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2025
53) H. Du, Q. Yu, Y. Miao, J. Ao, J. Wu, K. Fu, Y. Shi, J. Li, J.-A. Ma, J. Wu, "High-Density Palladium Single-Atom Catalysts for Photoinduced Tandem Decarbonylation/Carbonylative Reductive Coupling", J. Am. Chem. Soc. 2025, 147(51), 47057-47067 DOI: 10.1021/jacs.5c12630
52) Z. Han, L. Meng, J. Jin, H.-S. Hu, J. Li, C. Chi, M. Zhou, "Observation of the Ba(0) Complex BaNi(CO)3– Featuring the Shortest Bond between Barium and Transition Metal", J. Phys. Chem. A 2025, 129(50), 11523-11530 DOI: 10.1021/acs.jpca.5c06108
51) N. Chen, X. Deng, Z.-C. Chen, P. Du, X.-F. Liu, J. Liu, B. Hong, R. Qin, J.-W. Zheng, J. Li, S.-Y. Xie, Y. Yuan, "Interplay of [C60]Fullerene and Cu2O Nanocrystals for Stable CO2 Electroreduction to C2+ Products", ACS Nano. 2025, 19(49), 41658-41668 DOI: 10.1021/acsnano.5c13950
50) Y. Wan, H. Hao, Y.-Y. Zhang, S. Zhang, Y. Cong, J. Li, Z. Wang, P. Mocilac, "Dependence of Lanthanide/Actinide Separation Efficiency on Terminal Hydrophilizing Moiety: The Novel Sulfonated Bistriazolyl-Phenanthroline Ligands", Ind. Eng. Chem. Res. 2025, 64(49), 23648-23660, DOI: 10.1021/acs.iecr.5c03577
49) J. Chen, J. Li, X. Hai, J. Li, T. Zhang, J. Lu, "The Prospect of Single-Atom Catalysis Empowered by Designer Dynamics and Machine Intelligence", J. Am. Chem. Soc 2025, 147(49), 44617-44632, DOI: 10.1021/jacs.5c13920
48) Z.-P. Shen, Z.-C. Han, H.-S. Hu, J. Li, "Stability of Td-Distorted Be8X122+ (X = H, F) Clusters with Multicenter Bonding and Aromaticity", Inorg. Chem. 2025, 64, 22269-22277, DOI: 10.1021/acs.inorgchem.5c02603
47) T. Wang, Y.-Y. Zhang, S. Jiang, W. Yan, S. Li, H. Zheng, J.-B. Lu, H.-S. Hu, J. Yang, W. Zhang, G. Wu, H. Xie, G. Li, J. Li, L. Jiang, X. Yang, "Experimental determination of structural motifs of interference-free water undecamer cluster (H2O)11", Nature Commun 2025, In Press DOI: 10.1038/s41467-025-66717-5
46) Y.-Q. Wan, S.-L. Zhang, Y.-Y. Zhang, Z.-Y. Li, X. Shi, J. F. Gallagher, J. Li, P. Mocilac, "10-Azidotetrazolo[1,5-a][1,10] Phenanthroline: A Case of Azido-tetrazole Behavior in 1,10-Phenanthroline with Unusual Molecular Structure", Asian J. Org. Chem. 2025, e00592, DOI: 10.1002/ajoc.202500592
45) Z. Huan, Z.-C. Han, L. Dong, H.-S. Hu, J.-D. Yang, J. Li, J.-P. Cheng, "London Dispersion-Induced Contraction of the Cu─O Bond in Copper(I) Phenolates", Angew. Chem. Int. Ed. 2025, e202513210, DOI: 10.1002/anie.202513210
44) K. Liu, Y. Guo, J. Zhao, J. Li, K. Hu, L. Mei, C.-Q. Xu, M. Tong, J. Yu, J. Li, W. Shi, "A Heterodimetallic Monomeric Complex with a Uranium–Cobalt Triple Bond", Angew. Chem. Int. Ed. 2025, e202516858, DOI: 10.1002/anie.202516858
43) R. Huang, Y. Yan, Y.-F. Jiang, C. Yan, Z. Ma, L. Xue, Y. Ma, X. Lin, J. Zhang, R. Shi, Y. Wang, L. Liu, C. Yang, X. Gao, B. Yu, P. Liu, W. Shen, H. Zhang, C. Chen, X. Wang, X. Qin, Y. Zhao, Y. Chen, X. Zheng, X. Xin, Y. Deng, C. Zhao, Y. Mao, J. Wang, F. Wang, J. Li, K. Chen, Y. Wu, "A copper-based single-atom material effectively controls plant diseases with nearly zero soil residue and low phytotoxicity", Sci. Bull. 2025, 70(19), 3190-3201, DOI: 10.1016/j.scib.2025.08.018
42) Y. Guo, J.-X. Liang, Y. Huang, J. Yang, Q. Zhang, A. Wang, B. Qiao, J. Li, T. Zhang, "Covalent and strong metal–support interactions for robust single-atom catalysts", Acc. Chem. Res. 2025, 58(15), 2440-2453, DOI: 10.1021/acs.accounts.5c00305
41) G.-Z. Zhang, J.-C. Huang, L.-W. Ye, J. Li, H.-S. Hu, "Scalable quantum simulations of molecular systems via improved optimization of neural quantum states", J. Chem. Phys. 2025, 162, 224108, DOI: 10.1063/5.0269200
40) H. Jiang, J. Zhao, Q. Meng, X.-K. Zhao, M. Guo, H.-S. Hu, J. Li, N. Chen, "A lanthanide–carbon triple bond stabilized within a fullerene cage", Nat. Chem. 2025, 17, 1364-1370, DOI: 10.1038/s41557-025-01856-2 . This paper is highlighted by Nature Chemistry in "Research Briefing": J. Zhao, H. Jiang, N. Chen, J. Li, "Stabilizing a Ce≡C triple bond through fullerene confinement", Nat. Chem. (Research Briefing) 2025, 17, 1309-1310,
39) Y. Ren, C. Zhang, H. Wang, J.-X. Liang, C. Zhu, H.-S. Hu, J. Li, "Defective Ru1@Mo2COx Single-Atom Catalyst for Efficient Thermal Catalysis for Ammonia Synthesis", Chin. J. Struct. Chem. 2025, 100649, DOI: 10.1016/j.cjsc.2025.100649
38) S. Feng, J. Song, X. Guo, Y.-Y. Zhang, J. Liu, L. Wei, J. Li, C. Liu, X. Nie, "Treatment of simulated decontamination wastewater in nuclear power plants by membrane distillation using Janus membrane", Desalination. 2025, 609, 118881, DOI: 10.1016/j.desal.2025.118881
37) Y.-Q. Wan, H.-X. Hao, Y.-Y. Zhang, Y.-X. Guo, Z.-J. Ma, Z.-P. Wang, J. Li, P. Mocilac, "Efficient Trivalent Actinide-Lanthanide Separations Using Hydrophilic CHON-Compliant Phenanthroline-Dicarboxamide Ligands", Ind. Eng. Chem. Res. 2025, 64(24), 12185-12119, DOI: 10.1021/acs.iecr.5c00795
36) Y.-Y. Xu, X.-L. Jiang, J.-L. Chai, S.-J. Qiu, J. He, G. Xu, J. Wei, Q.-X. Yu, H.-Y. Zhang, Y. Li, X.-W. Zhang, G.-L. Cao, Y. Li, Y.-S. Cui, C.-Q. Xu, J. Li, X.-D. Chen, "Synthetic Models of the Nitrogenase FeMo-cofactor", Proc. Natl. Acad. Sci. USA 2025, 122(24), e2419655122, DOI: 10.1073/pnas.2419655122
35) Z. Zhang, Z. Han, Y. Shang, H.-S. Hu, J. Li, C. Xi, "CO2-DBU-Triggered Photoredox-Catalyzed Direct α-C-H Alkylation of Alcohols", Adv. Sci. 2025, e07490, DOI: 10.1002/advs.202507490
34) S.-J. Qian, H. Cao, X.-M. Lv, J. Li, Y.-G. Wang, "Elucidating the Activity of Electrochemical Nitrate Reduction: High-Valent Anionic Intermediates as Kinetic Gatekeepers", J. Am. Chem. Soc. 2025, 147(24), 21032-21040, DOI: 10.1021/jacs.5c05728
33) W. Yang, H. Wang, R.-Y. Wang, B. Li, C.-C. Song, C. Zhu, J.-X. Liang, J. Li, "Theoretical investigation of Fe-corrolazine-based single-atom electrocatalysis for NO-to-NH3 conversion", Mol. Catal. 2025, 584, 115256, DOI: 10.1016/j.mcat.2025.115256
32) X.-K. Zhao, J. Zhao, S.-R. Wei, Y.-Z. Qiu, Y. He, H.-S. Hu, J. Li, "A Design Strategy for Single-Molecule Magnet Materials with Fullerene Confinement-Induced Unpaired f-Electrons", Chem. Sci. 2025, 16, 12087-12095, DOI: 10.1039/D5SC01607J.
31) J. Liu, Y.-Y. Zhang, N. Pan, S. Feng, G. Yang, G. Zhang, Q. Zhu, X. Li, J.-J. Song, J. Li, X. Nie, "Remarkable performance and physical origins of a multi-site functional material for 131I-ion exchange in nuclear medical wastewater", Sci. Bull. 2025, 70(15), 2451-2462, DOI: 10.1016/j.scib.2025.05.025.
30) L.-W. Ye, H.-S. Hu, W. H. E. Schwarz, J. Li, "Physical Origin and Periodicity of the Highest Oxidation States in Heavy-Element Chemistry", Acc. Chem. Res. 2025, 58(12), 1903-1912, DOI: 10.1021/acs.accounts.5c00233.
29) L. Yang, B. Li, R.-Y. Wang, Y. Meng, Y.-L. Tang, H. Wang, C. Zhu, J.-X. Liang, J. Li, "Importance of local coordination microenvironment in regulating CO2 electroreduction catalyzed by Cr-corrole-based single-atom catalysts", J. Colloid. Interf. Sci. 2025, 696, 137856, DOI: 10.1016/j.jcis.2025.137856.
28) J. Shi, G. Wang, D. Tian, X. Hai, R. Meng, Y. Xu, Y. Teng, L. Ma, S. Xi, Y. Yang, X. Zhou, X. Fu, H. Li, Q. Cai, P. He, H. Lin, J. Chen, J. Li, J. Li, Q. He, Q.-H. Yang, J. Li, D. Wu, Y.-G. Wang, J. Wu, J. Lu, "Defying the oxidative-addition prerequisite in cross-coupling through artful single-atom catalysts", Nature Commun. 2025, 16, 3223, DOI: 10.1038/s41467-025-58579-8.
27) Y.-Z. Qiu, X.-M. Liu, W. Li, J. Li, H. Xiao, "Transient Dangling Active Sites of Fe(III)−N−C Single-Atom Catalyst for Efficient Electrochemical CO2 Reduction Reaction", Angew. Chem. Int. Ed. 2025, 64(16),e202424150, DOI: 10.1002/anie.202424150.
26) L. Fan, Y. Wu, C.-Q. Xu, H. Jiang, Z. Xie, Y. Ke, J. Li, Q. Song, "Heavy-Atom-Free Supramolecular Photosensitizers Derived from Conventional Fluorophores", Angew. Chem. Int. Ed. 2025, e202508968, DOI: 10.1002/anie.202508968.
25) S. H. Talib, B. Ali, A. H. Dar, A. Qurashi, J. Li, S. Mohamed,, "Catalytic reduction of N2O by CO molecules using transition metal-phosphomolybdic acid (TM1/PMA) single-atom catalysts: A theoretical perspective", Nano Res. Energy. 2025, e9120158, DOI: 10.26599/NRE.2025.9120158.
24) Q. Li, Y.-Y. Zhang, G.-H. Zhang, Y. Qin, W. Cheng, X. Wang, L. Fu, N. Wang, X. Li, F. Dong, J. Li, X. Nie, "Coupling effect of phytic acid and chlorite on uranium removal by Shewanella putrefaciens under simulated natural environment", Water Res 2025, 281, 123582, DOI: 10.1016/j.watres.2025.123582.
23) X. Gong, L.-W. Ye, Z.-C. Han, Y. Zhao, J. Xie, H.-S. Hu, J. Li, C. Zhu, "Unprecedented Tetravalent Uranium Photocatalysts for Efficient C(sp3)–C(sp3) Bond Cleavage and Formation", Angew. Chem. Int. Ed. 2025, e202502634, DOI: 10.1002/anie.202502634.
22) B. Li, Y. Ren, H. Wang, C. Zhu, J.-X. Liang, J. Li, "Importance of d-electron coupling in dual-atom catalysts for electrocatalytic CO2 reduction reaction", Sci. China Mat. 2025, 68, 1918-1928, DOI: 10.1007/s40843-025-3362-8.
21) X. Zhu, H. Xing, G. He, H. Xiao, Y. Chen, J. Li, "Insights into the couple-decouple spin state shifting of graphdiyne-supported d8 state Fe dual-atom catalysts", Chin. J. Catal. 2025, 74, 411-424, DOI: 10.1016/S1872-2067(25)64691-2.
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, 74, 120-129, DOI: 10.1016/S1872-2067(25)64679-1.
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(7), 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, 16(16), 6744-6754, 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, 6(12), 2011-2017, 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, 55(6), 1635–1647, 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, 7(4), 1043-1053, 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.-Q. Meng, W.-Y. Cheng, H. Yan, H.-X. Xiang, C.-H. Ruan, Y. Zhao, C.-Q. Xu, J. Li, C.-H. Yao, "Structure and Property Evolution of Atomically Precise Palladium Clusters", Rare Met. 2025, 44, 2822-2829, 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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