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):

2024

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,DOI:10.1039/D4CP01511H.(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, DOI: 10.1002/aenm.202401008.(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. K. Yuan, Q. Yao,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,DOI: 10.1002/jcc.27357.（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 CO₂Photoreduction 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 C₆₀by 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-IPRC₂(13333)-C₇₄cage 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 C₇₀as 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_60/70bucky-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-C₈₀with 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）