peng; Liu, Zhi-Pan*; Tan, Li*; The role of Cu1–O3 species in single-atom Cu/ZrO2 catalyst for CO2 hydrogenation, Nat. Catal. 2022, 5, 818-831. 

19. Ma, Sicong; Liu, Zhi-Pan*; Zeolite-confined subnanometric PtSn mimicking mortise-and-tenon joinery for catalytic propane dehydrogenation, Nat. Commun. 2022, 13, 2716. 

18. Huang, Daofeng; Chen, Siyue; Ma, Sicong; Chen, Xin; Ren, Yuanhang; Wang, Meiyin; Ye, Lin; Zhang, Li; Chen, Xueying; Liu, Zhi-Pan; Yue, Bin; He, Heyong*; Determination of acid structures on the surface of sulfated monoclinic and tetragonal zirconia through experimental and theoretical approaches, Catal. Sci. Technol. 2022, 12, 596-605. 

17. Ma, Sicong; Liu, Zhi-Pan*; Machine learning potential era of zeolite simulation, Chem. Sci. 2022, 13, 5055-5068. 

16. Ma, Sicong; Liu, Zhi-Pan*; The role of zeolite framework in zeolite stability and catalysis from recent atomic simulation, Top. Catal. 2022, 65, 59-68. 

15. Chen, Siyue; Ma, Sicong; Liu, Zhi-Pan*; Zirconia-supported ZnO single layer for syngas conversion revealed from machine-learning atomic simulation, J. Phys. Chem. Lett. 2021, 12, 3328-3334. 

14. Ma, Sicong; Liu, Zhi-Pan*; Machine learning for atomic simulation and activity prediction in heterogeneous catalysis: current status and future, ACS Catal. 2020, 10, 13213-13226. 

13. Ma, Sicong; Shang, Cheng; Wang, Chuan-Ming*; Liu, Zhi-Pan*; Thermodynamic rules for zeolite formation from machine learning based global optimization, Chem. Sci. 2020, 11, 10113-10118. 

12. Ma, Sicong; Shang, Cheng; Liu, Zhi-Pan*; Heterogeneous catalysis from structure to activity via SSW-NN method, J. Chem. Phys. 2019, 151, 50901. 

11. Fang, Ya-Hui; Ma, Si-Cong; Liu, Zhi-Pan*; 3-D tunnel TiO2 crystal phase as a fast charging lithium battery anode from stochastic surface walking-based material screening, J. Phys. Chem. C 2019, 123, 19347-19353. 

10. Ma, Sicong; Huang, Si-Da; Liu, Zhi-Pan*; Dynamic coordination of cations and catalytic selectivity on zinc–chromium oxide alloys during syngas conversion, Nat. Catal. 2019, 2, 671-677. 

9. Ma, Sicong; Huang, Si-Da; Fang, Ya-Hui; Liu, Zhi-Pan*; TiH hydride formed on amorphous black titania: Unprecedented active species for photocatalytic hydrogen evolution, ACS Catal. 2018, 8, 9711-9721. 

8. Jing, Meizan; Song, Weiyu; Chen, Lulu; Ma, Sicong; Deng, Jianlin; Zheng, Huiling; Li, Yongfeng; Liu, Jian; Zhao, Zhen; Density functional theory study of the formaldehyde catalytic oxidation mechanism on a Au-doped CeO2 (111) surface, J. Phys. Chem. C 2018, 122, 438-448. 

7. Ma, Sicong; Huang, Si-Da; Fang, Ya-Hui; Liu, Zhi-Pan*; Microporous titania crystals with penta-oxygen coordination, ACS Appl. Energy Mater. 2017, 1, 22-26. 

6. Zheng, Huiling; Song, Weiyu; Zhou, Yan; Ma, Sicong; Deng, Jianlin; Li, Yongheng; Liu, Jian; Zhao, Zhen; Mechanistic Study of Selective Catalytic Reduction of NO x with NH3 over Mn-TiO2: A Combination of Experimental and DFT Study, J. Phys. Chem. C 2017, 121, 19859-19871. 

5. Song, Weiyu; Ma, Sicong; Wang, Lu; Liu, Jian; Zhao, Zhen; Theoretical explanation of the photogenerated carrier separation at the surface junction, ChemCatChem 2017, 9, 4340-4344. 

4. Ma, Sicong; Song, Weiyu; Liu, Bing; Zhong, Wenjia; Deng, Jianlin; Zheng, Huiling; Liu, Jian; Gong, Xue-Qing; Zhao, Zhen*; Facet-dependent photocatalytic performance of TiO2: A DFT study, Appl. Catal. B-Environ. 2016, 198, 1-8. 

3. Ma, Sicong; Song, Weiyu; Liu, Bing; Zheng, Huiling; Deng, Jianlin; Zhong, Wenjia; Liu, Jian; Gong, Xue-Qing; Zhao, Zhen*; Elucidation of the high CO 2 reduction selectivity of isolated Rh supported on TiO 2: a DFT study, Catal. Sci. Technol. 2016, 6, 6128-6136. 

2. Wu, Hairong; Ma, Sicong; Song, Weiyu; Hensen, Emiel JM; Density functional theory study of the mechanism of formaldehyde oxidation on Mn-doped ceria, J. Phys. Chem. C 2016, 120, 13071-13077. 

1. Song, Weiyu; Liu, Jian; Zheng, Huiling; Ma, Sicong; Wei, Yuechang; Duan, Aijun; Jiang, Guiyuan; Zhao, Zhen; Hensen, Emiel JM; A mechanistic DFT study of low temperature SCR of NO with NH 3 on MnCe 1− x O 2 (111), Catal. Sci. Technol. 2016, 6, 2120-2128. 

0. Liu, Bing; Liu, Jian; Ma, Sicong; Zhao, Zhen; Chen, Yu; Gong, Xue-Qing; Song, Weiyu; Duan, Aijun; Jiang, Guiyuan; Mechanistic study of selective catalytic reduction of NO with NH3 on W-doped CeO2 catalysts: unraveling the catalytic cycle and the role of oxygen vacancy, J. Phys. Chem. C 2016, 120, 2271-2283.