精细化工

1. 物理可信的 AI 跨尺度原子模拟发展面向材料与催化研究的机器学习势函数、自适应采样、事件驱动动力学和高性能计算方法，并通过自主软件平台 PyAMFF 将算法转化为可复现、可扩展的模拟能力。
2. 动态催化机理与催化剂理性设计真实催化剂在反应气氛中持续重构，活性位、界面组成和反应网络随时间共同演化。
3. 半导体生长、相稳定性与工艺预测半导体生长涉及表面反应、扩散、成键、脱附、缺陷形成及多相竞争等耦合过程。

Zhou, Z.; Li, D.; Yu, L.; Zhu, Y.; He, S.; Wang, L.; Yan, L.; Zhang, W.; Li, L.*; Ha, E.*; Hu, J.* Interlayer-engineered “six-in-one” nanozymes for cascade enzymatic/photothermal oncotherapy,Chemical Engineering Journal,2025,505, 159189.
Huang, N.-.Y.; Li, B.; Wu, D.; Chen, D.; Zheng, Y.-.T.; Shao, B.; Wang, W. Gu, M.; Li, L.*; Xu, Q.* Electronic regulation of single-atomic Ti sites on metal hydroxide for boosting photocatalytic CO2 reduction,Chem. Sci., 2025, 16, 1265-1270.
Sun, Q.; Yue, X.; Yu, L.; Li, F.-Z.; Zheng, Y.; Liu, M.-T.; Peng, J.-Z.; Hu, X.; Chen, H. M.; Li, L.*; Gu, J.* Well-Defined Co2Dual-Atom Catalyst Breaks Scaling Relations of Oxygen Reduction Reaction, J. Am. Chem. Soc., 2024, 146, 35295.
Singh, A.; Wang, J.; Henkelman, G.*; Li, L.* Uncertainty Based Machine Learning-DFT Hybrid Framework for Accelerating Geometry Optimization, J. Chem. Theory Comput., 2024, 20, 10022.
Li, R.; Wang, J.; Singh, A.; Li, B.; Song, Z.; Zhou, C.*; Li, L.* Automatic Feature Selection for Atom-Centered Neural Network Potentials Using a Gradient Boosting Decision Algorithm. ,J. Chem. Theory Comput., 2024, 20, 10564
Wang, W.; Li, C.; Zhou, C.; Xiao, X.; Li, F.; Huang, Y.-N.; Li, L.*; Gu, M. D.*; Xu, Q.* Enrooted-Type Metal-Support Interaction Boosting Oxygen Evolution Reaction in Acidic Media, Angew. Chem. Int. Ed. 2024, e202406947.
Huang, N.; Li, B.; Wu, D.; Chen Z.-Y.; Shao, B.; Chen, D.; Zheng, Y.-T.; Wang, W.; Yang, C.; Gu, M.; Li, L.*; Xu, Q.* Crystal Engineering of MOF-Derived Bimetallic Oxide Solid Solution Anchored with Au Nanoparticles for Photocatalytic CO2 Reduction to Syngas and C2 Hydrocarbons, Angew. Chem. Int. Ed. 2024, e202319177.
Zichen Song, Jian Han, Graeme Henkelman, and Lei Li*; Charge-Optimized Electrostatic Interaction Atom-Centered Neural Network Algorithm,Journal of Chemical Theory and Computation, 2024, 20, 2088−2097
Renzhe Li; Chuan Zhou; Akksay Singh; Yong Pei; Graeme Henkelman*; Lei Li *; Local-environment-guided selection of atomic structures for the development of machine-learning potentials, The Journal of Chemical Physics, 2024, 160(7): 074109
Chuan Zhou; Yafeng Zhang; Bai Li; Bing Yang*; Lei Li* ; Resolving the Active Role of Isolated Transition Metal Species in Ni-Based Catalysts for Dry Reforming of Methane, ACS Catalysis, 2024, 14: 4164-4174
Jiming Lu, Shuangzhe Zhang, Chuan Zhou, Xinyang Wang, Binda Lu, Yi Liu,Yingzhi Li, Timothy N. Hunter, Zhouguang Lu, Lei Li*, David Harbottle*,Zhenghe Xu*; Functionalization of expanded MXene to recover palladium ions by capacitive deionization,Separation and Purification Technology, 332 (2024) 125631
Danyang Li, Enna Ha,* Zhenli Zhou, Jingge Zhang, Yaoyao Zhu, Fujin Ai, Li Yan,Shuqing He, Lei Li, and Junqing Hu*; “Spark” PtMnIr Nanozymes for Electrodynamic-Boosted Multienzymatic Tumor Immunotherapy,Adv. Mater., 2023, 2308747.
Bo Lin; Jian Jiang; Xiao Cheng Zeng; * Lei Li * Temperature-Pressure Phase Diagram of Confined Monolayer Water/Ice at the First-Principles Accuracy with a Machine-Learning Force Field, Nat. Commun., ( 2023) 14:4110.
Lei Li*; Ryan A. Ciufo; Jiyoung Lee; Chuan Zhou; Bo Lin; Jaeyoung Cho; Naman Katyal;Graeme Henkelman* ; Atom-centered machine-learning force field package, Computer Physics Communications, 2023, 292: 108883.
Jiangping Liu; Bai Li; Huifan Deng; Yan Yang; Wei Song; Xinming Wang; Yongming Luo; Joseph S. Francisco;* Lei Li;* and Sasho Gligorovski* Resolving the formation mechanism of HONO via Ammonia-Promoted Photosensitized Conversion of Monomeric NO2 on Urban Glass Surfaces, J. Am. Chem. Soc., 2023, 145, 11488−11493.
Jingyan Zhang; Lei Li; and Hui Li* Adsorption-Controlled Wettability and Self-Cleaning of TiO2, Langmuir, 2023, 39, 6188−6200.
Qing Zhang, Chuan Zhou, Menghao Li, Yuanmin Zhu, Xianbin Wei, Shaocheng Shen,Zongwei Ji, Guangfu Luo, Yifeng Cheng, Xuming Yang, Zhijie Wang, Lingfeng Zou,Lin Zeng, Junhao Lin, Lei Li,* Joseph S. Francisco,* and Meng Gu* Revealing Structural Insights of Solid Electrolyte Interphase in High-Concentrated Non-Flammable Electrolyte for Li Metal Batteries by Cryo-TEM，Small, 2023, 19, 2300849.
Weizheng Cai; Chuan Zhou; Xinmeng Hu; Tiwen Jiao; Yijia Liu; Lei Li;* Jiang Li; Masaaki Kitano,Hideo Hosono, and Jiazhen Wu* Quasi-Two-Dimensional Intermetallic Electride CeRuSi for Efficient Alkaline Hydrogen Evolution，ACS Catalysis，2023, 13, 4752-4759.
Yiwen Zhang; Chuan Zhou; Ying Zhu; Guangrui (Maggie) Xia; Lei Li*; and Rui-Tao Wen* Thermally induced surface faceting on heteroepitaxial layers, Journal of Applied Physics, 2023, 133, 075703.
Bei Liu; Jingyan Zhang; Qi Han; Yufei Shu; Li Wang; Hui Li; Lei Li * and Zhongying Wang Redispersion mechanisms of 2D nanosheets: combined role of intersheet contact and surface chemistry, Nanoscale, 2023, 15, 3159.
Ning-Yu Huang; Zhen-Yu Chen; Fei-Long Hu; Chun-Yan Shang; Wenjuan Wang; Jia-Run Huang; Chuan Zhou; Lei Li;and Qiang Xu Large-scale synthesis of low-cost 2D metal–organic frameworks for highly selective photocatalytic CO2 reduction Nano Research, 2023,16(5):7756-7760.
林博;张双哲;李白;周川;李磊(通信) 机器学习辅助的纳米催化反应动力学研究进展, 硅酸盐学报, 2023, 51(2): 510–519.
Huang, L.; Chen, J.; Xu, Y.; Huang, Y.; Shen, S.; Wang, Z.; Li, L.*; Zhong, W.* Ni-Fe Synergic Effect in Fe-NiOHx Boosting Oyxgen Evolution under Large Current Density Enabled by the "in situ self-corrosion" Strategy, J. Mater. Chem. A, 2022, DOI: 10.1039/d2ta05391h.
Zhou, C.; Li, B.; Zhang, J.; Henkelman, G.; Francisco, J. S.*; Li, L.* Resolving the Amine-promoted Hydrolysis Mechanism of N2O5 under Tropospheric Conditions, 2022, Proc. Natl. Acad. Sci. U. S. A., 2022, 119, e2205668119.
Li, B.; Kumar, M.; Zhou, C.; Li, L.*; Francisco, J. S.* Mechanistic Insights into Criegee Intermediate–Hydroperoxyl Radical Chemistry. J. Am. Chem. Soc., 2022, 144, 14740-14747
Zhang, P.; Han, B.; Yang, X.; Zou, Y.; Lu, X.; Liu, X.; Zhu, Y.; Wu, D.; Shen, S.; Li, L.; Zhao, Y.; Francisco, J. S.; Gu, M.; Revealing the Intrinsic Atomic Structure and Chemistry of Amorphous LiO2 Containing Products in Li-O2 Batteries Using Cryogenic Electron Microscopy. J. Am. Chem. Soc., 2022, DOI: 10.1021/jacs.lc10146.
Wang, Q.; Zhang Z.; Cai, C.; Wang, M.; Zhao, Z. L.; Li, M.; Huang, X.; Han, S.; Zhou, H.; Feng, Z.; Li, L.; Li, J.; Xu, H.; Francisco, J. S.*; Gu, M.* Single Iridium Atom Doped Ni2P Catalyst for Optimal Oxygen Evolution. J. Am. Chem. Soc., 2021, 143(34), 13605-13615.
Zhu, Y.; Wang, S.; Li, B.; Yang, X.; Wu, D.; Feng, S.; Li, L.*; Rogach, A., L.; Gu, M.* Twist-to-Untwist Evolution and Cation Polarization Behavior of Hybrid Halide Perovskite Nanoplatelets Revealed by Cryogenic Transmission Electron Microscopy. J. Phys. Chem. Lett., 2021, 12 (51), 12187-12195.
Jiang, J.; Marin, C. M.; Both, A. K.; Cheung, C. L.; Li, L.*; Zeng, X. C.* Formation of dimethyl carbonate via direct esterification of CO2 with methanol on reduced or stoichiometric CeO2(111) and (110) surfaces. Phys. Chem. Chem. Phys., 2021, 23(30), 16150-16156
Li, L.; Li, H.; Seymour, I.; Koziol, L.; Henkelman, G. Pair-distribution-function Guided Optimization of Fingerprints for Atom-centered Neural Network Potentials. J. Chem. Phys., 2020, 152(22): 224102.