新材料,石油炼制,石油化工,精细化工

原子模拟方法与计算化学软件开发 ( www.lasphub.com )
材料结构预测与非均相催化理论模拟

1. Yao Peng, Xia-Lan Si, Cheng Shang* and Zhi-Pan Liu*, Abundance of Low-Energy Oxygen Vacancy Pairs Dictates the Catalytic Performance of Cerium-Stabilized Zirconia, J. Am. Chem. Soc., 2024, 146, 10822-10832
2. Cheng Shang* and Zhi-Pan Liu*, Chapter 14 - Constructing machine learning potentials with active learning, Quantum Chemistry in the Age of Machine Learning, 2023, Elsevier (Book)
3. Pei-Lin Kang, Zheng-Xin Yang, Cheng Shang* and Zhi-Pan Liu*, Global Neural Network Potential with Explicit Many-Body Functions for Improved Descriptions of Complex Potential Energy Surface, J. Chem. Theory Comput., 2023, 19, 7972-7981
4. Yun-Fei Shi, Pei-Lin Kang, Cheng Shang* and Zhi-Pan Liu*, Methanol Synthesis from CO2/CO Mixture on Cu–Zn Catalysts from Microkinetics-Guided Machine Learning Pathway Search, J. Am. Chem. Soc., 2022, 144, 13401-13414
5. Qian-Yu Liu, Cheng Shang* and Zhi-Pan Liu*, In Situ Active Site for CO Activation in Fe-Catalyzed Fischer–Tropsch Synthesis from Machine Learning, J. Am. Chem. Soc., 2021, 143, 11109-11120
6. Pei-Lin Kang, Cheng Shang* and Zhi-Pan Liu*, Large-Scale Atomic Simulation via Machine Learning Potentials Constructed by Global Potential Energy Surface Exploration, Acc. Chem. Res., 2020, 53, 2119-2129
7. Pei-Lin Kang, Cheng Shang* and Zhi-Pan Liu*, Glucose to 5-Hydroxymethyl furfural: Origin of Site-Selectivity Resolved by Machine Learning Based Reaction Sampling, J. Am. Chem. Soc., 2019, 141, 20525-20536
8. Si-Da Huang, Cheng Shang*, Pei-Lin Kang, Xiao-Jie Zhang and Zhi-Pan Liu*, LASP: Fast global potential energy surface exploration, Wiley Interdiscip. Rev.: Comput. Mol. Sci., 2019, 9, e1415
9. Cheng Shang*, Chris S. Whittleston*, Kyle H. Sutherland-Cash* and David J. Wales*, Analysis of the Contrasting Pathogenicities Induced by the D222G Mutation in 1918 and 2009 Pandemic Influenza A Viruses, J. Chem. Theory Comput., 2015, 11, 2307-2314
10. Cheng Shang and Zhi-Pan Liu*, Stochastic Surface Walking Method for Structure Prediction and Pathway Searching, J. Chem. Theory Comput., 2013, 9, 1838-1845