1. Journal of Physical Chemistry

51) 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

50) 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

49) 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

48) K. Harrath, Z. Yao, Y.-F. Jiang, Y.-G. Wang, J. Li, "Activity Origin of the Nickel Cluster on TiC Support for Nonoxidative Methane Conversion", J. Phys. Chem. Lett. 2023, 14(17), 4033-4041, DOI: 10.1021/acs.jpclett.3c00375

47) Y. Guo, X. Yu, Q. Yu, Y. Li, Y. Liu, C. Zhao, L. Jin, Z. Liu, J. Li, "Exploring Stability of Transition-Metal Single Atoms on Cu₂O Surfaces", J. Phys. Chem. C 2022, 126(18), 8065-8078, DOI: 10.1021/acs.jpcc.2c00751

46) N. Liu, X.-L. Ma, J. Li, H. Xiao, "Singly Dispersed Bimetallic Sites as Stable and Efficient Single-Cluster Catalysts for Activating N₂ and CO₂", J. Phys. Chem. C 2021, 125(49)27192–27198, DOI: 10.1021/acs.jpcc.1c07706

45) J.-C. Chen, H. Cao, J.-W. Chen, S.-J. Qian, G.-J. Xia, Y.-G. Wang, J. Li, "Heterogeneous Two-Atom Single-Cluster Catalysts for Nitrogen Electroreduction Reaction", J. Phys. Chem. C 2021, 125(36), 19821–19830, DOI: 10.1021/acs.jpcc.1c06339

44) M. Kulichenko, W.-J. Chen, Y.-Y. Zhang, C.-Q. Xu, J. Li, L.-S. Wang, “Double σ-Aromaticity in a Planar Zn-Doped Gold Cluster: Au₉Zn^–”, J. Phys. Chem. A 2021,125(21), 4606-4613, DOI:10.1021/acs.jpca.1c02954

43) Z.-Y. Jiang, T.-T. Chen, W.-J. Chen, W.-L. Li, J. Li, L.-S. Wang, "Expanded Inverse-Sandwich Complexes of Lanthanum Borides: La₂B₁₀^– and La₂B₁₁^–", J. Phys. Chem. A 2021, 125(12), 2622-2630, DOI: 10.1021/acs.jpca.1c01149

42) T.-H. Li, M. Yan, Y. Liu, Z.-Q. Huang, C.-R. Chang, J. Li, "Cooperative Catalysis by Multiple Active Centers in Nonoxidative Conversion of Methane", J. Phys. Chem. C 2020, 124(25), 13656–13663, DOI: 10.1021/acs.jpcc.0c01422

41) B. Zhang, Y. Yu, Z. Zhang, Y. Zhang, S. Jiang, Q. Li, S. Yang, H. Hu, W. Zhang, D. Dai, G. Wu, J. Li, D. Zhang, X. Yang, L. Jiang, "Infrared Spectroscopy of Neutral Water Dimer Based on a Tunable Vacuum Ultraviolet Free Electron Laser", J. Phys. Chem. Lett. 2020, 11(3), 851-855, DOI: 10.1021/acs.jpclett.9b03683

40) T.-T. Chen, W.-L. Li, H. Bai, W.-J. Chen, X.-R. Dong, J. Li, L.-S. Wang, "Re©B₈^– and Re©B₉^–: New Members of the Transition-Metal-Centered Borometallic Molecular Wheel Family", J.Phys. Chem. A 2019, 123(25), 5317-5324, DOI: 10.1021/acs.jpca.9b03942

39) W. Zhang, X. Ma, H. Xiao, M. Lei, J. Li, "Mechanistic Investigations on Thermal Hydrogenation of CO₂ to Methanol by Nanostructured CeO₂(100): The Crystal-Plane Effect on Catalytic Reactivity", J. Phys. Chem. C 2019, 123(18), 11763-11771, DOI: 10.1021/acs.jpcc.9b02120

38) D.-H. Xing, C.-Q. Xu, Y.-G. Wang, J. Li, "Heterogeneous Single-Cluster Catalysts for Selective Semihydrogenation of Acetylene with Graphdiyne-Supported Triatomic Clusters", J. Phys. Chem. C 2019, 123(16), 10494-10500, DOI: 10.1021/acs.jpcc.9b02029

37) J.-B. Lu, X.-L. Ma, J.-Q. Wang, J.-C. Liu, H. Xiao, J. Li, "Efficient Nitrogen Fixation via a Redox-Flexible Single-Fe-Site With Reverse-Dative Fe→B σ Bonding", J. Phys. Chem. A 2018, 122(18), 4530-4537, DOI: 10.1021/acs.jpca.8b02089

36) Q. T. Tran, S.-J. Lu, L.-J. Zhao, X.-L. Xu, H.-G. Xu, V. T. Tran, J. Li, W.-J. Zheng, "Spin-Orbit Splittings and Low-Lying Electronic States of AuSi and AuGe: Anion Photoelectron Spectroscopy and Ab Initio Calculations", J. Phys. Chem. A 2018, 122(13), 3374-3382, DOI: 10.1021/acs.jpca.8b01366

35) W.-L. Li, J.-B. Lu, L.-L. Zhao, R. Ponec, D. L. Cooper, J. Li, G. Frenking, "Electronic Structure and Bonding Situation in M₂O₂ (M = Be, Mg, Ca) Rhombic Clusters", J. Phys. Chem. A 2018, 122(10), 2816-2822, DOI: 10.1021/acs.jpca.8b01335

34) Y. Tang, Y.-G. Wang, J. Li, "Theoretical Investigations of Pt₁@CeO₂ Single-Atom Catalyst for CO Oxidation", J. Phys. Chem. C 2017, 121(21), 11281-11289, DOI: 10.1021/acs.jpcc.7b00313

33) C.-Q. Xu, D.-H. Xing, H. Xiao, J. Li, "Manipulating Stabilities and Catalytic Properties of Trinuclear Metal Clusters through Tuning the Chemical Bonding: H₂ Adsorption and Activation", J. Phys. Chem. C 2017, 121(20), 10992-11001, DOI: 10.1021/acs.jpcc.7b00081

32) J. Su, W.-L. Li, G. V. Lopez, T. Jian, G.-J. Cao, W.-L. Li, W.H.E. Schwarz, L.-S. Wang, J. Li, "Probing the Electronic Structure and Chemical Bonding of Mono-Uranium Oxides with Different Oxidation States: UO_x^- and UO_x (x = 3-5) ", J. Phys. Chem. A 2016, 120(7), 1084-1096, DOI: 10.1021/acs.jpca.5b11354

31) Y. Tang, S. Zhao, B. Long, J.-C. Liu, J. Li, "On the Nature of Support Effects of Metal Dioxides MO₂ (M = Ti, Zr, Hf, Ce,Th) in Single-Atom Gold Catalysts: Importance of Quantum Primogenic Effect", J. Phys. Chem. C 2016, 120(31), 17514-17526, DOI: 10.1021/acs.jpcc.6b05338

30) J. K. Gibson, H.-S. Hu, M. J. V. Stipdonk, G. Berden, J. Oomens, J. Li, "​​Infrared Multiphoton Dissociation Spectroscopy of a Gas-Phase Complex of Uranyl and 3-Oxa-Glutaramide: An Extreme Red-Shift of the [O=U=O]²⁺​ Asymmetric Stretch"​, J. Phys. Chem. A ​2015, 119(14)​, 3366-3374, DOI: 10.1021/jp512599e

29) C.-R. Chang, B. Long, X.-F. Yang, J. Li, "Theoretical Studies on the Synergetic Effects of Au-Pd Bimetallic Catalysts in the Selective Oxidation of Methanol", J. Phys. Chem. C 2015, 119(28), 16072-16081, DOI: 10.1021/acs.jpcc.5b03965

28) J.-B. Liu, X. Chen, Y.-H. Qiu, C.-F. Xu, W. H. E. Schwarz, J. Li, “Theoretical Studies of Structure and Dynamics of Molten Salts: The LiF-ThF₄ System”, J. Phys. Chem. B 2014, 118(48), 13954-13962, DOI: 10.1021/jp509425p

27) J.-X. Liang , J. Lin , X.-F. Yang , A.-Q. Wang , B.-T Qiao , J.-Y Liu , T. Zhang , J. Li, ”Theoretical and Experimental Investigations on Single-Atom Catalysis: Ir₁/FeO_x for CO Oxidation”, J. Phys. Chem. C 2014, 118(38), 21945-21951, DOI:10.1021/jp503769d

26) Y. Zhang, X.-D. Wang, Y.-Y. Zhu, B.-L. Hou, X.-F. Yang, X. Liu, J.-H. Wang, J. Li, T. Zhang, "Characterization of Fe Substitution Into La-Hexaaluminate Systems and the Effect on N₂O Catalytic Decomposition", J. Phys. Chem. C 2014, 118(4), 1999-2010, DOI:10.1021/jp410207d

25) Y. Gong, H.-S.Hu, L.-F. Rao, J. Li, J. K. Gibson, "Experimental and Theoretical Studies on the Fragmentation of Gas-Phase Uranyl-, Neptunyl-, and Plutonyl-Diglycolamide Complexes", J. Phys. Chem. A2013, 117(40), 10544-10550, DOI:10.1021/jp4076977

24) Y.-G. Wang, D.-H. Mei, J. Li, R. Rousseau, " DFT+U Study on the Localized Electronic States and Their Potential Role During H₂O Dissociation and CO Oxidation Processes on CeO₂(111) Surface", J. Phys. Chem. C 2013, 117(44), 23082-23089, DOI:10.1021/jp409953u

23) J. Su, F. Wei, W. H. E. Schwarz, J. Li, "Deduction of Bond Length Changes of Symmetric Molecules from Experimental Vibrational Progressions, Including a Topological Mass Factor", J. Phys. Chem. A 2012, 116 (50), 12299–12304, DOI: 10.1021/jp305035y

22) X. Wei, X.-F. Yang, A.-Q Wang, L. Li, X.-Y. Liu, T. Zhang, C.-Y. Mou, J. Li, "Bimetallic Au−Pd Alloy Catalysts for N₂O Decomposition: Effects of Surface Structures on Catalytic Activity", J. Phys. Chem. C 2012, 116(10), 6222−6232, DOI:10.1021/jp210555s

21) Y.-F. Zhao, R. Rousseau, J. Li, D.-H. Mei, "Theoretical Study of Syngas Hydrogenation to Methanol on the Polar Zn-Terminated ZnO(0001) Surface", J. Phys. Chem. C 2012, 116(30), 15952−15961, DOI:10.1021/jp211055s

20) X.-F. Wang, H. G. Cho, L. Andrews, M.-Y. Chen, D. A. Dixion, H.-S. Hu, J. Li, "Matrix Infrared Spectroscopic and Computational Investigations of the Lanthanide-Methylene Complexes CH₂LnF₂ with Single Ln-C Bonds", J. Phys. Chem. A 2011, 115(10), 1913-1921, DOI:10.1021/jp111592e

19) R. Pal, W. Huang, Y.-L. Wang, H.-S. Hu, S. Bulusu, X.-G. Xiong, J. Li, L.-S. Wang, X.-C. Zeng, "Chemisorption-Induced 2D–3D–2D Structural Transitions in Gold Heptamer: (CO)_nAu₇^– (n = 1–4)", J. Phys. Chem. Lett. 2011, 2(18), 2288−2293, DOI:10.1021/jz201023q

18) H. Xiao, H.-S. Hu, W. H. E. Schwarz, J. Li, "Theoretical Investigations of Geometry, Electronic Structure and Stability of UO₆: Octahedral Uranium Hexoxide and Its Isomers", J. Phys. Chem. A 2010, 114(33), 8837−8844, DOI:10.1021/jp102107n

17) Y.-L. Wang, H.-J. Zhai, L. Xu, J. Li, L.-S. Wang, "Vibrationally Resolved Photoelectron Spectroscopy of Di-Gold Carbonyl Clusters Au₂(CO)_n⁻(n=1-3): Experiment and Theory", J. Phys. Chem. A 2010, 114(3), 1247−1254, DOI:10.1021/jp903558v

16) Y.-L. Wang, X.-B. Wang, X.-P. Xing, F. Wei, J. Li, L.-S. Wang, "Photoelectron Imaging and Spectroscopy of MI₂⁻(M=Cs, Cu, Au): Evolution from Ionic to Covalent Bonding", J. Phys. Chem. A 2010, 114(42), 11244−11251, DOI:10.1021/jp103173d

15) X.-F. Yang, A.-Q. Wang, Y.-L. Wang, T. Zhang, J. Li, "Unusual Selectivity of Gold Catalysts for Hydrogenation of 1,3-Butadiene toward cis-2-Butene: A Joint Experimental and Theoretical Investigation", J. Phys. Chem. C 2010, 114(7), 3131−3139, DOI:10.1021/jp9107415

14) X.-F. Yang, A.-Q. Wang, X.-D. Wang, T. Zhang, K. Han, J. Li, "Combined Experimental and Theoretical Investigation on the Selectivities of Ag, Au, and Pt Catalysts for Hydrogenation of Crotonaldehyde", J. Phys. Chem. C 2009, 113(49), 20918−20926, DOI:10.1021/jp905687g

13) Y.-Y. Zhao, J. Su, Y. Gong, J. Li, M.-F. Zhou, "Noble-Gas-Induced Disproportionation Reactions: Facile Superoxo-to-Peroxo Conversion on Chromium Dioxide", J. Phys. Chem. A 2008, 112(37), 8606−8611, DOI:10.1021/jp804995d

12) C. R. De Silva, J. Li, Z.-P. Zheng, L. R. Corrales, “Correlation of Calculated  Excited-State Energies and Experimental Quantum Yields of Luminescent Tb(III) β-diketonates”, J. Phys. Chem. A 2008, 112(20), 4527-4530, DOI: 10.1021/jp8002799. (Featured on the cover of JPCA issue 20, 2008.)

11) H.-J. Zhai, L.-L. Pan, B. Dai, B. Kiran, J. Li, L.-S. Wang, "Chemisorption-Induced Structural Changes and Transition from Chemisorption to Physisorption in Au₆(CO)_n⁻ (n=4-9)", J. Phys. Chem.C 2008, 112(31), 11920−11928, DOI:10.1021/jp803161b

10) D. Yu. Zubarev, A. I. Boldyrev, J. Li, H.-J. Zhai, L.-S. Wang, “On the Chemical Bonding of Gold in Auro-Boron Oxide Clusters Au_nBO^- (n = 1-3)”, J. Phys. Chem. A 2007, 111(9), 1648-1658, DOI: 10.1021/jp0657437

9) J. Li, S. M. Kathmann, G. K. Schenter, M. Gutowski, “Isomers and Conformers of H(NH₂BH₂)_nH Oligomers: Understanding the Geometries and Electronic Structure of Boron-Nitrogen-Hydrogen Compounds as Potential Hydrogen Storage Materials”, J. Phys. Chem. C 2007, 111(8), 3294-3299, DOI: 10.1021/jp066360b

8) X. Gu, S. Bulusu, X. Li, X.-C. Zeng, J. Li, X.-G. Gong, L.-S. Wang, “Au₃₄^-: A Fluxional Core-Shell Cluster”, J. Phys. Chem. C 2007, 111(23), 8228-8232, DOI: 10.1021/jp071960b

7) L.-F. Cui, X. Huang, L.-M. Wang, J. Li, L.-S. Wang, "Pb₁₂^2- : Plumbaspherene", J. Phys. Chem. A 2006, 110(34), 10169-10172, DOI:10.1021/jp063617x

6) M.-F. Zhou, X. Jin, J. Li, “Reactions of Cerium Atoms and Dicerium Molecules with CO: Formation of Cerium Carbonyls and Photoconversion to CO-Activated Insertion Molecules”, J. Phys. Chem. A 2006, 110(34), 10206-10211, DOI: 10.1021/jp062073w

5) X. Huang, H.-J. Zhai, J. Li, L.-S. Wang, “On the Structure and Chemical Bonding in W₃O_n^- and W₃O_n (n = 7-10): W₃O₈ As A Potential Molecular Model for O-Deficient Defect Sites in Tungsten Oxides”, J. Phys. Chem. A 2006, 110(1), 85-92, DOI: 10.1021/jp055325m

4) H.-J. Zhai, X. Huang, L.-F. Cui, X. Li, J. Li, L.-S. Wang, “Electronic and Structural Evolution and Chemical Bonding in Ditungsten Oxide Clusters: W₂O_n^- and W₂O_n (n = 1-6)”, J. Phys. Chem. A 2005, 109(27), 6019-6030, DOI: 10.1021/jp051496f

3) W.-J. Zheng, K. H. Bowen, Jr., J. Li, I. Dabkowska, M. Gutowski, “Electronic Structure Differences in ZrO₂ vs HfO₂”, J. Phys. Chem. A 2005, 109(50), 11521-11525, DOI: 10.1021/jp053593e

2) X. Yang, T. Waters, X.-B. Wang, R. A. J. O'Hair, A. G. Wedd, J. Li, D. A. Dixon, L.-S. Wang, “Photoelectron Spectroscopy of Free Polyoxoanions Mo₆O₁₉^2- and W₆O₁₉^2- in the Gas Phase”, J. Phys. Chem. A 2004, 108(46), 10089-10093, DOI: 10.1021/jp047592i

1) H.-F. Zhang, M. Stender, R. Zhang, C.-M. Wang, Jun Li, L.-S. Wang, "Toward Solution Synthesis of the Tetrahedral Au20 Cluster", J. Phys. Chem. B 2004, 108(33), 12259-12263, DOI: 10.1021/jp048636q

2. Journal of Chemical Physics

16) H. Zheng, Y.-Y. Zhang, T. Wang, S. Jiang, W. Yan, C. Wang, Y. Zhao, H.-S. Hu, J. Yang, W. Zhang, G. Wu, D. Dai, G. Li, J. Li, X. Yang, L. Jiang, "Spectroscopic snapshot for neutral water nonamer (H₂O)₉: Adding a H₂O onto a hydrogen bond-unbroken edge of (H₂O)₈", J. Chem. Phys. 2023, 158(1), 014301, DOI: 10.1063/5.0131217

15) J. Zhao, C.-X. Chi, L.-Y. Meng, X.-L. Jiang, J. Grunenberg, H.-S. Hu, M.-F. Zhou, J. Li, W. H. E. Schwarz, "Cis- and Trans-Binding Influences in [NUO·(N₂)_n]⁺", J. Chem. Phys. 2022, 157(5), 054301, D OI: 10.1063/5.0098068

14) E. C. H. Sykes, P. Christopher, J. Li, "Fundamental Insights into Heterogeneous Single-Atom Catalysis", J. Chem. Phys. 2021, 155(21), 210401, DOI: 10.1063/5.0073628

13) S.-Y. He, T.-H. Li, Z.-Q. Huang, Y. Liu, J. Li, C.-R. Chang, ”Screening Silica-Confined Single-Atom Catalysts for Nonoxidative Conversion of Methane”, J. Chem. Phys. 2021, 154, 174706, DOI: 10.1063/5.0048962

12) T. Jian, W.-L. Li, I. A. Popov, G. V. Lopez, X. Chen, A. I. Boldyrev, J. Li, L.-S. Wang, "Manganese-Centered Tubular Boron Cluster -MnB₁₆^-: A New Class of Transition-Metal Molecules", J. Chem. Phys. 2016, 144(15), 154310, DOI: 10.1063/1.4946796

11) Y.-J. Wang, Y.-F. Zhao, W.-L. Li, T. Jian, Q. Chen, X.-R. You, T. Ou, X.-Y. Zhao, H.-J. Zhai, S.-D. Li, J. Li, L.-S. Wang, "Observation and Characterization of the Smallest Borospherene, B₂₈^- and B₂₈", J. Chem. Phys. 2016, 144(6), 064307, DOI: 10.1063/1.4941380

10) S. K. Roy, T. Jian, G. V. Lopez, W.-L. Li, J. Su, D. H. Bross, K. A. Peterson, L.-S. Wang, J. Li, "A Combined Photoelectron Spectroscopy and Relativistic ab Initio Studies of the Electronic Structures of UFO and UFO^-", J. Chem. Phys. 2016, 144(8), 084309, DOI: 10.1063/1.4942188

9) J. Su, P. D. Dau, H.-T. Liu, D.-L. Huang, F. Wei, W. H. E. Schwarz, J. Li, L.-S. Wang, "Photoelectron Spectroscopy and Theoretical Studies of Gaseous Uranium Hexachlorides in Different Oxidation States: UCl₆^q- (q=0−2)", J. Chem. Phys. 2015, 142(13), 134308, DOI: 10.1063/1.4916399

8) W.-L. Li, H.-S. Hu, T. Jian, G. V. Lopez, J. Su, J. Li, L.-S. Wang, "Probing the Electronic Structure of Low Oxidation-State Uranium Fluoride Molecules UF_x^– (x=2-4)", J. Chem. Phys. 2013, 139(24), 244303, DOI:10.1063/1.4851475

7) W.-L. Li, J. Su, T. Jian, G. V. Lopez, H.-S. Hu, G.-J. Cao, J. Li, L.-S. Wang, "Strong Electron Correlation in UO₂^–: A Photoelectron Spectroscopy and Relativistic Quantum Chemistry Study", J. Chem. Phys. 2014, 140(9), 094306, DOI:10.1063/1.4867278

6) P. D. Dau, J. Su, H.-T. Liu, D.-L. Huang, J. Li, L-S. Wang, "Photoelectron Spectroscopy and Theoretical Studies of UF₅⁻and UF₆⁻", J. Chem. Phys. 2012, 136(19), 194304, DOI:10.1063/1.4716182

5) P. D. Dau, J. Su, H.-T. Liu, D.-L. Huang, J. Li, L.-S. Wang, "Photoelectron Spectroscopy and the Electronic Structure of the Uranyl Tetrachloride Dianion: UO₂Cl₄²⁻", J. Chem. Phys. 2012, 137(6), 064315, DOI:10.1063/1.4742062

4) L.-L. Pan, J. Li, L.-S. Wang, “Low-Lying Isomers of the B₉⁻ Boron Cluster: The Planar Molecular Wheel Versus Three-Dimensional Structures”, J. Chem. Phys. 2008, 129(2), 024302, DOI:10.1063/1.2948405

3) S.-Y. Du, J. S. Francisco, G. K. Schenter, T. D. Iordanov, B. C. Garrett, M. Dupuis, J. Li, “The OH Radical-H₂O Molecular Interaction Potential”, J. Chem. Phys. 2006, 124(22), 224318, DOI: 10.1063/1.2200701

2) J. S. Hager, J. Zahardis, R. M. Pagni, R. N. Compton, J. Li, “Raman Under Nitrogen. The High-Resolution Raman Spectroscopy of Crystalline Uranocene, Thorocene, and Ferrocene”, J. Chem. Phys. 2004, 120(6), 2708-2718, DOI: 10.1063/1.1637586

1) H.-J. Zhai, J. Li, L.-S. Wang, “Icosahedral Gold Cage Clusters: M@Au₁₂^- (M = V, Nb, and Ta)”, J. Chem. Phys. 2004, 121(17), 8369-8374, DOI: 10.1063/1.1799574

3. Physical Chemistry Chemical Physics

6) L. O. Paz-Borbón, F. Buendía, I. L. Garzón, A. Posada- Amarillas, F. Illas, J. Li, "CeO₂(111) Electronic Reducibility Tuned by Ultra-Small Supported Bimetallic Pt-Cu Clusters", Phys. Chem. Chem. Phys. 2019, 21(28), 15286-15296, DOI: 10.1039/C9CP01772K

5) H.-R. Li, H. Liu, X.-X. Tian, W.-Y. Zan, Y.-W. Mu, H.-G. Lu, J. Li, Y.-K. Wang, S.-D. Li, "Structural Transition in Metal-Centered Boron Clusters: from Tubular Molecular Rotors Ta@B₂₁ and Ta@B₂₂⁺ to Cage-Like Endohedral Metalloborospherene Ta@B₂₂⁻", Phys. Chem. Chem. Phys. 2017, 19(39), 27025-27030, DOI: 10.1039/C7CP05179D

4) J.-B. Lu, J.-W. Jian, W. Huang, H.-L. Lin, J. Li, M.-F. Zhou, "Experimental and Theoretical Identification of Fe(VII) Oxidation State in FeO₄ ^-", Phys. Chem. Chem. Phys. 2016, 18(45), 31125-31131, DOI: 10.1039/C6CP06753

3) G.-J. Cao, H.-G. Xu, W.-J. Zheng, J. Li, "Theoretical and Experimental Studies of the Interactions between Au₂^- and Nucleobases", Phys. Chem. Chem. Phys. 2014, 16(7), 2928-2935, DOI:10.1039/C3CP54478H 

2) C.-G. Ning, X.-G. Xiong, Y.-L. Wang, J. Li, L.-S. Wang, "Probing the Electronic Structure and Chemical Bonding of the ‘‘Staple’’ Motifs of Thiolate Gold Nanoparticles: Au(SCH₃) ₂^- and Au₂(SCH₃) ₃^-", Phys. Chem. Chem. Phys. 2012, 14(26), 9323−9329, DOI:10.1039/C2CP23490D

1) X.-F. Yang,  Y.-L. Wang, Y.-F. Zhao, A.-Q. Wang, T. Zhang, J. Li, "Adsorption-Induced Structural Changes of Gold Cations from Two-to Three-Dimensions", Phys. Chem. Chem. Phys. 2010, 12(12), 3038−3043, DOI:10.1039/b921367h

4. Chemical Physics Letters

4) X.-M. Luo, T. Jian, L.-J. Cheng, W.-L. Li, Q. Chen, R. Li, H.-J. Zhai, S.-D. Li, A. I. Boldyrev, J. Li, L.-S. Wang, "B₂₆⁻: The Smallest Planar Boron Cluster with a Hexagonal Vacancy and a Complicated Potential Landscape", Chem. Phys. Lett. 2017, 683, 336-341, DOI: 10.1016/j.cplett.2016.12.051

3) H.-S. Hu, Y.-F. Zhao, J. R. Hammond, E. J. Bylaska, E. Aprà, H. J. J. van Dam, J. Li, N. Govind, K. Kowalski, "Theoretical Studies of the Global Minima and Polarizabilities of Small Lithium Clusters", Chem. Phys. Lett. 2016, 644, 235-242, DOI:10.1016/j.cplett.2015.11.049

2) K.-C. Wu, J. Li, C.-S. Lin, “Remarkable Second-Order Optical Nonlinearity of Nano-Sized Au₂₀ Cluster: A TDDFT Study”, Chem. Phys. Lett. 2004, 388(4-6), 353-357, DOI: 10.1016/j.cplett.2004.03.033

1) A.-C. Tang, Q.-S. Li, C.-W. Liu, J. Li, "Symmetrical Clusters of Carbon and Boron", Chem. Phys. Lett.1993, 201(5, 6), 465-469, DOI: 10.1016/0009-2614(93)85102-T

5. Chemical Physics

1) X.-B. Wang, Y.-L. Wang, H.-K. Woo, J. Li, G.-S. Wu, L.-S. Wang, “Free Tetra- and Hexa-Coordinated Platinum-Cyanide Dianions, Pt(CN)₄^2- and Pt(CN)₆^2-. A Combined Photodetachment Photoelectron Spectroscopic and Theoretical Study”, Chem. Phys. 2006, 329(1-3), 230-238, DOI: 10.1016/j.chemphys.2006.07.018

6. Applied Physics A

1) K.-C. Wu, J. Li, C.-S. Lin, C. Mang, B.-T. Zhuang, “Infrared Absorption-Edges of Molecular Nonlinear Optical Crystals: An Ab Initio Calculation”, Appl. Phys. A 2003, 76(3), 427-431, DOI: 10.1007/s00339-002-1888-4

7. Journal of Chemical Theory and Computation

7) J.-B. Lu, X.-L. Jiang, H.-S. Hu, J. Li, "Norm-Conserving 4f-in-Core Pseudopotentials and Basis Sets Optimized for Trivalent Lanthanides (Ln = Ce–Lu)", J. Chem. Theory Comput. 2023, 19(1), 82-96, DOI: 10.1021/acs.jctc.2c00922

6) J.-B. Lu, D. C. Cantu, C.-Q. Xu, M.-T. Nguyen, H.-S. Hu, V.-A. Glezakou, R. Rousseau, J. Li, “Norm-Conserving Pseudopotentials and Basis Sets to Explore Actinide Chemistry in Complex Environments”, J. Chem. Theory Comput. 2021, 17(6), 3360-3371, DOI:10.1021/acs.jctc.1c00026

5) J.-B. Lu, D. C. Cantu, M.-T. Nguyen, J. Li, V.-A. Glezakou, R. Rousseau, “Norm-Conserving Pseudopotentials and Basis Sets to Explore Lanthanide Chemistry in Complex Environments”, J. Chem. Theory Comput. 2019, 15(11), 5987-5997, DOI: 10.1021/acs.jctc.9b00553

4) X. Chen, M. Jørgensen, J. Li, B. Hammer, "Atomic Energies from a Convolutional Neural Network", J. Chem. Theory Comput. 2018, 14(7), 3933-3942, DOI: 10.1021/acs.jctc.8b00149

3) W. Huang, D.-H. Xing, J.-B. Lu, B. Long, W.H.E. Schwarz, J. Li, "How Much Can Density Functional Approximations (DFA) Fail? The Extreme Case of the FeO₄ Species", J. Chem. Theory Comput. 2016, 12(4), 1525-1533, DOI: 10.1021/acs.jctc.5b01040

2) J. Su, Y.-L. Wang, F. Wei , W. H. E. Schwarz, J. Li, "Theoretical Study of the Luminescent States and Electroniv Spectra of UO₂Cl₂ in an Argon Matrix", J. Chem. Theory Comput. 2011, 7(10), 3293−3303, DOI:10.1021/ct200419x

1) F. Wei, G.-S. Wu, W.H.E. Schwarz, J. Li, "Excited States and Absorption Spectra of UF₆: A RASPT2 Theoretical Study with Spin–Orbit Coupling", J. Chem. Theory Comput. 2011, 7(10), 3223−3231, DOI:10.1021/ct2000233

8. Theoretical Chemistry Accounts

1) F. Wei, G.-S. Wu, W. H. E. Schwarz, J. Li, "Geometries, Electronic Structures, and Excited States of UN₂, NUO⁺, and UO²₂₊: a Combined CCSD(T), RAS/CASPT2 and TDDFT Study", Theor. Chem. Acc. 2011, 129(3-5), 467−481, DOI:10.1007/s00214-010-0885-5

9. Journal Catalysis

1) Y.-F. Zhao, Y. Yang, C. Mims, C. H. F. Peden, J. Li, D.-H. Mei, "Insight into Methanol Synthesis from CO₂Hydrogenation on Cu(111): Complex Reaction Network and the Effects of H₂O", J. Catal. 2011, 281(2), 199−211, DOI:10.1016/j.jcat.2011.04.012

10. ACS Catalysis

18) G. Wang, X.-L. Jiang, Y.-F. Jiang, Y.-G. Wang, J. Li, "Screened Fe₃ and Ru₃ single-cluster catalysts anchored on MoS₂ support for selective hydrogenation of CO₂", ACS Catal. 2023, 13(13), 8413-8422, DOI: 10.1021/acscatal.3c00617

17) T. Ban, X.-Y. Yu, H.-Z. Kang, Z.-Q. Huang, J. Li, C.-R. Chang, "Design of SA-FLP Dual Active Sites for Nonoxidative Coupling of Methane", ACS Catal. 2023, 13(2), 1299-1309, DOI: 10.1021/acscatal.2c04479

16) S.-J. Qian, H. Cao, J.-W. Chen, J.-C. Chen, Y.-G. Wang, J. Li, "Critical Role of Explicit Inclusion of Solvent and Electrode Potential in the Electrochemical Description of Nitrogen Reduction", ACS Catal. 2022, 12(18), 11530-11540, DOI: 10.1021/acscatal.2c03186

15) Y. Zhou, C.-Q. Xu, Z. Tan, H. Cai, X. Wang, J. Li, L. Zheng, C.-t. Au, J. Li, L. Jiang, “Integrating Dissociative and Associative Routes for Efficient Ammonia Synthesis over A TiCN-Promoted Ru-Based Catalyst”, ACS Catal. 2022, 12(4), 2651-2660, DOI: 10.1021/acscatal.1c05613

14) Z.-Q. Huang, Y.-T. Chen, C.-R. Chang, J. Li, "Theoretical Insights into Dual-Metal-Site Catalysts for the Nonoxidative Coupling of Methane", ACS Catal. 2021, 11(21), 13149–13159, DOI: 10.1021/acscatal.1c02597

13) S. H. Talib, Z. Lu, X. Yu, K. Ahmad, B. Bashir, Z. Yang, Jun Li, "Theoretical Inspection of M₁/PMA Single-Atom Electrocatalyst: Ultra-High Performance for Water Splitting (HER/OER) and Oxygen Reduction Reactions (OER)", ACS Catal. 2021, 11(14), 8929–8941, DOI: 10.1021/acscatal.1c01294

12) X.-N. Li, Y.-Q. Zeng, C.-W. TUNG, Y.-R. Lu, S. Baskaran, S.-F. Hung, S.-F. Wang, C.-Q. Xu, J.-H. Wang, T.-S. Chan, H. M. Chen, J.-C. Jiang, Q. Yu, Y.-Q. Huang, J. Li, T. Zhang, B. Liu, “Unveiling the In-Situ Generation of Monovalent Fe(I) Site in Single-Fe-Atom Catalyst for Electrochemical CO₂ Reduction”, ACS Catal. 2021, in press.

11) S. H. Talib, S. Hussain, S. Baskaran, Z. Lu, J. Li, "Chromium Single-Atom Catalyst with Graphyne Support: A Theoretical Study of NO Oxidation and Reduction", ACS Catal. 2020, 10, 11951-11961, DOI: 10.1021/acscatal.0c01175

10) Z. Chen, , Y. Chen, S. Chao, X. Dong, W. Chen, J. Luo, C. Liu, D. Wang, C. Chen, W. Li, J. Li, Y. Li, "Single-Atom Au^I-N₃ Site for Acetylene Hydrochlorination Reaction", ACS Catal. 2020, 10(3), 1865-1870, DOI: 10.1021/acscatal.9b05212

9) K. Harrath, X. Yu, H. Xiao, J. Li, "The Key Role of Support Surface Hydrogenation in the CH₄ to CH₃OH Selective Oxidation by ZrO₂-Supported Single-Atom Catalyst", ACS Catal. 2019, 9(10), 8903-8909, DOI: 10.1021/acscatal.9b02093

8) N. Doudin, S. F. Yuk, M. D. Marcinkowski, M.-T. Nguyen, J.-C. Liu, Y. Wang, Z. Novotny, B. D. Kay, J. Li, V.-A. Glezakou, G. Parkinson, R. Rousseau, Z. Dohnálek, “Understanding Heterolytic H₂ Cleavage and Water-Assisted Hydrogen Spillover on Fe₃O₄(001)-Supported Single Palladium Atoms”, ACS Catal. 2019, 9, 7876-7887, DOI: 10.1021/acscatal.9b01425

7) Z.-Q. Huang, T.-Y. Zhang, C.-R. Chang, J. Li, "Dynamic Frustrated Lewis Pairs on Ceria for Direct Nonoxidative Coupling of Methane", ACS Catal. 2019, 9(6), 5523-5536, DOI: 10.1021/acscatal.9b00838

6) Y. Wang , H. Zhuo, H. Sun , X. Zhang , X. Dai, C. Luan, C. Qin, H. Zhao, J. Li, M. Wang, J.-Y. Ye, S.-G. Su, "Implanting Mo Atoms into Surface Lattice of Pt₃Mn Alloys Enclosed by High-Indexed Facets: Promoting Highly Active Sites for Ethylene Glycol Oxidation", ACS Catal. 2019, 9 (1), 442–455, DOI: 10.1021/acscatal.8b04447

5) S.-R. Zhang, Y. Tang, L. Nguyen, Y.-F. Zhao, Z.-L. Wu, T. W. Goh, J.-Y. Liu, Y.-Y. Li, T. Zhu, W.-Y. Huang, A. I. Frenkel, J. Li, F. Tao,"Catalysis on Singly Dispersed Rh Atoms Anchored on an Inert Support" , ACS Catal. 2018, 8(1), 110-121, DOI: 10.1021/acscatal.7b01788

4) J.-C. Liu, Y. Tang, C.-R. Chang, Y.-G. Wang, J. Li, "Mechanistic Insights into Propene Epoxidation with O₂-H₂O Mixture on Au₇/α-Al₂O₃: A Hydroproxyl Pathway from ab Initio Molecular Dynamics Simulations", ACS Catal. 2016, 6(4), 2525-2535, DOI: 10.1021/acscatal.6b00021

3) H.-R. Zhou, X.-F. Yang, L. Li, X.-Y. Liu, Y.-Q. Huang, X.-L. Pan, A.-Q. Wang, J. Li, T. Zhang, "PdZn Intermetallic Nanostructure with Pd-Zn-Pd Ensembles for Highly Active and Chemoselective Semi-Hydrogenation of Acetylene", ACS Catal. 2016, 6(2), 1054-1061, DOI: 10.1021/acscatal.5b01933

2) B.-T. Qiao, J.-X. Liu, Y.-G. Wang, Q.-Q. Lin, X.-Y. Liu, A.-Q. Wang, J. Li, T. Zhang, J.-Y. (Jimmy) Liu, "Highly Efficient Catalysis of Preferential Oxidation of CO in H₂-Rich Stream by Gold Single-Atom Catalysts", ACS Catal. 2015, 5(11), 6249-6254, DOI: 10.1021/acscatal.5b01114

1) C.-R. Chang, X.-F. Yang, B. Long, J. Li, "A Water-Promoted Mechanism of Alcohol Oxidation on a Au (111) Surface: Understanding the Catalytic Behavior of Bulk Gold", ACS Catal. 2013, 3(8), 1693-1699, DOI:10.1021/cs400344r

11. Catalysis Today

1) P.-X. Zhang, Y.-G. Wang, Y.-Q. Huang, T. Zhang, G.-S.Wu, J. Li, "Density Functional Theory Investigations on the Catalytic Mechanisms of Hydrazine Decompositions on Ir(111)", Catal.Today2011, 165(1), 80−88, DOI:10.1016/j.cattod.2011.01.012

12. Catalysis Science Technology

4) J. Xu, R. Li, C.-Q. Xu, R. Zeng, Z. Jiang, B. Mei, J. Li, D. Meng, J. Chen, "Underpotential-deposition synthesis and in-line electrochemical analysis of single-atom copper electrocatalysts", Appl. Catal. B 2021, 289, 120028, DOI: 10.1016/j.apcatb.2021.120028

3) H.-X. Xu, C.-Q. Xu, D.-J. Cheng, J. Li, "Identification of Activity Trends for CO Oxidation on Supported Transition-Metal Single Atom Catalysts", Catal. Sci. Technol. 2017, 7(24), 5860-5871, DOI: 10.1039/C7CY00464H

2) J.-X. Liang, X.-F. Yang, A.-Q. Wang, T. Zhang, J. Li , "Theoretical Investigations on Non-Noble Metal Single-Atom Catalysis: Ni₁/FeO_x for CO Oxidation", Catal. Sci. Technol. 2016, 6(18), 6886-6892, DOI: 10.1039/C6CY00672H

1) C.-R. Chang, Z.-J. Zhao, K. Köhler, A. Genest, J. Li, N. Rösch, "Theoretical Study on the Leaching of Palladium in a CO Atmosphere", Catal. Sci. Technol. 2012, 2(11), 2238−2248, DOI:10.1039/C2CY20441J

13. Journal of Chemical Information and Modeling

1) K. Schuchardt, B. Didier, T. ElseThagen, L.-S. Sun, V. Gurumoorthi, J. Chase, J. Li, T. L. Windus, “Basis Set Exchange: A Community Database for Computational Sciences”, J. Chem. Inf. Model. 2007, 47(3), 1045-1052, DOI: 10.1021/ci600510j

14. Journal of Molecular Modeling

2) Y.Yi, B. Adrjan, J. Li, B. Hu, S. Roszak, “NMR Studies of Daidzein and Puerarin: Active Anti-Oxidants in Traditional Chinese Medicine”, J. Mol. Model. 2019, 25(202), 1-13, DOI: 10.1007/s00894-019-4090-8

1) H. Bai, Q. Chen, Y.-F. Zhao, Y. -B. Wu, H. -G. Lu, J. Li, S. -D. Li, "B₃₀H₈, B₃₉H₉^2-, B₄₂H₁₀, B₄₈H₁₀, and B₇₂H₁₂: Polycyclic Aromatic Snub Hydroboron Clusters Analogous to Polycyclic Aromatic Hydrocarbons", J. Mol. Model. 2013, 19(3), 1195–1204, DOI:10.1007/s00894-012-1640-8

15. Journal of Molecular Structure

1) Y. Yi, B. Adrjan, J. Wlodarz, J. Li, K. Jackowski, S. Roszak, "NMR Measurements and DFT Studies of Nuclear Magnetic Shielding in Emodin and Chuanxiongzine Molecules", J. Mol. Struct. 2018, 1166, 304-310, DOI: 10.1016/j.molstruc.2018.04.053

16. Journal of Molecular Structure: THEOCHEM

2) J. Li, C.-W. Liu, J.-X. Lu, "Ab Initio Studies on the Electronic Structures of Certain 10π-Electron Six-Membered Ring Compounds", J. Mol. Struct. (Theochem) 1993, 280(2-3), 223-231, DOI: 10.1016/0166-1280(93)80009-O

1) Y.-G. Wang, J. Wang, J. Li, "Electronic Structures of [Mo₃(μ₃-X)(μ₂-S₂)₃]⁴⁺ (M = Mo, Ti) Cluster Compounds and the Effects of the μ₃-X Cap to the Self-Assembly in Cluster Synthesis", J. Mol. Struct. (Theochem) 1991, 256, 165-171, DOI: 10.1016/0166-1280(91)85141-S

17. Journal of Molecular Spectroscopy

1) Y.-Z. Li, Y. G, X.-J Zhou, J. Su, J. Li, M.-F Zhou, "Infrared Spectroscopic and Theoretical Study of the Reactions of Cerium Atoms with Methanol in Solid Argon", J. Mol. Spectrosc. 2015, 310, 50-56, DOI: 10.1016/j.jms.2014.12.013

18. Molecular Simulation

1) Q. Xu, J. Kang, X. Chen, J. Li, "Catalytic Effect of Water on the HO₃+NO Formations from the HNO+O₃ Reaction in Tropospheric Conditions", Mol. Simulat. 2020, 46(6), 497-505, DOI: 10.1080/08927022.2020.1732962

19. Journal of Molecular Science

1) C.-W. Liu, J. Li, J.-X. Lu, "Ab Initio SCF-CMO Studies on the Electronic Structures and Aromaticity of Certain Inorganic Compounds with [A₃X₃] Six-Membered Rings", J. Mol. Sci. 1992, 8(2), 76.

20. International Journal of Mass Spectrometry

1) X.-G. Xiong, W.-H. Xu, J. Li, P. Pyykko, "Aspects of Bonding in Small Gold Clusters", Int. J. Mass Spectrom. 2013, 354-355, 15-18, DOI:10.1016/j.ijms.2013.08.006

21. Faraday Discussions

2) P. Pyykkö, X.-G. Xiong, J. Li, "Aurophilic Attractions between A Closed-Shell Molecule and A Gold Cluster", Faraday Discuss. 2011, 152, 169−178, DOI:10.1039/C1FD00018G

1) B. E. Bursten, M. L. Drummond, J. Li, “The Quantum Chemistry of d- and f-Element Complexes: From an Approximate Existence to Functional Happiness”, Faraday Discuss. 2003, 124, 1-24, DOI: 10.1039/B305317M

22. Journal of the Chemical Society, Faraday Transactions

1)J. Li, C.-W. Liu, J.-X. Lu, "Ab Initio Studies of Electronic Structures and Quasi-Aromaticity in M₃S_4-nO⁴⁺_n(M = Mo, W; n = 0-4) Clusters", J. Chem. Soc., Faraday Trans. 1994, 90(1), 39-45, DOI: 10.1039/FT9949000039

23. Chemistry of Materials

1) X.-Y. Liu, A.-Q. Wang, X.-F Yang, T. Zhang, C.-Y. Mou, D.-S. Su, J. Li, "Synthesis of Thermally Stable and Highly Active Bimetallic Au-Ag Nanoparticles on Inert Supports", Chem. Mater.2009, 21(2), 410−418, DOI:10.1021/cm8027725

24. Langmuir

1) T. Lu, H.-S. Wei, X.-F. Yang, J. Li, X.-D. Wang, T. Zhang, "Microemulsion-Controlled Synthesis of One-Dimensional Ir Nanowires and Their Catalytic Activity in Selective Hydrogenation of o-Chloronitrobenzene", Langmuir 2015, 31(1), 90-95, DOI: 10.1021/1a5040307

25. Chinese Journal of Structural Chemistry (EN)

5) X.-L. Ma, M. Li, J.-B. Lu, C.-Q. Xu, J. Li, "Recent Developments of Dinitrogen Activation on Metal Complexes and Clusters", Chin. J. Struct. Chem 2022, 41(12), 2212080-2212088, DOI: 10.14102/j.cnki.0254-5861.2022-0197

4) H.-S. Hu, X.-C. Xu, C.-Q. Xu, J. Li, “Recent Progresses in Experimental and Theoretical Studies of Actinide Clusters”, Chin. J. Struct. Chem. 2020, 39(7), 1201-1212, DOI: 10.14102/j.cnki.0254–5861.2011–2929

3) W.-L. Li , T.-T. Chen , Z.-Y. Jiang , L.-S. Wang , J. Li, “Recent Progresses in the Investigation of Rare-Earth Boron Inverse Sandwich Clusters”, Chin. J. Struct. Chem. 2020, 39(6), 1009-1018, DOI: 10.14102/j.cnki.0254–5861.2011–2891

2) H. Xiao, J. Li, "Benchmark Calculations on the Atomization Enthalpy, Geometry and Vibrational Frequencies of UF₆ with Relativistic DFT Methods", Chin. J. Struct. Chem. 2008, 27(8), 967−974.

1) X.-R. Lin, J. Li, C.-W. Liu, "Bonding Characteristics of Complexes [MoS₄(CuCN)_n]^2- (n = 1, 2)", Chin. J. Struct. Chem. 1993, 12(4), 307-311.

26. Chinese Physics Letters

1) K.-C. Wu, J. Li, "Infrared Absorption Cut-Off of Molecular Nonlinear Optical Crystals: Theoretical Studies on Vibrational Spectra of MDNB, Urea, and MNA Molecules", Chin. Phys. Lett. 1999, 16(12), 925-927, DOI: 10.1088/0256-307X/16/12/024

27. Chinese Chemical Letters

2) S. H. Talib, Z. Lu, B. Bashir, S. Hussain, K. Ahmad, S. U. D. Khan, S. Haider, Z. Yang, K. Hermansson, J. Li, “CO Oxidation on MXene (Mo₂CS₂) Supported Single-Atom Catalyst: A Termolecular Eley-Rideal Mechanism”, Chin. Chem. Lett. 2022, 33, DOI: 10.1016/j.cclet.2022.04.010

1) K.-C. Wu, J. Li, "Jahn-Teller Effect on Binary Indium Bromide -An Ab Initio Study", Chin. Chem. Lett. 1999, 10(11), 941-944.

28. Chinese Journal of Catalysis

11) J.-N. Hu, L.-C. Tian, H. Wang, Y. Meng, J.-X. Liang, C. Zhu, J. Li, "Theoretical screening of single-atom electrocatalysts of MXene-supported 3d-metals for efficient nitrogen reduction ", Chin. J. Catal. 2023, 52, 252-262, DOI: 10.1016/S1872-2067(23)64501-2

10) B. Chen, Y.-F. Jiang, H. Xiao, J. Li, "Bimetallic Single-Cluster Catalysts Anchored on Graphdiyne for Alkaline Hydrogen Evolution Reaction", Chin. J. Catal. 2023, 50, 306-313, DOI: 10.1016/S1872-2067(23)64459-6

9) X. Li, Y. Cao, J. Xiong, J. Li, H. Xiao, X. Li, Q. Gou, J. Ge, "Enzyme‐metal‐single‐atom hybrid catalysts for one‐pot chemoenzymatic reactions", Chin. J. Catal. 2023, 44, 139-145, DOI: 10.1016/S1872‐2067(22)64179‐2

8) Y.-F. Jiang, J.-C. Liu, C.-Q. Xu, J. Li, H. Xiao, "Breaking the scaling relations for efficient N₂-to-NH₃ conversion by a bowl active site design: Insight from LaRuSi and isostructural electrides", Chin. J. Catal. 2022, 43(8), 2183-2192, DOI: 10.1016/S1872-2067(22)64129-9

7) C. Zhu, J.-X. Liang, Y.-G. Wang, J. Li, "Non-Noble Metal Single-Atom Catalyst with MXene Support: Fe₁/Ti₂CO₂ for CO Oxidation", Chin. J. Catal. 2022, 43(7), 1830-1841, DOI: 10.1016/S1872‐2067(21)64027‐5

6) M. Zhou, M. Yang, X. Yang, X. Zhao, L. Sun, W. Deng, A. Wang, J. Li, T. Zhang, “On the Mechanism of H₂ Activation over Single-Atom Catalyst: An Understanding of Pt₁/WO_x in the Hydrogenolysis Reaction”, Chin. J. Catal. 2020, 41(3), 524–532, DOI: S1872-2067(19)63517-5

5) J. Li, J. -Y. Liu, T. Zhang, "Preface to the Special Issue of the International Symposium on Single-Atom Catalysis (ISSAC-2016)", Chin. J. Catal. 2017, 38(9), 1431-1431. DOI: 10.1016/S1872-2067(17)62895-X

4) J.-X. Liang, X.-F. Yang, C.-Q. Xu, T. Zhang, J. Li, "Catalytic Activities of Single-Atom Catalysts for CO Oxidation: Pt₁/FeO_x vs. Fe₁/FeO_x", Chin. J. Catal. 2017, 38(9), 1566-1573, DOI:10.1016/S1872-2067(17)62879-1

3) Y. Tang, Y.-G. Wang, J.-X. Liang, J. Li, “Investigation of Water Adsorption and Dissociation on Au₁/CeO₂ Single-Atom Catalysts Using Density Functional Theory”, Chin. J. Catal. 2017, 38(9), 1558-1565, DOI: 10.1016/S1872-2067(17)62829-8

2) Y.-G. Wang, X.-F. Yang, J. Li, "Theoretical Studies of CO Oxidation with Lattice Oxygen on Co₃O₄ Surfaces", Chin. J. Catal. 2016, 37(1), 193-198, DOI: 10.1016/S1872-2067(15)60969-X

1) Y.-G. Wang, X.-F. Yang, L.-H. Hu, Y.-D. Li, J. Li, "Theoretical Study of the Crystal Plane Effect and Ion-Pair Active Center for C-H Bond Activation by Co₃O₄ Nanocrystals", Chin. J. Catal.2014, 35(4), 462-467, DOI:10.1016/S1872-2067(14)60043-7

29. Progress in Natural Science: Materials International

2) Z.-D. Chen, J. Li, C.-W. Liu, J.-X. Lu, "Localized Molecular Orbital Studies of the Electronic Structures of a Typical [Mo₃S₄]⁴⁺ Cluster and Its Addition Products [Mo₃S₇]⁴⁺ and [Mo₃CuS₄]⁵⁺", Prog. Nat. Sci. 1991, 1(2), 133-144.

1) Z.-D. Chen, J. Li, C.-W. Liu, Q.-E. Zhang, J.-X. Lu, "Localized Molecular Orbital Studies of a Series of Planar Monocyclopolyenes-A Preliminary Investigation on the Use of Localized Molecular Orbitals as a Theoretical Method in the Analysis of the Nature of Aromaticity", Prog. Nat. Sci. 1991, 1(1), 33-47.

30. Computational and Theoretical Chemistry

2) W.-J. Fu, W.-L. Li, Y.-X. Zhang, J.-X. Zhang, J. Li, "Quantum Chemical Studies of the Electronic Structures of Anti-Tumor Agents: Au^IIIL⁺ (L=Porphine, Tetraphenylporphyrin)", Comp. Theore. Chem. 2022, 1211, 113685, DOI: 10.1016/j.comptc.2022.113685

1) X. Chen, Y.-F. Zhao, L.-S. Wang, J. Li, “Recent Progresses of Global Minimum Searches of Nanoclusters with a Constraint Basin-Hopping Algorithm in the TGMin Program”, Comp. Theore. Chem. 2017, 1107, 57-65, DOI: 10.​1016/​j.​comptc.​2016.​12.​028 (invited review)

31. Journal of Computational Chemistry

3) J.-B. Lu, X.-L. Jiang, J.-Q. Wang, H.-S. Hu, W. H. E. Schwarz, J. Li, "On the highest oxidation states of the actinoids in AnO₄ molecules (An = Ac – Cm): A DMRG-CASSCF study", J. Comput. Chem. 2023, 44(3), 190-198, DOI: 10.1002/jcc.26856

2) X. Chen, Y.-F. Zhao, Y.-Y. Zhang, J Li, “TGMin: An Efficient Global Minimum Searching Program for Free and Surface-Supported Clusters”, J. Comp. Chem. 2019, 40(10), 1105-1112, DOI: 10.1002/jcc.2564

1) J.-B. Liu, X. Chen, J.-B. Lu, H.-Q. Cui,  J. Li, “Polarizable Force Field Parameterization and Theoretical Simulations of ThCl₄-LiCl Molten Salts”, J. Comp. Chem. 2018, 39(29), 2432-2438, DOI: 10.1002/jcc.25558

32. Advanced Materials

42) Y. Pan, X. Ma, M. Wang, X. Yang, S. Liu, H.-C. Chen, Z. Zhuang, Y. Zhang, W.-C. Cheong, C. Zhang, X. Cao, R. Shen, Q. Xu, W. Zhu, Y. Liu, X. Wang, X. Zhang, W. Yan, J. Li, H. M. Chen, C. Chen, Y. Li, "Construction of N, P Co-Doped Carbon Frames Anchored with Fe Single Atoms and Fe₂P Nanoparticles as a Robust Coupling Catalyst for Electrocatalytic Oxygen Reduction", Adv. Mater. 2022, 34(29), 2203621, DOI: 10.1002/adma.202203621

2) Q. Li, W. Chen, H. Xiao, Y. Gong, Z. Li, L. Zheng, X. Zheng, W. Yan, W.‐C. Cheong, R. Shen, N. Fu, L. Gu, Z. Zhuang, C. Chen, D. Wang, Q. Peng, J. Li, Y. Li, "Fe Isolated Single Atoms on S, N Codoped Carbon by Copolymer Pyrolysis Strategy for Highly Efficient Oxygen Reduction Reaction", Adv. Mater. 2018, 30(25), 1800588, DOI: 10.1002/adma.201800588

1) M. Hu, S. Zhao, S. Liu, C. Chen, W. Chen, W. Zhu, C. Liang, W.-C. Cheong, Y. Wang, Y. Yu, Q. Peng, K. Zhou, J. Li, Y. Li, “MOF-Confined Sub-2 nm Atomically Ordered Intermetallic PdZn Nanoparticles as High-Performance Catalysts for Selective Hydrogenation of Acetylene”, Adv. Mater. 2018, 30, 1801878, DOI: 10.1002/adma.20180187

33. Advanced Functional Materials

1) H. Fan, Z. Zheng, L. Zhao, W. Li, J. Wang, M. Dai, Y. Zhao, J. Xiao, G. Wang, X. Ding, H. Xiao, J. Li, Y. Wu, Y. Zhang, "Extending Cycle Life of Mg/S Battery by Activation of Mg Anode/Electrolyte Interface through an LiCl‐Assisted MgCl₂ Solubilization Mechanism", Adv. Funct. Mater. 2020, 30(9), 1909370, DOI: 10.1002/adfm.201909370

34. Chinese Journal of Chemical Physics

1) W.-L. Li, T.-T. Chen, Z.-Y. Jiang, W.-J. Chen, H.-S. Hu, L.-S. Wang, J. Li, “Probing the Electronic Structure of the CoB₁₆^– Drum Complex: Unusual Oxidation State of Co^–1”, Chin. J. Chem. Phys. 2019, 31(2), 241-247, DOI: 10.1063/1674-0068/cjcp1903050

35. Journal of Materials Chemistry A

6) S. H. Talib, B. Ali, S. Mohamed, X.-L. Jiang, K. Ahmad, A. Qurashi, J. Li, "Computational Screening of M₁/PW₁₂O₄₀ Single-Atom Electrocatalysts for Water Splitting and Oxygen Reduction Reactions", J. Mater. Chem. A 2023, 11(30), 16334-16348, DOI: 10.1039/D3TA02468G

5) Z. Lin, M. E.-Escribano, J. Li, “Recent Progress and Perspectives on Single-Atom Catalysis”, J. Mater. Chem. A 2022, 10(11), 5670-5672, DOI: 10.1039/d2ta90050e

4) S. H. Talib, X. Yu, Z. Lu, K. Ahmad, T. Yang, H. Xiao, J. Li, "A Polyoxometalate Cluster-Based Single-Atom Catalyst for NH₃ Synthesis via an Enzymatic Mechanism", J. Mater. Chem. A 2022, 10(11), 6165-6177, DOI: 10.1039/D1TA07903D

3) X.-L. Ma, Y. Yang, L.-M. Xu, H. Xiao, W.-Z. Yao, J. Li, "Theoretical Investigation on Hydrogenation of Dinitrogen Triggered by Singly Dispersed Bimetallic Sites", J. Mater. Chem. A 2022, 10(11), 6146-6152, DOI: 10.1039/D1TA08350C

2) Y. Wu, X. Fan, Y. Chen, R. R. G., F. Yu, C. Xiao, C. Lin, Q. Zhao, X. Sun, H. Wang, C. Liu, J. Li, X. S. Zhao, "Fluorine Substitution Enabling Pseudocapacitive Intercalation of Sodium Ions in Niobium Oxyfluoride", J. Mater. Chem. A 2019, 7(36), 20813-20823, DOI: 10.1039/C9TA07320E

1) Y. Wang, H. Zhuo, X. Zhang, Y. Li, J. Yang, Y. Liu, X. Dai, M. Li, H. Zhao, M. Cui, H. Wang, J. Li, "Interfacial Synergy of Ultralong Jagged Pt₈₅Mo₁₅–S Nanowires with Abundant Active Sites on Enhanced Hydrogen Evolution in an Alkaline Solution", J. Mater. Chem. A 2019,7(42), 24328-24336, DOI: 10.1039/C9TA09285D

36. SCIENCE CHINA Materials

10) S. Zhao, Y. Tang, X. Yu, J. Li, "Superior reactivity of heterogeneous single-cluster catalysts for semi-hydrogenation of acetylene", Sci. China Mat. 2023, 66(10), 3912-3921, DOI: 10.1007/s40843-023-2558-7

9) C. Li, J.-C. Chen, X.-K. Wang, M.-H. Huang, W. Theis, J. Li, M. Gu, "Going Beyond Atom Visualization – Characterization of Supported Two-Atom Single-Cluster Catalysts with Scanning Transmission Electron Microscopy", Sci. China Mat. 2023, 66(7), 2733-2740, DOI: 10.1007/s40843-022-2416-2

8) Y. Meng, J.-X. Liang, C. Zhu, C.-Q. Xu, J. Li, "Theoretical Studies of MXene-Supported Single-Atom Catalysts: Os₁/Ti₂CS₂ for Low-Temperature CO Oxidation", Sci. China Mat. 2022, 65(5), 1303-1312, DOI: 10.1007/s40843-021-1950-0

7) Y. Chen, H.-Y. Zhuo, Y. Pan, J.-X. Liang, C. Liu, J. Li, "Triazine COF-Supported Single-Atom Catalyst (Pd₁/trzn-COF) for CO Oxidation", Sci. China Mat. 2021, 64(8), 1939-1951, DOI: 10.1007/s40843-021-1662-8

6) S. H. Talib, S. Baskaran, X. Yu, Q. Yu, B. Bashir, S. Muhammad, S. Hussain, X. Chen, J. Li, "Non-Noble Metal Single-Atom Catalyst of Co₁/MXene (Mo₂CS₂) for CO Oxidation", Sci. China Mat. 2021, 64(3), 651–663, DOI: 10.1007/s40843-020-1458-5

5) H.-Y. Zhuo, X. Yu, Q. Yu, H. Xiao, X. Zhang, J. Li, "Selective Hydrogenation of Acetylene on Graphene-Supported Non-Noble Metal Single-Atom Catalysts", Sci. China Mat. 2020, 63(9), 1741-1749, DOI: 10.1007/s40843-020-1426-0

4) J. Li, Y. Li, T. Zhang, "Recent Progresses in the Research of Single-Atom Catalysts", Sci. China Mat. 2020, 63(6), 889-891, DOI: 10.1007/s40843-020-1412-y

3) S. Hussain Talib, X. Yu, Q. Yu, S. Baskaran, J. Li, “Non-Noble Metal Single-Atom Catalysts with Phosphotungstic Acid (PTA) Support: A Theoretical Study of Ethylene Epoxidation”, Sci. China Mat. 2020, 63(6), 1003-1014, DOI: 10.1007/s40843-020-1399-

2) K. Liu, Y. Tang, Z. Yu, B. Ge, G. Ren, Y. Ren, Y. Su, J. Zhang, X. Sun, Z. Chen, X. Liu, B. Qiao, W.-Z. Li, A. Wang, J. Li, “High-Loading and Thermally Stable Pt₁/MgAl_1.2Fe_0.8O₄ Single-Atom Catalysts for High-Temperature Applications”, Sci. China Mat. 2020, 63(6), 949-958, DOI:10.1007/s40843-020-1267-

1) S. Baskaran, C.-Q. Xu, Y.-G. Wang, I. L. Garzón, J. Li, "Catalytic Mechanism and Bonding Analyses of Au-Pd Single Atom Alloy (SAA): CO Oxidation Reaction", Sci. China Mat. 2020, 63(6), 993-1002, DOI: 10.1007/s40843-019-1257-x

37. Polymer Chemistry

1) P. Zhao, C.-Q. Xu, C. Sun, J. Xia, L. Sun, J. Li, H. Xu, "Exploring the Difference of Bonding Strength between Silver(i) and Chalcogenides in Block Copolymer Systems", Polym. Chem. 2020, 11(44), 7087-7093, DOI: 10.1039/d0py01201g

38. ChemPhysChem

1) S. Baskaran, C.-Q. Xu, Y.-F. Jiang, Y.-G. Wang, J. Li, "Phosphorene Supported Single-Atom Catalysts for CO Oxidation: A Computational Study", ChemPhysChem 2021, 22(4), 378-385, DOI: 10.1002/cphc.202000950

39. Applied Catalysis B-Environmentalhem

1) J. Xu, R. Li, C.-Q. Xu, R. Zeng, Z. Jiang, B. Mei, J. Li, D. Meng, J. Chen, "Underpotential-Deposition Synthesis and In-Line Electrochemical Analysis of Single-Atom Copper Electrocatalysts", Appl. Catal. B: Environ. 2021, 289, 120028, DOI: 10.1016/j.apcatb.2021.120028

40. Cell Reports Physical Science

1) Y.-Y. Zhang, C. Wang, G. Li, X. Zang, Y. Yu, H.-S. Hu, J. Yang, W. Zhang, D. Dai, G. Wu, L. Jiang, X. Yang, J. Li, "Infrared Spectroscopic Signature of the Structural Diversity of the Water Heptamer", Cell Rep. Phys. Sci. 2022, 3(2), 100748, DOI: 10.1016/j.xcrp.2022.100748

41. Catalysis Communications

1) K. Wussow, A. Abram, K. Köhler, C.-R. Chang, A. Genest, J. Li, N. Rösch, "Leaching of Palladium Atoms from Small Cluster Models during Heck Reactions-An Experimental and Theoretical Study", Catal. Commun. 2022, 165, 106441, DOI: 10.1016/j.catcom.2022.106441

42. Chem Catalysis

3) W.-L. Li, Y. Li, J. Li, T. Head-Gordon, "How thermal fluctuations influence the function of the FeMo cofactor in nitrogenase enzymes", Chem Catal. 2023, 3(7), 100662, DOI: 10.1016/j.checat.2023.100662

2) Y. Pan, C. Liu, N. Zhang, M. Li, M. Wang, X. Yang, H.-C. Chen, Y. Zhang, W. Hu, W. Yan, H. M. Chen, S. Liu, H. Xiao, J. Li, C. Chen, "Electron induction of atomically dispersed Fe sites by adjacent Te atoms promotes CO₂ activation in electroreduction", Chem Catal. 2023, 3(6), 100610, DOI: 10.1016/j.checat.2023.100610

1) W. Cai, Y.-F. Jiang, J. Zhang, H. Yang, J. Zhang, C.-Q. Xu, W. Liu, J. Li, B. Liu, "Ruthenium/titanium oxide interface promoted electrochemical nitrogen reduction reaction", Chem Catal. 2022, 2(7), 1764-1774, DOI: 10.1016/j.checat.2022.05.009