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.?謝欣恬;?馬思聰;?李曄飛;?商城*;?劉智攀*;?基于機(jī)器學(xué)習(xí)勢函數(shù)的理論模擬在本科生教學(xué)實(shí)驗(yàn)課設(shè)計(jì)中的應(yīng)用,?大學(xué)化學(xué)?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.?
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