著作:

1. P. Zhao, M. Y. Li^#,（共同一作）T. Yang*, Handbook of Fullerene Science and Technology (Theoretical Prediction of Fullerene Reactivity). Chapter, Springer, Singapore, 2021, DOI: https://doi.org/10.1007/978-981-13-3242-5.

论文(*通讯作者，^#共同第一作者):

2025

83. N. Li, F. Li, K. Guo, M. Y. Li, X. Jiao, Y. Wang, L. P. Bao, X. Lu, Interfullerene Spacing Regulates Fragment Reconstruction towards Defect-Rich Carbon Electrocatalysts. ACS Catal. 2025, 15, 10674-10684. (一区, IF=11.7, TOP）

82. Y. Wei, J. Zhang, B. Li, F. Yu, M. Y. Li, Y. Wang, T. He, J. Zhu, S. Chen, Y. Q. Su, S. J. Ding, C. H. Xiao, B. Y. Xia,  Single Molecular Interface with Reconstructed Hydrogen-bond Network for Enhanced CO₂ Electroreduction. Adv. Mater. 2025, DOI: 10.1002/adma.202504515. (一区，IF=29.4, TOP）

81. Y. B. Han, H. Zheng, J. He, M. Y. Li, M. Ehara, X. Zhao, Stabilities Referring to f Electron Effect in Erbium-Based Endohedral Metallofullerenes: Revisiting Er₂@C₈₀ and the Missing Er₂C₂@C₇₈. Inorg. Chem. 2025, 64(16), 8302-8312. (IF = 5.44, 中科院小类一区, TOP).

80. Y. N. Ni, Z. L. Bao, Y. R. Fu, Y. X. Zhao,* M. Y. Li,* Exploration of the Interaction Mechanism between Aromatic/Antiaromatic Carbocycles and First-Group Metals. 2025, under review.

79. Y. Liu, W. Zhang, M. Y. Li,* Y. X. Zhao, X. Zhao, K. Yuan. Noncovalent Interactions and Properties of Host-Guest Systems Based on C₈₂/C₈₂Gd Bucky-Balls and Symmetry Broken Nanohoop TP-[11]CPP. J. Chem. Phys. 2025, 162, 094303.(二区，IF=4.4)

78. J. T. Mo, X. Q. Chen, S. H. Wang, J. J Pan, M. Y. Li, Z. Wang. Broadly Excited Red Long Persistent Luminescence from Hetero-Ligand MOFs. Dalton Trans. 2025, 54, 5859-5867.(二区，IF=3.5)

77. Y. Zhou, Y. X. Zhao, X. He, Q. Wei, J. C. Zhang, B. Wei, M. Y. Li,* Effects of non-metal doping in graphene-like structure: Engineering narrow bandgaps and reserved carrier mobility. J. Alloys Compounds, 2025,DOI: 10.1016/j.jallcom.2025.181578.(二区，IF=5.8)

76. Y. Zhou, X. He, M. Y. Li,* Roles of Doping in Enhancing the Performance of Graphene/Graphene-Like Semiconductors. AIP Adv. 2025, 15, 010701. (Editor's Pick, 四区，IF =1.4)

75. Y. B. Han, M. Y. Li,* M. Ehara, X. Zhao, Unveiling Fullerene Formation and Interconversion through Deep Learning Molecular Dynamics. Phys. Chem. Chem. Phys. 2025, 27, 9767-9773.(三区，IF=2.9)

74. J. L. Liu, S. Y. Zhang, D. Qu, X. J. Zhou, M. Yi, C. Wang, X. Zhang, S. Li, P. Zhang, Y. Zhou, K. Tao, M. Y. Li,* B. Wei, H. J. Wu. Defects-Rich Heterostructures Trigger Strong Polarization Coupling in Sulfides/Carbon Composites with Robust Electromagnetic Wave Absorption. Nano-Micro Lett. 2025, 17, 24. (一区，IF = 31.6)

73. D. Wang, J. Y. Zhu, X. Q. Chen, M. Y. Li, Y. Ma, Z. Wang. Multi-Dimensional Color Tunable Long Persistent Luminescence in Metal Halide-Based CPs through Precise Manipulation of Electronic and Steric Effects. Small, 2025, 21, 2409839. (一区，IF=13, TOP)

72. Z. Wang, J. J. Pan, X. Q. Chen, M. Y. Li, M. Pan. Multi-Color Long Persistent Luminescence in Metal-Organic Frameworks Regulated by Dual Channels of Distorted second building units and organic ligand and Applied in Printing, Message Encryption and Writing.  Chem. Eng. J. 2025, 509, 161076. (IF = 15.44, 中科院一区，TOP)

71. Y. Pu, M. Y. Li,^# Y. Liao, W. Hong, Z. He, R. Li, X. Gou, Electronic Structure Regulation of Molybdenum Phosphide by Cerium and Nitrogen Dual-doping for Highly Durable and Efficient Hydrogen Evolution in Alkaline Media. ChemistrySelect, 2025, 10 (16), e202405928.

2024

70. Z. Wang, C. Q. Li, J. Y. Zhu, X. Q. Chen, M. Y. Li, D. Wang,  Ultralong Room Temperature Phosphorescence in Cd-MOFs Regulated by the Multimode Coordination Configuration of Niacin Ligand. J. Mater. Chem. C. 2024, 12, 18877-18885. (IF=5.7, 二区)

69. X. D. Xue, S. C. Wang, M. Y. Li,* Z. Wang, Ultralong Room Temperature Phosphorescence in Ca(II) Metal-Organic Frameworks Based on Nicotinic Acid Ligands. Inorg. Chem. 2024, 63, 21336–21344. (IF = 5.44, 中科院小类一区, TOP)

68. D. N. Wang, W. Shen, M. Y. Li, M. Zhang, J. Mu, W. Cai, Advancements in endohedral metallofullerenes: novel metal-cage interactions driving new phenomena and emerging applications. Chem. Commun. 2024, DOI: 10.1039/D4CC04341C.(IF = 4.3, 二区)

67. X. Wang, M. Y. Li, M. Feng, X. Li, Y. Hao, W. Shi, J. G. He, X. D. Ding, Z. B. Gao, Bonding hierarchy and coordination interaction leading to high thermoelectricity in wide bandgap TlAgI₂. Phys. Rev. Mater. 2024, 8, 094601.(三区，IF=3.1）

66. Z. Wang, J. Pan, X. Chen, M. Y. Li,* S. C. Wang, Facile Synthesis of Ln-Doped Hydrogen-Bonded Organic Frameworks with Rare-Earth-Characteristic Long Persistent Luminescence. Chem. Eur. J. 2024, 30 (68), e202402806. (二区，IF=3.9）

65. M. Y. Li,^# Y. Q. Zhou,^# B. Liu, Q. Wei, K. Yuan, Y. Zhao, S. Shao, B. Wei,* J. C. Zhang,*  A wide-bandgap graphene-like structure C₆BN with ultra-low dielectric constant. Phys. Chem. Phys. Chem. 2024, 26, 18302-18310. (IF=3.3)

64. N. Li^#, M. Y. Li^#, K. Guo, Z. Guo, R. Wang, L. P. Bao, G. L. Hou, X. Lu, Deciphering the Role of Native Defects in Dopant-Mediated Defect Engineering of Carbon Electrocatalysts. Adv. Energy Mater. 2024, 14(31), 2401008. (一区，IF=27.8, TOP)

63. M. Y. Li,* Y. Q. Zhou, B. Wei, Q. Wei, K. Yuan, Y. Zhao, Insight into the Interaction of Host-Guest Structures based on Pyrroles-Based Metal Compounds and C₇₀. J. Chem. Phys. 2024, 160, 124307. (二区，IF=4.4)

62. M. Gao, J. Kou, M. Xu, K. Yuan, M. Y. Li,* Z. Dong, Electron-rich Pt anchored on covalent triazine frameworks for the selective hydrogenation of halogenaed nitrobenzenes. Green Chem. 2024, 26, 3884-3902. (一区，IF=9.8, TOP)

61. Q. Yao, K. Yuan, M. Y. Li, Y. X. Zhao, Y. Z. Liu, X. Zhao, Synergistic Regulation of Chloride Anion Recognition Using a Triple- Functional Sites Receptor with Two Different Cationic Effectors. J. Comput. Chem. 2024, 45(19), 1630-1641.（三区，IF=3.67）

60.  W. Xiong, W. Ouyang, M. Y. Li, H. Song, C. Zhao, M. Hu, S. Bai, Y. Liu, Y. Wu, Y. F. Zhang, Y. Liu, A. Z. Pan,  Highly Stable Lead-Free Perovskite Cs₂AgBiBr₆/UiO-66 Z-Scheme Heterostructures with Enhanced Photocatalytic Activity for CO₂ Photoreduction and Organic Dyes Degradation. Appl. Surface Sci. 2024, 644, 158807. (一区，IF=6.7, TOP)

59. Y. X. Zhao, Weixing Chen, M. Y. Li, K. Yuan, M. An, Enhancement of Nonlinear Optical Properties of Nanocarbon Cluster C₆₀ by Aluminum Doping. Int. J. Quantum Chem. 2024, 124, e27269. (IF=2.2, 中科院三区)

58. Z. Wang,* X.-Q. Chen, D. Wang, Y.-Q. Zhou, M. Y. Li,* J. T. Mo,* Reversible Acid-Base Long Persistent Luminescence Switch based on Amino-functionalized Metal-Organic Frameworks. Inorg.   Chem., 2024, 63, 2, 1188–1196. (IF = 5.44, 中科院小类一区, TOP)

2023

57.  N. Li, K. Guo, M. Y. Li, X. Shao, Z. Du, L. P. Bao, Z. Yu, X. Lu,* Fullerene Fragment Restructuring: How Spatial Proximity Shapes Defect-Rich Carbon Electrocatalysts. J. Am. Chem. Soc. 2023, 145(45), 24580-24589. (一区，IF = 15.0, TOP）

56. P. Yu^#, M. Y. Li^#, S. Hu, C. Pan, W. Shen, K. Guo, Y.-P. Xie, L. P. Bao, R. Zhang, X. Lu,* Stabilizing non-IPR C₂(13333)-C₇₄ cage with Lu₂C₂/Lu₂O: the importance of encaged non-metallic elements. Chem. Commun. 2023, 59, 12990-12993. (Hot paper, 二区，IF=4.9, TOP）

55. C. L. Huang, R. Sun, L. P. Bao, X. Y. Tian, C. W. Pan, M. Y. Li, W. Q. Shen, K. Guo, B. W. Wang, X. Lu,* Song Gao, A hard molecular nanomagnet from confined paramagnetic 3d-4f spins inside a fullerene cage. Nat. Commun. 2023, 14, 8443. (一区，IF=17.69, TOP）

54. C. L. Huang, Y. Yang, M. Y. Li, X. Qi, C. W. Pan, K. Guo, L. P. Bao,* X. Lu,* Ultrahigh Capacity from Complexation-Enabled Aluminum-Ion Batteries with C₇₀ as the Cathode. Adv. Mater. 2023, 36(6), 2306244. (一区，IF=29.4, TOP）

53. Y. X. Zhao^#,*, M. Y. Li^#, X. Zhao, K. Yuan, W. X. Chen, A lithium Cycloparaphenylene as An Emerging Second-order Nonlinear Optical Molecular Switch. Cell Rep. Phys. Sci. 2023, 4(11), 101653. (IF=8.9, 中科院二区)

52. Y. Li,* J. Gao, Y. Shi, Y. Wang, M. Y. Li, A. Pan,* M. Hu, G. Zhang, Insight into the synthesis of carbon quantum dots by gas-liquid discharges: the role of precursors. Carbon, 2023, 218(2), 118653. (IF =  10.8, 中科院二区, TOP)

51. Y. Xiong, M. Y. Li, H. Zheng, J. S. Dang, X. Zhao, Insights into the Diels-Alder Reaction of [M₃N@I_h‑C₈₀]^0/1+ (M = Sc or Y): Effects of Oxidation on the Reactivity and Regioselectivity. Organometallics, 2023, 42 (19), 2784–2791. (IF = 4, 中科院二区)

50. Y. Z. Liu，K. Yuan, M. Y. Li*, P. Zhao, Y. X. Zhao, X. Zhao, Nanoscale saturn systems based on C_60/70 bucky-ball and new designed [4]yclopara-1,2-diphenylethylene hoop: a strategy for fullerene encapsulation-release and selective recognition for C₇₀.  Inorg.   Chem., 2023,   62(23), 8993–9004. (IF = 5.44, 中科院小类一区, TOP)

49. J. He, J. Zhang, Y. Li, Y. B. Han, M. Y. Li, X. Zhao, Insights into synergistic effects of counterion and ligand on diastereoselectivity switch in the gold-catalyzed post-Ugi Ipso-cyclization. ACS Omega, 2023, 8(25), 22637-22645. (IF = 4.13, 中科院三区)

48. M. Y. Li*, X. L. Luo, Y. X. Zhao, W. X. Zhang, K. Yuan, X. Zhao, Metal Atoms (Li, Na, and K) Tuning the Configuration of Pyrrole for the Selective Recognition of C₆₀.  Inorg.   Chem., 2023,   62, 4618-4624. (IF = 5.44, 中科院小类一区,TOP)

47. Z. Wang, J. J. Liu, M.   Y. Li*,（通讯）G. Chen, White Light and Long Persistent Luminescence from Metal Cluster-based Metal-Organic Frameworks. Chem. Eng. J. 2023, 462, 142154. (IF = 15.44, 中科院一区，TOP)

46. K. Yuan*, L. L.   Lv, X. Yan, Y. Z. Liu, M.   Y. Li*,（通讯）Y. X. Zhao, X. Zhao*, Grape bunches of novel conjugated chain bonded fullerene oligomers: Design of a potential electron trap carbonaceous molecular material. Phys. Chem. Chem. Phys., 2023, 25, 5743-5757. (IF =   3.95, 中科院二区, TOP)

45. Z. Wang*, J. J.   Liu, S. Y. Yin, M.   Y. Li*,（通讯） Y. J. Hou, D. Wang, J. T. Mo*, G. Chen, Ultralong Near Infrared Room Temperature Phosphorescence in Cu(I) Metal‐Organic Framework Based‐on D–π–A–π–D Linkers. Adv. Funct. Mater., 2023, 33, 2212985. (IF   = 19.92, 中科院一区. TOP)

44. Y. X. Zhao, W. X. Chen, M. Y. Li, X. Zhao, Thermodynamically instead of Kinetically Controlled [6,6]-Open Monoadduct for the Photoreaction of Dy₂TiC@I_h-C₈₀ with Diazirine. Organometallics, 2023, 42(5), 372-376.(IF = 4, 中科院二区)

2022

43. M. Y. Li, R. S. Zhao, J. S. Dang, X. Zhao*, Theoretical Study on the Stabilities, Electronic Structures, and Reaction and Formation Mechanisms of Fullerenes and Endohedral Metallofullerenes. Coord. Chem. Rev., 2022, 471, 214762.（一区，IF=24.83，TOP）

42. W. X. Zhang, M. Y. Li^#, J. He, Z. Zhao, Theoretical insights into the effects of metal atoms on the metal-nonmetal interaction inside M₂O@C_2v(31922)-C₈₀ (M = Sc or Gd). ACS Omega, 2022, 7, 42883-42889. (IF = 4.13, 中科院三区)

41. J. He, M. Y. Li^#,（共同一作）W. X. Zhang, X. Zhao*, On the Stabilities, Geometries, Electronic Structures, and Conversion Rules of Carbide Cluster Metallofullerenes. Chem. Record., 2022,   11, e202200148. (IF = 6.94,   中科院二区)

40. Y. B. Han, M. Y. Li, X. Zhao*, Models containing orbital angle correction: dependence of fullerene stability and surface curvature. Phys. Chem. Chem. Phys., 2022, 24, 27467-27473. （二区，IF=3.95, TOP）

Before Xidian University

2022

39. M. Y. Li, T. Yang*, J. M. Bakker, E. Janssens, G. L. Hou*, Unveiling the Role of C₆₀-Supported Vanadium Single Atoms for Catalytic Overall Water Splitting. Cell Reports Phys. Sci., 2022, 3, 100910. (IF=7.83, 中科院二区)

38. P. W. Yu, M. Y. Li^#,（共同一作）W. Q. Shen, S. F. Hu, P. Y. Yu, X. Y. Tian, X.   Zhao*, L. P. Bao*, X. Lu*, Inorg. Chem. Front., 2022,   9, 2264-2270. (IF = 7.78, 中科院一区)

37. S. Rahmani, M. Y. Li^#,（共同一作）Z. Karimi, X. Zhao*, Novel Modified BODIPY-C60 as Photosensitizer in Photodynamic Therapy. Comput. Theor. Chem., 2022, 1209, 113632.（四区，IF=2.29）

36. Z. J. Sun, K. Xi, J. Chen, A. Abdelkader, M. Y. Li, Y. Lin, Q. Jiang, Y. Q. Su, R. V. Kumar, S. J. Ding*, Expanding the Active Charge Carriers of Polymer Electrolytes in Lithium-Based Batteries Using an Anion-Hosting Cathode. Nat. Commun., 2022, 13, 3209.（一区，IF=17.69）

35. M. Q. Chen, Y. X. Zhao, F. Jin, M. Y. Li, R. N. Guan, J. P. Xin, Y. R. Yao, X. Zhao*, G. W. Wang*, Q. Y. Zhang*, S. Y. Xie, S. F. Yang*, Decisive Role of Non-Rare Earth Metal in High-Regioselectivity Addition of μ3-Carbido Clusterfullerene. Inorg. Chem. Front., 2022, 9, 5688-5696. (一区，IF=7.78）    

34. K. Yuan*, M. Y. Li, Y. X. Zhao, Y. Z., X. Zhao*, Composition-Selective Full Inclusion Host-Guest Interaction of Azobenzene-Containing Photoresponsive Nanoring with Fullerene C60. J. Comput. Chem., 2022, 43, 1276-1285.（三区，IF=3.67）

33. Y. T. Li, M. Y. Li, T. Yang, Y. Y. Wang, S. K. Jia, X. Liu, Z. F. Xu*, Theoretical Study on the Formation Mechanisms of CH3+ from Doubly Charged Benzene. Chem. Phys., 2022, 553, 111358.（三区，IF=2.55）

32. Z. Zhang, M. Y. Li, G. L. Hou*, H. Gao*, Substitution-Induced Nonplanarity of 3-Fluorothioanisole in the First Electronically Excited State. J. Phys. Chem. A, 2022, 126, 2541-2550.（三区，IF=2.94）

31. H. L. Lu, S. W. Liu, M .Y. Li, B. C. Xu, L. Zhao, T. Yang*, G. L. Hou*, Stabilizing the Exotic Carbonic Acid by Bisulfate Ion. 2022, Molecules, 27, 8. （三区，IF=4.93）

   

2021

30. M. Y. Li, Y. X. Zhao, K. Yuan, H. B. Han, J. Zhang, Y. Wu, M. Ehara, S. Nagase, X. Zhao*, Lithium-Bromine Exchange Reaction on C60: First Theoretical Proposal of Stable Singlet Fullerene Carbene without Heteroatom. Org. Chem. Front., 2021, 8, 1551-1562.（一区，IF=5.46）

29. K. N. Zhang, H. Zheng, M. Y. Li^#,（共同一作）Q. Z. Li, Y. X. Zhao, X. Zhao*, Significant Roles of a Particularly Stable Two-Center Two-Electron Lu–Lu σ Bond in Lu2@C86 : Electronic Structure of Lu and Radius of Lu2+. Inorg. Chem., 2021, 60, 2425-2436.（小类一区，IF=5.44）       

28. M. Y. Li, Y. X. Zhao, Z. B. Gao, K. Yuan, X. Zhao*, Theoretically Modelling Graphene-Like Carbon Matryoshka with Strong Stability and Particular Three-Center Two-Electron π Bonds. Phys. Chem. Chem. Phys., 2021, 23, 11907-11916.（二区，IF=3.95）

27. J. Z. Xu, M. Y. Li^#,（共同一作）S. Xu, G. R. Pei, X. T. Zhao, C. C. Kong, Z. M. Yang, T. Yang*, G. L. Hou*, Designer Stable Closo-B12 Dianions in Silico for Li- and Mg-Ion Batteries. Inorg. Chem. Front., 2021, 8, 5201-5208.（一区，IF=7.78）

26. S. Xu, M. Y. Li^#,（共同一作）G. R. Pei, X. T. Zhao, J. Z. Xu, C. C. Kong, Z. M. Yang, T. Yang*, Theoretical Insight into 20-Electron Transition-Metal Complexes (C5H5)2TM(E1E2)2 (TM = Cr, Mo, W; E1E2 = CO, N2, BF): Stabilities, Electronic Structures, and Bonding Nature. Phys. Status Solidi B, 2021, 258, 2100417.（四区，IF=1.78）

25. J. Z. Xu, M. Y. Li^#,（共同一作）S. Xu, G. R. Pei, X. T. Zhao, C. C. Kong, Z. M. Yang, T. Yang*, G. L. Hou*, Superelectrophilic Anions [B12(BO)11]− and [B12(OBO)11]−: Where the Noble Gas Element Is Covalently Bound. ChemPhysChem, 2021, 22, 2240-2246.（三区，IF=3.52）

24. K. Yuan*, Y. X. Zhao, M. Y. Li*（通讯）, Z. Liu, Predicting an Ideal 2D Carbon Nanostructure with Negative Poisson's Ratio from First Principles: Implications for Nanomechanical Devices. Carbon Lett., 2021, 31, 1227-1235.（四区，IF=3.12）

23. G. L. Hou*, T. Yang*, M. Y. Li, J. Vanbuel, O. V. Lushchikova, P. Ferrari, J. M. Bakker, E. Janssens*, Water Splitting by a C60 Supported Single Vanadium Atom. Angew. Chem. Int. Ed., 2021, 60, 27095-27101.（一区，IF=16.82）

22. Z. Y. Ma, M. Y. Li, L. N. Guo, L. Liu, D. D. Wang, X. H. Duan*, Sulfonamide as Photoinduced Hydrogen-Atom Transfer Catalyst for Regioselective Alkylation of C(sp3)–H Bonds Adjacent to Heteroatoms. Org. Lett., 2021, 23, 474–479.（一区，IF=6.07）

21. K. N. Zhang, H. Zheng, M. Y. Li, Y. H. Cheng, X. Zhao*, How Can the η1-Type Fullerene-Metal Bond Survive? A Systematic Survey of Reactions between Mono-EMFs and (M′Ln)2 Dimers. Inorg. Chem., 2021, 60, 11287-11296.（小类一区，IF=5.44）

20. W. Y. Li, Y. B. Sun, M. Y. Li, X. Y. Zhang, X. Zhao*, J. S. Dang*, Anchored Atomic Tungsten on B40 Cage: a Highly Active and Selective Single-Atom Catalyst for Nitrogen Reduction. Phys. Chem. Chem. Phys., 2021, 23, 2469-2474.（二区，IF=3.95）

19. S. Xu, M. Y. Li, G. R. Pei, P. Zhao, X. T. Zhao, G. C. Wu, C. C. Kong, Z. M. Yang, M. Ehara, T. Yang*, Stabilities, Electronic Structures, and Bonding Properties of 20-Electron Transition Metal Complexes (Cp)2TMO and Their One-Dimensional Sandwich Molecular Wires (Cp = C5H5, C5(CH3)H4, C5(CH3)5; TM = Cr, Mo, W). J. Phys. Chem. A, 2021, 125, 721-730.（三区，IF=2.94）

18. G. R. Pei, C. C. Shu, M. Y. Li, Z. M. Sun, T. Yang*, Pentacarbonyl Di-Anionic Complexes of Group Six Transition Metals [TM(CO)5]2- (TM = Cr, Mo, W). Phys. Chem. Chem. Phys., 2021, 23, 18640-18646.（二区，IF=3.95）

2020

17. M. Y. Li, Z. B. Gao, Y. B. Han, Y. X. Zhao, K. Yuan, S. Nagase, M. Ehara, X. Zhao*, Potential Molecular Semiconductor Devices: Cyclo-Cn (n = 10 and 14) with Higher Stabilities and Aromaticities than Acknowledged Cyclo-C18. Phys. Chem. Chem. Phys., 2020, 22, 4823-4831.（二区，IF=3.95）

16. M. Y. Li, Y. X. Zhao, H. B. Han, K. Yuan, K. N. Zhang, Y. Q. Chen, M. Ehara, S. Nagase, X. Zhao*, Covalent Interactions Depend on the Distances between Metals and Fullerenes for Thermodynamically Stable M@C78 (M = La, Ce, and Sm). Inorg. Chem. Front., 2020, 7, 2538-2547.（一区，IF=7.78）

15. M. Y. Li, K. Yuan, Y. X. Zhao, Z. B. Gao, X. Zhao*, A Novel Hyperbolic Two-Dimensional Carbon Material with an In-Plane Negative Poisson’s Ratio Behavior and Low-Gap Semiconductor Characteristics. ACS Omega, 2020, 5, 15783-15790.（三区，IF=4.13）

14. M. Y. Li, Y. X. Zhao, Y. B. Han, K. Yuan, S. Nagase, M. Ehara, X. Zhao*, Theoretical Investigation of the Key Roles in Fullerene-Formation Mechanisms: Enantiomer and Enthalpy. ACS Appl. Nano Mater., 2020, 3, 547-554.（二区，IF=6.14）

13. Z. B. Gao,* M. Y. Li, J. S. Wang*, Insight into Two-Dimensional Borophene: Five-Center Bond and Phonon-Mediated Superconductivity. ACS Appl. Mater. Inter., 2020, 11, 47279-47288.（一区，IF=10.38）

12. Y. X. Zhao, K. Yuan, Y. B. Han, M. Y. Li, M. Ehara, X. Zhao*, Theoretical Insight into Thermodynamically Optimal U@C84: Three-Electron Transfer Rather Than Four-Electron Transfer. Inorg. Chem., 2020, 59, 12650-12658.（小类一区，IF=5.44）

11. Y. X. Zhao, K. Yuan, M. Y. Li, X. Zhao*, Oxidation States of Infrequent I and Common Ⅲ for Gallium: Tunable via Medium-Sized C60 and Small-Sized C28 Fullerenes. Inorg. Chem. Front., 2020, 7, 4113-4117.（一区，IF=7.78）

10. H. Zheng, H. P. Dang, Y. X. Zhao, Y. X. Gu, M. Y. Li, Q. Z. Li, X. Zhao*, Theoretical Investigations of Lu2C84: Unexpected Impact of Metal Electronic Configuration toward the Metal–Metal σ-Bond in Fullerene. Inorg. Chem., 2020, 59, 10113-10122.（小类一区，IF=5.44）

2019

9. Y. X. Zhao, K. Yuan, M. Y. Li^#,（共同一作）M. Ehara, X. Zhao*, In-Depth Theoretical Probe into Novel Mixed-Metal Uranium-Based Endohedral Clusterfullerenes Sc2UX@Ih(31924)-C80 (X = C, N). Inorg. Chem., 2019, 58, 10769-10777.（小类一区，IF=5.44）

8. Y. X. Zhao, M. Y. Li^#,（共同一作）P. Zhao, M. Ehara, X. Zhao*, New Insight into U@C80: Missing U@D3(31921)-C80 and Nuanced Enantiomers of U@C1(28324)-C80. Inorg. Chem., 58, 2019, 14159-14166.（小类一区，IF=5.44）

7. Y. X. Zhao, M. Y. Li^#,（共同一作）Y. M. Xiong, S. Rahmani, K. Yuan, R. S. Zhao, M. Ehara, S. Nagase, X. Zhao*, Pivotal Role of Nonmetal Atoms in the Stabilities, Geometries, Electronic Structures, and Isoelectronic Chemistry of Sc3X@C80 (X = C, N, and O). J. Comput. Chem., 2019, 40, 2730-2738.（三区，IF=3.67）

6. K. Yuan*, M. Y. Li, Y. Z. Liu, R. Z. Li, Design and Prediction of a Novel Two-Dimensional Carbon Nanostructure with In-Plane Negative Poisson’s Ratio. J. Nanomater., 2019, 2019, 1-10.（四区，IF=3.79）

5. K. Yuan, R. S. Zhao, M. Y. Li, Y. Z. Liu, Z. Yuan, S. D. Zhao, X. Zhao*, Noncovalent Interactions between O6-Corona[6]Arene Nanorings and Fullerenes C60 and C70: Atypical Ring Ball-Shaped Host-Guest Systems. J. Phys. Org. Chem., 2019, 32, e3892.（三区，IF=2.16）

2018

4. M. Y. Li, J. B. Cui, Y. X. Zhao, P. Zhao, Q. Z. Li, X. Zhao*, Unexpected Diverseness on Electronic Density and Bonding Behaviours for Sc2X@C2(63751)-C86 and Sc2X@C1(63755)-C86 (X = S and O). Chem. Phys. Lett., 2018, 707, 93-100.（三区，IF=2.72）

3. M. Y. Li, Y. X. Zhao, K. Yuan, R. S. Zhao, P. Zhao, X. Zhao*, Insight into the Thermodynamically Preferred V3N@Ih(31924)-C80 and Acknowledged VxSc3-xN@Ih(31924)-C80 (x = 0, 1, and 2). Carbon, 2018, 132, 312-322.（一区，IF=11.31）

2.  Y. X. Zhao, M. Y. Li, R. S. Zhao, P. Zhao, K. Yuan, Q. Z. Li, X. Zhao*, Unmasking the Optimal Isomers of Ti2C84: Ti2C2@C82 instead of Ti2@C84. J. Phys. Chem. C, 2018, 122, 13148–13155.（二区，IF=4.18）

2016

1.  P. Zhao, M. Y. Li^#,（共同一作）Y. J. Guo, R. S. Zhao, X. Zhao*, Single Step Stone–Wales Transformation Linking Two Thermodynamically Stable Sc2O@C78 Isomers. Inorg. Chem., 2016, 55, 2220-2226.（小类一区，IF=5.44）