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2025
20) G. Wang, I. Muhammad, H.-M. Yan, J. Li, Y.-G. Wang, "Regulating the local environment of Ni single-atom catalysts with heteroatoms for efficient CO2 electroreduction", Chin. J. Catal. 2025, in press.
19) Y.-L. Tang, C. Zhang, H. Wang, J.-X. Liang, C. Zhu, J. Li, "Unveiling the Nature of High Catalytic Activity of Zr.1@Mo2TiC2 Single-Atom Catalyst for N2-to-NH3 Thermal Conversion", ACS Catal. 2025, 15, XXX, 5447–5456. DOI: 10.1021/acscatal.5c00809.
18) J.-X. Kang, C.-Q. Xu, U. Younis, Y. Jing, X. Chen, J. Li, "Unraveling the Mechanisms of Li+ ion Adsorption and Migration on Graphyne and Its BN Analogs", J. Phys. Chem. C 2025, 129（10），4863-4871. DOI: 10.1021/acs.jpcc.4c08442
17) S.-R. Wei, H.-S. Hu, W. H. E. Schwarz, J. Li, “Valence Activity of SO-Coupled Atomic Core Shells in Solid Compounds of Heavy Elements”, Chem. Sci. 2025, in press.DOI: 10.1039/D4SC08151J.
16) S. Chen, Z. Han, H.-S. Hu, J. Li, C. Xi, “Photoredox-catalyzed selective head-to-head reductive coupling of activated alkenes”, Org. Chem. Front. 2025, in press. DOI: 10.1039/D4QO02344G
15) X.-L. Jiang, X.-R. Dong, C.-Q. Xu, J. Li, “Probing the Structural Transformation and Bonding of Metal-Boride Clusters MB3 (M = La, Ta, Re, Ir)”, Phys. Chem. Chem. Phys. 2025, 27, 3773-3781. DOI: 10.1039/d4cp04358h
14) K. Harrath, Y.-F. Jiang, C.-Q. Xu, J. Li, “Understanding the Density Dependence of the OER Activity and Mechanism in Single-Atom Catalysts”, J.Phys. Chem. C 2025, 129, 6, 2883-2892.DOI: 10.1021/acs.jpcc.4c07614
13) X.-L. Jiang, J. Zhuang, G. Deng, J.-B. Lu, C. Zhao, N. Jiang, H.-S. Hu, M. Zhou, J. Li, “Molecular Uranium Dioxide-Mediated CO2 Photoreduction”, J. Am. Chem. Soc. 2025, 147, 6, 4726-4730.DOI: 10.1021/jacs.4c17188
12) Y.-Y. Zhang, H.-S. Hu, J.-B. Liu, L. Jiang, J.-B. Lu, J. Li, “A Historical Account and Progress of Hydrogen Bonding in the Past Century”, Chin. Sci. Bull. 2025, in press. (in Chinese). 张阳阳, 胡憾石, 刘建标, 江凌, 鲁俊波, 李隽, "氢键研究的百年历史回顾与进展", 科学通报, 2025, in press.DOI:10.1360/TB-2025-0030
11) Z.-H. Zhang, S. Wei, X.-K. Zhao, Y. He, L.-W. Ye, C.-Y. Tian, H.-S. Hu, J. Li, “Theoretical Design for Thorium-containing 2D Materials”, Inorg. Chem. 2025, 64, 5, 2415-2424. DOI: 10.1021/acs.inorgchem.4c04700
10) M. Zhang, Y. Luo, X. Peng, S. Zhang, L. Zhang, C.-Q. Xu, Y. Zhou, L. Zheng, J. Ni, X. Wang, L. Jiang, J. Li, "Contribution of Carbon Clusters to Ammonia Synthesis Over Ru-Based Catalysts", Adv. Funct. Mater. 2025, 35, 2415651. DOI: 10.1002/adfm.202415651
9) C.-Q. Xu, T. Wang, C. Wang, X.-R. Dong, H. Zheng, Y. Zhao, L.-L. Pan, J. Yang, W. Zhang, G. Wu, H. Xie, G. Li, J. Li, L. Jiang, X. Yang, L.-S. Wang, "Observation of the Smallest Three-Dimensional Neutral Boron Cluster", Angew. Chem. Int. Ed. 2025, 64，e202419089. DOI: 10.1002/anie.202419089
8) H.-W. Luyang, C.-Q. Xu, S.-F. Yuan, J. Li, Q.-M. Wang, "Ligand-Protected Golden Fullerene Au42 with Unprecedented Metal Coordination Number of 15", Angew. Chem. Int. Ed. 2025, 64, DOI: 10.1002/anie.202417904
7) G. Yang, Y.-Y. Zhang, Q.-H. Zhu, X. Xia, N. Pan, C. Ma, J. Liu, Y. Liu, Y. Qin, Q. Zhang, F. Dong, J. Li, X. Nie,"Endeavoring a High Amidoxime Utilization Ratio and Adsorption Capacity for Uranium Extraction from Seawater: A Hydrogen Bonding Reconstruction Strategy", Adv. Funct. Mater. 2025, 2425281. DOI: 10.1002/adfm.202425281
6) J.-B. Liu, Y.-Y. Zhang, J.-B. Lu, J. Li,"Recent progress on the theoretical simulations of molten salts of lanthanide and actinide elements", Sci. Sin. Chim. 2025. (in Chinese). 刘建标, 张阳阳, 鲁俊波, 李隽, "镧系锕系元素熔盐体系的理论模拟研究进展", 中国科学：化学. 2025, in press. DOI: 10.1360/SSC-2024-0261
5) Y. He, C.-Y. Tian, S. Wei, Z. Han, H.-S. Hu, J. Li,"Computational Explorations of Th4+ First Hydrolysis Reaction Constants: Insights from AIMD and DFT Calculations", J. Phys. Chem. 2025, 129, 4, 1042-1050. DOI: 10.1021/acs.jpca.4c07469
4) B. Feng, L.-W. Ye, N. Wang, H.-S. Hu, J. Li, M. Tamm, Y. Chen, "Endeavoring Cerium(IV)-Alkyl, -Aryl and -Alkynyl Complexes by an Energy-Level Match Strategy", CCS Chem. 2025, 1-28, DOI: 10.31635/ccschem.024.202404131
3) J.-K. Li, H. Zhao, Y. Zhang, J.-J. Ma, F.-F. Wang, S.-N. Zhao, J. Li, S.-Q. Zang, “In Situ Electron Tomography Insights into the Curvature Effect of a Concave Surface on Fe Single Atoms for Durable Oxygen Reaction”, Adv. Sci. 2025, 2412387. DOI: 10.1002/advs.202412387
2) C. Meng, W. Cheng, H. Yan, H. Xiang, C. Ruan, Y. Zhao, C.-Q. Xu, J. Li, C. Yao, "Structure and Property Evolution of Atomically Precise Palladium Clusters", Rare Metals. 2025. DOI: 10.1007/s12598-024-03105-w
1) J.-B. Lu, Y.-Y. Zhang, J.-B. Liu, J. Li “Norm-Conserving 5f-in-Core Pseudopotentials and Gaussian Basis Sets Optimized for Tri- and Tetra-Valent Actinides (An = Pa-Lr)”, J. Chem. Theory Comput. 2025, 21, 1, 170-182. DOI: 10.1021/acs.jctc.4c01189
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