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2024
40) L. Zhou, X.-P. Fu, R. Wang, C.-X. Wang, F. Luo, H. Yan, Y. He, C.-J. Jia, J. Li, J.-C. Liu, "Dynamic phase transitions dictate the size effect and activity of supported gold catalysts", Sci. Adv. 2024, 10(51), eadr4145, DOI: 10.1126/sciadv.adr4145
39) J. Song, X. Li, X. Xu, J.-B. Lu, H.-S. Hu, J. Li, "Development of Multiscale Force Field for Actinide (An3+) Solutions", J. Chem. Theory Compt. 2024, 20(22), 9799–9813. DOI: 10.1021/acs.jctc.4c01048
38) H.-M. Xu, C. Gu, G. Wang, P. Nan, J.-D. Zhang, L. Shi, S.-K. Han, B. Ge, Y.-G. Wang, J. Li, S.-H. Yu, "Kirkendall effect-driven reversible chemical transformation for reconfigurable nanocrystals", J. Am. Chem. Soc. 2024, 146, 44, 30372-30379, DOI: 10.1021/jacs.4c10252
37) Z. Zhang, S. Wei, L.-W. Ye, Y. He, H.-S. Hu, J. Li,"Theoretical Design of Thorium Nitride MXenes", Inorg. Chem. 2024, 63(42), 19619-19629, DOI: 10.1021/acs.inorgchem.4c02726
36) M. Du, B. Chu, Q. Wang, C. Li, X. Xiao, C.-Q. Xu, M. Gu, J. Li, H. Pang, Q. Xu, "Dual Fe/I Single-Atom Electrocatalyst for High-Performance Oxygen Reduction and Wide-Temperature Quasi-Solid-State Zn-Air Batteries", Adv. Mater. 2024, 36(47), 2412978. DOI: 10.1002/adma.202412978
35) H.-E. Li, X. Li, J.-C. Huang, G.-Z. Zhang, Z.-P. Shen, C. Zhao, J. Li, H.-S. Hu, "Variational Quantum Imaginary Time Evolution for Matrix Product State Ansatz with Tests on Transcorrelated Hamiltonians", J. Chem. Phys. 2024, 161, 144104, DOI: 10.1063/5.0228731
34) J.-B. Lu, Y.-Y. Zhang, X.-L. Jiang, L.-W. Ye, J. Li, "Improved Gaussian Basis Sets for Norm-conserving 4f-in-core Pseudopotentials of Trivalent Lanthanides (Ln = Ce-Lu)", J. Chem. Phys. 2024, 161, 134115, DOI: 10.1063/5.0228388
33) Y. He, J.-B. Lu, Y.-Y. Zhang, H.-S. Hu, J. Li, “Structures of Th4+ Aqueous Solutions: Insights from AIMD and Metadynamics Simulations”, Phys. Chem. Chem. Phys. 2024, 26, 24447–24454. DOI: 10.1039/D4CP02512A
32) L.-W. Ye, Z.-H. Zhang, Y. He, S.-R. Wei, J.-B. Lu, H.-S. Hu, J. Li, “Is Pentavalent Pr(v) Feasible in Solid CsPrF6?”, Dalton T. 2024, 53(36), 15198-15204. DOI: 10.1039/D4DT02063D
31) Z. Zhang, Z. Han, J. Li, H.-S. Hu, J. Li, C. Xi, “Photoredox/Nickel Dual-Catalyzed Allylation of Aldehydes with Allylic Alcohols and Mechanistic Insights in the Presence of CO2”, ACS Catal. 2024, 14(16), 12392-12402, DOI: 10.1021/acscatal.4c03991
30) B. Bashir, S. H. Talib, M. A. Khan, S. Mohamed, A. Qurashi, H. Xiao, J. Li, "Enhancing direct hydroxylation of benzene to phenol on Fe1/PMA single-atom catalyst: a comparative study of H2O2 vs. O2-assisted reactions", Mater. Adv. 2024, 5(13), 5458-5470, DOI: 10.1039/D4MA00238E.
29) Y. Li, C.-Q. Xu, C. Chen, Y. Zhang, S. Liu, Z. Zhuang, Y. Zhang, Q. Zhang, Z. Li, Z. Chen, L. Zheng, W.-C. Cheong, K. Wu, G.-y. Jiang, H. Xiao, C. Lian, D. Wang, Q. Peng, J. Li, Y. Li, "Carbon-Boosted and Nitrogen-Stabilized Isolated Single-Atom Sites for Direct Dehydrogenation of Lower Alkanes", J. Am. Chem. Soc. 2024, 146(30), 20668–20677， DOI: 10.1021/jacs.4c03048.
28) Y.-N. Ma, W.-L. Li, T.-T. Chen, X. Chen, J. Li, L.-S. Wang, "Recent progress on the investigations of boron clusters and boron-based materials(II): The analogy between boron and carbon chemistry", Scientia Sinica Chimica 2024, 56(12), 2438-2451. (in Chinese). 马艳娜, 李婉璐, 陈藤藤, 陈学年, 李隽, 王来生, "硼团簇及其材料化学研究进展(II): 硼碳团簇及化合物的相似性", 中国科学：化学. DOI: 10.1360/SSC-2024-0119
27) C. Zhang, Z.-H. Wang, H. Wang, J.-X. Liang, C. Zhu, J. Li, "Ru3@Mo2CO2 MXene Single-Cluster Catalyst for Highly Efficient N2-to-NH3 Conversion", Natl. Sci. Rev. 2024, 7(nwae251), DOI: 10.1093/nsr/nwae251.
26) S. Li, X.-R. Peng, C.-W. Wang, X. Zhao, J.-S. Dang, J. Li, "Confinement Effects Boosted Oxygen Reduction Reactions inside FeN4-Decorated Carbon Nanotubes", Chem Catal. 2024, 4(7), 101059, DOI: 10.1016/j.checat.2024.101059.
25) X. Li, J.-C. Huang, G.-Z. Zhang, H.-E. Li, Z.-P. Shen, C. Zhao, J. Li, H.-S. Hu, "Improved optimization for the neural-network quantum states and tests on the chromium dimer", J. Chem. Phys. 2024, 160(23), 234102, DOI: 10.1063/5.0214150.
24) B. Chen, Y.-F. Jiang, H. Xiao, J. Li, "Selective CO2-to-HCOOH Electroreduction on Graphdiyne-Supported Bimetallic Single-Cluster Catalysts", ACS Catal. 2024, 14, 10510–10518, DOI: 10.1021/acscatal.4c00858.
23) J. Fu, Y. Wang, S. Das, S. Zhang, X. Zhang, H. Xiao, J. Li, T. Ben, L. Jiang, "Ultra-efficient deuterium separation under ambient conditions by a crystalline porous organic framework-Pd nanoparticle hybrid", Matter 2024, 7(3), 2460-2472, DOI: 10.1016/j.matt.2024.05.008
22) X.-K. Zhao, Y.-Y. Zhang, J. Zhao, H.-S. Hu,J. Li, "Understanding the Electronic Structure and Chemical Bonding in 2D Fullerene Monolayer", Inorg. Chem. 2024, 63(25), 11572–11582, DOI:10.1021/acs.inorgchem.4c00811.
21) Y.-L. Li, X.-L. Jiang, H. Cao, H.-Y. Zhao, J. Li, Y.-G. Wang, "Potential Dependence and Substituent Effect in CO2 Electroreduction on Cobalt Phthalocyanine Catalyst", ACS Catal. 2024, 14(12), 9575–9585, DOI: 10.1021/acscatal.3c05089
20) K. Xu, J.-C. Liu, W.-W. Wang, L.-L. Zhou, C. Ma, X. Guan, F. R. Wang, J. Li, C.-J. Jia,C.-H. Yan, "Catalytic properties of trivalent rare-earth oxides with intrinsic surface oxygen vacancy", Nature Commun. 2024, 15, 5751, DOI:10.1038/s41467-024-49981-9.
19) H. Wang, P. Ding, G.-J. Xia, X. Zhao, W. E, M. Yu, Z. Ma, Y.-G. Wang, L.-S. Wang, J. Li, X. Yang, "Formation of Supernarrow Borophene Nanoribbons", Angew. Chem. Int. Ed. 2024, 63(28), e202406535, DOI: 10.1002/anie.202406535 and Angew. Chem. 2024, 136(28), e202406535, DOI: 10.1002/ange.202406535.
18) S. Li, C.-W. Wang, X. Zhao, J.-S. Dang, J. Li, "Mechanistic Studies of Stimulus-Response Integrated Catalysis of Single-Atom Alloys under Electric Fields for Electrochemical Nitrogen Reduction", J. Phys. Chem. Lett. 2024, 15(19), 5088-5095, DOI: 10.1021/acs.jpclett.4c00711
17) S. J. Qian, H. Cao, Y. G. Wang, J. Li, "Controlling the Selectivity of Electrocatalytic NO Reduction through pH and Potential Regulation on Single-Atom Catalysts", J. Am. Chem. Soc. 2024, 146(18), 12530-12537, DOI: 10.1021/jacs.4c00827
16) S. H. Talib, B. Bashir, M. A. Khan, B. Ali, S. Mohamed, A. Qurashi, J. Li, "Improving the Efficiency of Water Splitting and Oxygen Reduction Via Single-Atom Anchoring on Graphyne Support", Energy Environ. Mater. 2024, e12723, DOI: 10.1002/eem2.12723
15) K. Harrath, Z. Yao, Y.-F. Jiang, Y.-G. Wang, J. Li, "Tailoring active-site spacing of single-atom catalyst for CH4-to-CH3OH conversion: Co1/UiO-66 MOF as an exemplary model", J. Phys. Chem. C 2024, 128(13), 5579-5589, DOI: 10.1021/acs.jpcc.4c00742
14) X.-R. Dong, J.-X. Zhang, T.-T. Chen, C.-Q. Xu, J. Li, "Metal-Centered Boron-Wheel Cluster of Y@B112- with Rare D11h Symmetry", Inorg. Chem. 2024, 63(14), 6276-6284, DOI: 10.1021/acs.inorgchem.3c04636
13) L. Xu, X.-K. Zhao, H. Cao, H.-S. Hu, J. Li, J. Chen, C. Xu, "Complexation of Hexavalent Neptunium(VI) with Oxydiacetic Acid and Its Amide Derivatives in Aqueous Solution: Spectrophotometry and DFT Calculations", Inorg. Chem. 2024, 63(14), 6173-6183, DOI: 10.1021/acs.inorgchem.3c04221
12) Y. Guo, X.-L. Jiang, Q.-Y. Wu, K. Liu, W. Wang, K.-Q. Hu, L. Mei, Z.-F. Chai, J. K. Gibson, J.-P. Yu, J. Li, W.-Q. Shi, "4f/5d Hybridization Induced Single-Electron Delocalization in an Azide-Bridged Dicerium Complex", J. Am. Chem. Soc. 2024, 146(10), 7088-7096, DOI: 10.1021/jacs.4c01047
11) Y.-Y. Zhang, H. Zheng, T. Wang, S. Jiang, W. Yan, C. Wang, Y. Zhao, J.-B. Lu, H.-S. Hu, J. Yang, W. Zhang, G. Wu, H. Xie, G. Li, L. Jiang, X. Yang, J. Li, "Spectroscopic and Theoretical Identifications of Two Structural Motifs of (H2O)10 Cluster", J. Phys. Chem. Lett. 2024, 15, 3055-3060, DOI: 10.1021/acs.jpclett.4c00210
10) M.-f. Li, S.-x. Yang, W.-J. Fu, X.-m. Wang, S.-m. Liu, X. Huang, J. Li, "Chlorine degradation of semi-aromatic polypiperazine-amide membranes and the mechanisms", J. Membr. Sci. 2024, 696, 122469, DOI: 10.1016/j.memsci.2024.122469
9) Y.-S. Ding, X.-L. Jiang, C.-Q. Xu, L. Li, J. Li, Z. Zheng, "Atomically Precise Semiconductor Clusters of Rare-Earth Tellurides", Nature Synth. 2024, 3(5), 655-661, DOI: 10.1038/s44160-024-00511-x
8) Y. Wang, T. Liu, Y.-Y. Zhang, B. Li, L. Tan, C. Li, X.-C. Shen, J. Li, "Cross-catenation between position-isomeric metallacages", Nature Commun. 2024, 15(1), 1363, DOI: 10.1038/s41467-024-45681-6
7) H. Xiang, R. Cheng, C. Ruan, C. Meng, Y. Gan, W. Cheng, Y. Zhao, C.-Q. Xu, J. Li, C. Yao, "A homologous series of macrocyclic Ni clusters: Synthesis, structures, and catalytic properties", Nanoscale 2024, 16(9), 4563-4570, DOI: 10.1039/D3NR06015B
6) X. Lu, Y.-Y. Zhang, W. Cheng, Y. Liu, Q. Li, X. Li, F. Dong, J. Li, X. Nie, "Chelating effect of siderophore desferrioxamine-B (DFO) on uranyl biomineralization mediated by Shewanella putrefaciens", Environ. Sci. Technol. 2024, 58(8), 3974-3984, DOI: 10.1021/acs.est.3c05753
5) H. Cao, X. Lv, S. Qian, J. Li, Y.-G. Wang, "Constant Potential Thermodynamic Integration for Obtaining the Free Energy Profile of Electrochemical Reaction", J. Phys. Chem. Lett. 2024, 15, 1314-1320, DOI: 10.1021/acs.jpclett.3c03318
4) Z. Zhang, J. Li, Y.-G. Wang, "Modeling Interfacial Dynamics on Single Atom Electrocatalysts: Explicit Solvation and Potential Dependence", Acc. Chem. Res. 2024, 57(2), 198-207, DOI: 10.1021/acs.accounts.3c00589
3) Y. Meng, H. Wang, J.-X. Liang, C. Zhu, J. Li, "Computational Screening of Pt1@Ti3C2T2 (T = O, S) MXene Catalysts for Water-Gas Shift Reaction", Precision Chem. 2024, 2(2), 70-80, DOI: 10.1021/prechem.3c00104
2) G. Xu, Y.-S. Cui, X.-L. Jiang, C.-Q. Xu, J. Li, X.-D. Chen, "Synthesis and Characterization of Iron Clusters with an Icosahedral [Fe@Fe12]16+ Core", Natl. Sci. Rev. 2024, 11(4), nwad327, DOI: 10.1093/nsr/nwad327
1) Q. You, X.-L. Jiang, W. Fan, Y.-S. Cui, Y. Zhao, S. Zhuang, W. Gu, L. Liao, C.-Q. Xu, J. Li, Z. Wu, "Pd8 Nanocluster with Nonmetal-to-Metall-Ring Coordination and Promising Photothermal Conversion Efficiency", Angew. Chem. Int. Ed. 2024, 63(3), e202313491, DOI: 10.1002/anie.202313491 and Angew. Chem. 2023, 136(3), e202313491, DOI: 10.1002/ange.202313491.
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