在过去的数十年中，超分子化学经历了迅猛发展。其中，基于配位键优异的方向性和可控性，配位自组装已经成为构筑二维和三维超分子结构的有效手段。迄今为止，此领域涌现出大量的大环和多面体组装体，然后多数结构的复杂度和组装的精准度依然不及生物大分子，由此导致功能的精妙程度也远远低于生物体系。围绕以上挑战，我们团队致力于针对以下三个方面开展了系统研究：

（1）我们发展了基于多臂配体的多重配位自组装策略，实现了二维和三维超分子结构的精准构筑。这些具有精确结构的超分子可以进一步组装成为规则有序的纳米结构，并且具有独特的性质。

（2）复杂超分子组装的不可控性和表征手段的缺乏已严重制约了此领域在功能方向的探索。针对此挑战，我们团队发展了基于多维度质谱和扫描隧道显微镜（STM）的表征技术，突破了具有大分子量和弱相互作用的超分子结构表征瓶颈。同时我们将探索制备级质谱与STM的一体化装置研制，即pMS-STM，此装置可实现大分子结构的原位可视化表征。

（3）基于多重配位自组装和独特的表征手段，我们致力于具有分子层次精准度的新材料开发，探索的范围包括主客体化学、分子识别、反应调控、仿生催化、模板合成以及生物医学。

The past few decades have seen a significant growth in the field of supramolecular chemistry. Due to its highly directional and predictable feature, coordination-driven self-assembly has evolved into a well-established methodology for constructing 2D and 3D supramolecules. Up to date, this field has matured in the context of a large variety of macrocycles and polyhedra, which however, still suffered from a lack of complexity and thus were unable to reach the high level of functionality found in biological systems. With the goal of assembling structures with comparable complexity as biomacromolecules and desired function, we push the limits of coordination-driven self-assembly through the following three aspects.

(1) Design and synthesize multitopic building blocks to construct giant 2D and 3D supramolecular architectures via multivalent coordination-driven self-assembly. Such constructs with precise-controlled shapes and sizes are able to hierarchically assemble into ordered nanostructures with specific properties. During our study of supramolecular chemistry, we believe that an understanding of the genesis, attributes, and principles of mathematic geometry can provide a foundation for comprehending the structure design of supramolecular chemistry as well as the hierarchical self-assembly.

(2) The characterization of metallo-supramolecules is a longstanding challenge on account of their dynamic nature. We developed multidimensional mass spectrometry along with scanning tunneling spectroscopy for full characterization of metallo-supramolecules. Instead of commercial instrument, we are also interested in developing a 2-in-1 instrument, viz. pMS-STM, by bridging preparative mass spectrometer and ultra-high vacuum scanning tunneling spectroscopy together through ions soft-landing for direct visualization of large assemblies.

(3) Beyond self-assembly, we aim to advance the design and development of new synthetic materials with molecular level precision. We are exploring the applications of these assemblies in diverse fields, such as host?guest chemistry, molecular recognition, reactivity modulation, catalysis, template-directed synthesis and biomedicine.

41. Han, X.; Guo, C.; Xu, C.; Shi, L.; Liu, B.; Zhang, Z.; Bai, Q.; Song, B.; Pan, F.; Lu, S.; Zhu, X.; Wang, H.;* Hao, X.-Q.;* Song, M.-P.;* Li, X.* Water-soluble metallo-supramolecular nanoreactors for mediating visible-light-promoted cross-dehydrogenative coupling reactions. ACS Nano, 2023, accepted.

40. Lu, S.; Morrow, D. J.; Li, Z.; Guo, C.; Yu, X.; Wang, H.;* Schultz, J. D.; O'Connor, J. P.; Jin, N.; Fang, F.; Wang, W.; Cui, R.; Chen, O.; Su, C.; Wasielewski, M. R.; Ma, X.;* Li, X.* Encapsulating semiconductor quantum dots in supramolecular cages enables ultrafast guest–host electron and vibrational energy transfer. J. Am. Chem. Soc., 2023, DOI: 10.1021/jacs.2c11981.

39. Wang, Z.; Mei, L.; Guo, C.; Huang, S.; Shi, W.-Q.; Li, X.; Feng, W.; Li, X.;* Yang, C.;* Yuan, L.* Supramolecular shish kebabs: Higher order dimeric structures from ring-in-rings complexes with conformational adaptivity. Angew. Chem. Int. Ed., 2023, DOI: 10.1002/anie.202216690.

38. Shi, Q.; Yin, H.; Song, R.; Xu, J.; Tan, J.; Zhou, X.; Cen, J.; Deng, Z.; Tong, H.; Cui, C.; Zhang, Y.; Li, X.; Zhang, Z.; Liu, S. Digital micelles of encoded polymeric amphiphiles for direct sequence reading and ex vivo label-free quantification. Nat. Chem., 2023, 15, 257-270.

37. Li, Z.; Chen, M.; Chen, Z.; Zhu, Y.; Guo, C.; Wang, H.; Qin, Y.; Fang, F.; Wang, D.; Su, C.; He, C.; Yu, X.;* Lu, Z.;* Li, X.* Non-equilibrium nanoassemblies constructed by confined coordination on polymer chain. J. Am. Chem. Soc., 2022, 144. 22651-22661.

36. Su, F.; Zhang, S.; Chen, Z.; Zhang, Z.; Li, Z.; Lu, S.; Zhang, M.; Fang, F.; Kang, S.; Guo, C.; Su, C.; Yu, X.; Wang, H.;* Li, X.* Precise synthesis of concentric ring, helicoid, and ladder metallo-polymers with chevron-shaped monomers. J. Am. Chem. Soc., 2022, 144, 16559-16571.

35. Yu, X.; Chen, Z.; Li, X.* Reticular chemistry in action: 3D porphyrinic COFs with scu topology. Chem., 2022, 8, 2894-2911.

34. Raee, E.; Liu, B.; Yang, Y.; Namani, T.; Cui, Y.; Sahai, N.; Li, X.*; Liu, T.* Side group of hydrophobic amino acids controls chiral discrimination among chiral counterions and metal?organic cages. Nano Lett., 2022, 22, 4421-4428.

33. Xu, C.; Lin, Q.; Shan, C.; Han, X.; Wang, H.; Wang, H.;* Zhang, W.; Chen, Z.; Guo, C.; Xie, Y.; Yu, X.; Song, B.; Song, H.; Wojtas, L.; Li, X.* Metallo-supramolecular octahedral cages with three types of chirality towards spontaneous resolution. Angew. Chem. Int. Ed., 2022, 61, e202203099.

32. Xu, Y.; Li, C.; Lu, S.; Wang, Z.; Liu, S.; Yu, X.; Li, X.;* Sun, Y.* Construction of emissive ruthenium(II) metallacycle over 1000 nm wavelength for in vivo biomedical applications. Nat. Commun., 2022, 13, 2009.

31. Wang, H.; Li, Y.; Li, N.; Filosa, A.; Li, X.* Increasing the size and complexity of discrete 2D metallosupramolecules. Nat. Rev. Mater., 2021, 6, 145-167.

30. Wang, H.; Wang, K.; Xu, Y.; Wang, W; Chen, S.; Hart, M.; Wojtas, L.; Zhou, L.-P.; Gan, L.; Yan, X.; Li, Y.; Lee, J.; Ke, X.-S.; Wang, X.-Q.; Zhang, C.-W.; Zhou, S.; Zhai, T.; Yang, H.-B.; Wang, M.; He, J.; Sun, Q.-F.; Xu, B.; Jiao, Y.; Stang, P. J.; Sessler, J. L.;* Li, X.* Hierarchical self-assembly of nanowires on the surface by metallo-supramolecular truncated cuboctahedra. J. Am. Chem. Soc., 2021, 143, 5826-5835.

29. Shi, J.; Li, Y.; Jiang, X.; Yu, H.; Li, J.; Zhang, H.; Trainer, D. J.; Hla, S. W.; Wang, H.; Wang, M.;* Li, X.* Self-assembly of metallo-supramolecules with dissymmetrical ligands and characterization by scanning tunneling microscopy. J. Am. Chem. Soc., 2021, 143, 1224-1234.

28. Wang, H.; Zhou, L.-P.; Zheng, Y.; Wang, K.; Song, B.; Yan, X.; Wojtas, L.; Wang, X.-Q.; Jiang, X.; Wang, M.; Sun, Q.-F.; Xu, B.; Yang, H.-B.; Sue, A. C.-H.; Chan, Y.-T.; Sessler, J. L.; Jiao, Y.; Stang, P.J.; Li, X.* Double-layered supramolecular prisms self-assembled by geometrically non-equivalent tetratopic subunits. Angew. Chem. Int. Ed., 2021, 60, 1298-1305.

27. Yin, G.; Kandapal, S.; Liu, C.-H.; Wang, H.; Huang, J.; Jiang, S.-T.; Ji, T.; Yan, Y.; Khalife, S.; Zhou, R.; Ye, L.; Xu, B.; Yang, H.-B.; Nieh, M.-P.; Li, X.* Metallo‐helicoid with double rims: Polymerization followed by folding via intramolecular coordination. Angew. Chem. Int. Ed., 2021, 60, 1281-1289.

26. Qiu, Y.; Song, B.; Pezzato, C.; Shen, D.; Liu, W.; Zhang, L.; Feng, Y.; Guo, Q.-H.; Cai, K.; Li, W.; Chen, H.; Nguyen, M. T.; Shi, Y.; Cheng, C.; Astumian, R. D.;* Li, X.;* Stoddart, J. F.* A precise polyrotaxane synthesizer. Science, 2020, 368, 1247-1253.

25. Zhang, Z.; Li, Y.;* Song, B.; Zhang, Y.;* Jiang, X.; Wang, M.; Trumbleson, R.; Liu, C.; Wang, P.; Hao, X.-Q.; Rojas, T.; Ngo, A. T.; Sessler, J. L.;* Newkome, G. R.; Hla, S. W.;* Li, X.* Intra- and intermolecular self-assembly of a 20 nm-wide supramolecular hexagonal grid. Nature Chem., 2020, 12, 468-474.

24. Wang, Z.; He, L.; Liu, B.; Zhou, L.-P.; Cai, L.-X.; Hu, S.-J.; Li, X.-Z.; Li, Z.; Chen, T.;* Li, X.;* Sun, Q.-F.* Coordination-assembled water-soluble anionic lanthanide organic polyhedra for luminescent labeling and magnetic resonance imaging. J. Am. Chem. Soc., 2020, 142, 16409-16419.

23. Li, Y.; Huo, G.-F.; Liu, B.; Song, B.; Zhang, Y.; Qian, X.; Wang, H.; Yin, G.-Q.; Filosa, A.; Sun, W.; Hla, S. W.; Yang, H.-B.; Li, X.* Giant concentric metallo-supramolecule with aggregation-induced phosphorescent emission. J. Am. Chem. Soc., 2020, 142, 14638-14648.

22. Wang, L.; Song, B; Li, Y.; Gong, L.; Jiang, X.; Wang, M.; Lu, S.; Hao, X-Q.; Xia, Z.; Zhang, Y.;* Hla, S. W.;* Li, X.* Self-assembly of metallo-supramolecules under kinetic or thermody-namic control? Characterization of positional isomers using scanning tunneling spectroscopy. J. Am. Chem. Soc., 2020, 142, 9809-9817.

21. Li, Z.; Li, Y.; Zhao, Y.; Wang, H.; Zhang, Y.; Song, B.; Li, X.; Lu, S.; Hao, X.-Q.; Hla, S. W.; Tu, Y.;* Li, X.* Synthesis of metallopolymers and direct visualization of the single polymer chain. J. Am. Chem. Soc., 2020, 142, 6196-6205.

20. Wang, L.; Song, B.; Khalife, S.; Li, Y.; Ming, L.-J.; Bai, S.; Xu, Y.; Yu, H.; Wang, M.; Wang, H.;* Li, X.* Introducing seven transition metal ions into terpyridine-based supramolecules: self-assembly and dynamic ligand exchange study. J. Am. Chem. Soc., 2020, 142, 1811-1821.

19. Wang, H.; Liu, C.-H.; Wang, K.; Wang, M,; Yu, H.; Kandapal, S.; Brzozowski, R.; Xu, B.; Wang, M.; Eswara, P.; Nieh, M.-P.;* Cai, J.;* Li, X.* Assembling pentatopic terpyridine ligand into giant supramolecular hexagonal prism with three types of coordination moieties: Synthesis, self-assembly, characterization, and antimicrobial study. J. Am. Chem. Soc., 2019, 141, 16108-16116.

18. Wang, H.; Li, Y.; Yu, H.; Song, B.; Lu, S.; Hao, X.-Q.; Zhang, Y.; Wang, M.; Hla, S.-W.; Li, X.* Combining synthesis and self-Assembly in one pot to construct complex 2D metallo-supramolecules using terpyridine and pyrylium salts. J. Am. Chem. Soc., 2019, 141, 13187-13195.

17. Shi, Y.; Yin, G.; Yan, Z.; Sang, P.; Wang, M.; Brzozowski, R.; Eswara, P.; Wojtas, L.; Zheng, Y.-X.;* Li, X.;* Cai, J.* Helical sulfono-γ-AApeptides with aggregation-induced emission and circularly polarized luminescence. J. Am. Chem. Soc., 2019, 141,12697-12706.

16. Gu, Y.; Alt, E. A.; Wang, H.; Li, X.; Willard, A. P.; Johnson, J. A.* Photoswitching topology in polymer networks with metal–organic cages as crosslinks. Nature, 2018, 560, 65-69.

15. Song, B.; Kandapal, S.; Gu, J.; Zhang, K.; Reese, A.; Ying, Y.; Wang, L.; Wang, H.; Li, Y.; Wang, M.; Lu, S.; Hao, X.-Q.;* Li, X.;* Xu, B.;* Li, X.* Self-assembly of polycyclic supramolecules using linear metal-organic ligands. Nature Commun., 2018, 9, 4575.

14. Wang, H.; Qian, X.; Wang, K.; Su, M.; Haoyang, W.-W.; Jiang, X.; Brzozowski, R.; Wang, M.; Gao, X.; Li, Y.; Xu, B.; Eswara, P.; Hao, X.-Q.; Gong, W.;* Hou, J.-L.;* Cai, J.;* Li, X.* Supramolecular Kandinsky circles with high antibacterial activity. Nat. Commun., 2018, 9, 1815.

13. Yin, G.-Q.; Wang, H.; Wang, X.-Q.; Song, B.; Chen, L.-J.; Wang, L.; Hao, X.-Q.; Yang, H.-B.;* Li, X.* Self-assembly of emissive supramolecular rosettes with increasing complexity using multitopic terpyridine ligands. Nat. Commun., 2018, 9, 567.

12. Wang, L.; Liu, R.; Gu, J.; Song, B.; Wang, H.; Jiang, X.; Zhang, K.; Han, X.; Hao, X.-Q.; Bai, S.; Wang, M.;* Li, X.;* Xu, B.;* Li, X.* Self-assembly of supramolecular fractals from generation 1 to 5. J. Am. Chem. Soc., 2018, 140, 14087-1409.

11. Zhang, Z.; Wang, H.; Wang, X.; Li, Y.; Song, B.; Bolarinwa, O.; Reese, R. A.; Zhang, T.; Wang, X.-Q.; Cai, J.; Xu, B.; Wang, M.;* Liu, C.;* Yang, H.-B.; Li, X.* Supersnowflakes: Stepwise self-assembly and dynamic exchange of rhombus star-shaped supramolecules. J. Am. Chem. Soc., 2017, 139, 8174-8185.

10. Jiang, Z.; Li, Y.; Wang, M.; Liu, D.; Yuan, J.; Chen, M.; Newkome, G. R.; Sun, W.; Li, X.;* Wang, P.* Constructing high generation of Sierpiński triangles with molecular puzzling. Angew. Chem. Int. Ed., 2017, 56, 11450-11455.

9. Song, B.; Zhang, Z.; Wang, K.; Hsu, C.-H.; Bolarinwa, O.; Wang, J.; Li, Y.; Yin, G.-Q.; Rivera, E.; Yang, H.-B.; Liu, C.; Xu, B.; Li, X.* Direct self-assembly of 2D and 3D Star of David. Angew. Chem. Int. Ed., 2017, 56, 5258-5262.

8. Jiang, Z.; Li, Y.; Wang, M.; Song, B.; Wang, K.; Sun, M.; Liu, D.; Li, X.; Yuan, J.; Chen, M.; Guo, Y.; Yang, X.; Zhang, T.; Moorefield, C. N.; Newkome, G. R.; Xu, B.; Li, X.;* Wang, P.* Self-assembly of a supramolecular hexagram and a supramolecular pentagram. Nat. Commun., 2017, 8, 15476.

7. Li, Y.; Jiang, Z.; Wang, M.; Yuan, J.; Liu, D.; Yang, X.; Chen, M.; Yan, J.; Li, X.;* Wang, P.* Giant, hollow 2D metallo-architecture: step-wise self-assembly of hexagonal supramolecular nut. J. Am. Chem. Soc., 2016, 138, 10041-10046.

6. Wang, M.; Wang, K.; Wang, C.; Huang, M.; Hao, X.-Q.;* Shen, M.-Z.; Shi, G.-Q.; Zhang, Z.; Song, B.; Cisneros, A.; Song, M.-P.; Xu, B.;* Li, X.* Self-assembly of concentric hexagons and hierarchical self-assembly of supramolecular metal-organic nanoribbons at solid/liquid interface. J. Am. Chem. Soc., 2016, 138, 9258-9268.

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4. Shi, Y.; Wang, M.; Ma, C.; Wang, Y.; Li, X.;* Yu, G. A* Conductive self-healing hybrid gel enabled by metal-ligand supramolecule and nanostructured conductive polymer. Nano Lett., 2015, 15, 6276-6281.

3. Sun, B.; Wang, M.; Lou, Z.; Huang, M.; Xu, C.; Li, X.; Chen, L.-J.; Yu, Y.; Davis, G. L.; Xu, B.; Yang, H.-B.;* Li, X.* From ring-in-ring to sphere-in-sphere: Self-assembly of discrete 2D and 3D architectures with increasing stability. J. Am. Chem. Soc., 2015, 137, 1556-1564.

2. Wang, M.; Wang, C.; Hao, X.-Q.;* Li, X.; Vaughn, T. J.; Zhang, Y.-Y.; Yu, Y.; Li, Z.-Y.; Song, M.-P.; Yang, H.-B.; Li, X.* From trigonal bipyramidal to Platonic solids: Self-assembly and self-sorting study of terpyridine-based 3D architectures. J. Am. Chem. Soc., 2014, 136, 10499-10507.

1. Wang, M.; Wang, C.; Hao, X.-Q.; Liu, J.; Li, X.; Xu, C.; Lopez, A.; Sun, L.; Song, M.-P.; Yang, H.-B.; Li, X.* Hexagon wreaths: Self-assembly of discrete supramolecular fractal architectures using multitopic terpyridine ligands. J. Am. Chem. Soc., 2014, 136, 6664-6671.

2021  国 家自然科学基金委杰出青年基金

2021  中国化学会超分子化学青年创新学术讲座奖

2020  深圳市杰出青年基金

2020  深圳大学“腾讯创始人校友团队”冠名特聘教授

2019  英国皇家化学会Cram Lehn Pedersen 超分子化学奖

2019  南佛罗里达大学Global Achievement Award

2019  南佛罗里达大学杰出研究奖

2017  英国皇家化学会Fellow (FRSC)

2017  中美华人化学与化学生物学教授协会杰出青年教授奖

2016  德克萨斯州立大学杰出科研奖

2015  Cottrell 学者奖

2021  The National Science Fund for Distinguished Young Scholars

2020  The Shenzhen Municipal Government Fund for Distinguished Young Scholars

2021  Chinese Chemical Society Lectureship Award for Creative Young Supramolecular Chemists

2020  Tencent Founders Alumni Foundation Chair Professor

2019  Cram Lehn Pedersen Prize in Supramolecular Chemistry

2019  University of South Florida Global Achievement Award

2019  University of South Florida Faculty Outstanding Research Achievement Award

2017  Fellow of the Royal Society of Chemistry (FRSC)

2017  CAPA Distinguished Junior Faculty Award

2016  Texas State University Presidential Award for Excellence in Scholarly/Creative Activities

2015  Cottrell College Single Investigator Award, Research Corporation for Science Advancement