YANG Yun-Fang

Education                                                                 

2004—2008: B.Sc. in Chemistry, Tangshan Normal University (Advisor: Prof. Yu-Long Shen)

2008—2013: Ph. D. in Physical Chemistry, Peking University (Advisor: Prof. Yun-Dong Wu)

2013—2014: Research Assistant, Lab of Computational Chemistry and Drug Design, Peking University Shenzhen Graduate School (Advisor: Prof. Yun-Dong Wu)

2014—2017: Postdoctoral Scholar, University of California, Los Angeles (Advisor: Prof. Kendall N. Houk)

2017—Present: Zhejiang University of Technology, Assistant Professor

Research Direction                                                   

Theoretical and computational studies on organic and organometallic reactions

Molecular dynamics simulation of enzyme-catalyzed reactions

Artificial intelligence and chemistry

Academic Achievements                                           

Published more than 140 SCI papers

Selected Publications

1. Wang, X.; Tian, X.; Chen, X.; Xu, G.; Paris, J. C.; Song, Y.; Su, Y.; Zhang, J. G.; Hong, X.; Garcia-Borràs, M.; Bragg, A. E.*; Guo, Y.*; Yang, Y.*; Huang, X.* “Engineering non-haem enzymes for nickel-catalysed C(sp²)‒S coupling via ligand-to-metal charge transfer photocatalysis.” Nat. Synth. 2026. https://doi.org/10.1038/s44160-026-01003-w

2. Wu, H.; Xu, J.; Tai, J.; Gao, J.; Ge, Y.; Li, G.*; She, Y.-B.*; Yang, Y.-F.* “Biomimetic Mn(III) porphyrin-catalyzed aromaticity-breaking epoxidation of electron-deficient naphthalene.” Nat. Commun. 2025, 16, 11552.

3. Shen, X.; Chen, X.; Xiao, Y.; Brown, J. B.; Zhang, J. G.; Ji, X.; Rui, J.; Garcia-Borràs, M.; Rao, Y.*; Yang, Y.*; Huang, X.* “Enantioconvergent benzylic C(sp³)‒N coupling with a copper-substituted nonheme enzyme.” Science 2025, 389, 741–746.

4. Mu, X.; Ji, X.; Chen, X.; Wu, H.; Rui, J.; Hong, X.; Worth, M. M.; Reitz, A. D.; Goldberg, L. T. M.; Garcia-Borràs, M.; Michel, S. L. J.; Yang, Y.*; Huang, X.* “Unlocking Lewis acid catalysis in non-haem enzymes for an abiotic ene reaction.” Nat. Catal. 2025, 8, 635–644.

5. Huls, A. J.; Soler, J.; Su, Y.; Yang, Y.; Garcia-Borràs, M.*; Huang, X.* “Biocatalytic Olefin Difunctionalization for Synthesis of Chiral 2-Azidoamines Using Nonheme Iron Enzymes.” Angew. Chem. Int. Ed. 2025, 64, e202423403.

6. Dai, S.-Y.; Chen, X.; Yang, Y.-F.*; Liu, Z.* “An Enzymatic Platform for Asymmetric Synthesis of Si-Stereogenic Silanols.” Angew. Chem. Int. Ed. 2025, 64, e202501524.

7. Zhao, Q.; Chen, Z.; Soler, J.; Chen, X.; Rui, J.; Ji, N. T.; Yu, Q. E.; Yang, Y.*; Garcia-Borràs, M.*; Huang, X.* “Engineering non-haem iron enzymes for enantioselective C(sp³)-F bond formation via radical fluorine transfer.” Nat. Synth. 2024, 3, 958.

8. Tian, X.; Xuan, T.; Gao, J.; Zhang, X.; Liu, T.; Luo, F.; Pang, R.; Shao, P.; Yang, Y.-F.*; Wang, Y.* “Catalytic enantioselective nitrone cycloadditions enabling collective syntheses of indole alkaloids.” Nat. Commun. 2024, 15, 6429.

9. Turro, R. F.; Wahlman, J. L. H.; Tong, Z. J.; Chen, X.; Yang, M.; Chen, E. P.; Hong, X.; Hadt, R. G.; Houk, K. N.; Yang, Y.-F.*; Reisman, S. E.* “Mechanistic Investigation of Ni-Catalyzed Reductive Cross-Coupling of Alkenyl and Benzyl Electrophiles.” J. Am. Chem. Soc. 2023, 145, 14705–14715.

10. Zhang, Y.; Cao, C.; She, Y.; Yang, Y.-F.*; Houk, K. N.* “Molecular Dynamics of Iron Porphyrin-Catalyzed C-H Hydroxylation of Ethylbenzene.” J. Am. Chem. Soc. 2023, 145, 14446–14455.

11. Rui, J.; Zhao, Q.; Huls, A. J.; Soler, J.; Paris, J. C.; Chen, Z.; Reshetnikov, V.; Yang, Y.; Guo, Y.; Garcia-Borràs, M.; Huang, X. “Directed evolution of nonheme iron enzymes to access abiological radical-relay C(sp³)−H azidation. ” Science 2022, 376, 869−874.

12. Chen, X.; Cao, C.; Yang, Y.-F.*; She, Y.-B.* “Computational insights into different regioselectivities in the Ir-porphyrin-catalyzed C–H insertion reaction of quinoid carbene.” Org. Chem. Front. 2022, 9, 1143−1151.

13. Yang, M.; Liu, N.; Zhang, Z.; She, Y.-B.; Yang, Y.-F.* “Ni-Catalyzed Ligand-Controlled Selective 5-Exo and 6-Endo Cyclization/Cross-Couplings Involving an Unusual 1,2-Aryl Migration.” ACS Catal. 2022, 12, 4131−4140.

14. Zhang, Z.; Yang, Y.-F.*; She, Y.-B.* “Computational Exploration of Dinuclear MgCo Complex-Catalyzed Ring-Opening Copolymerization of Cyclohexene Oxide and CO₂.” Macromolecules 2022, 55, 5766−5774.

15. Liang, R.-X.; Zhong, C.; Liu, Z.-H.; Yang, M.; Tang, H.-W.; Chen, J.-F.; Yang, Y.-F^*.; Jia, Y.-X^*. “Enantioselective Arylation of Tetrasubstituted Enamines: Access to Enantioenriched Indolenine and 1H-Indole Derivatives.” ACS Catal. 2021, 11, 1827−1832.

16. Liu, N.; Chen, X.; Jin, L.; Yang, Y.-F.*; She, Y.-B.* “A Mechanistic Study of the Manganese Porphyrin-Catalyzed C–H Isocyanation Reaction.” Org. Chem. Front. 2021, 8, 1858−1866.

17. Li, G^*.; Zhan, F.; Zheng, J.; Yang, Y.-F^*.; Wang, Q.; Chen, Q.; Shen, G.; She, Y^*.“Highly Efficient Phosphorescent Tetradentate Platinum(II) Complexes Containing Fused 6/5/6 Metallocycles.” Inorg. Chem. 2020, 59, 3718−3729.

18. Li, G^*.; Shen, G.; Fang, X.; Yang, Y.-F^*.; Zhan, F.; Zheng, J.; Lou, W.; Zhang, Q.; She, Y^*.“Phosphorescent TetradentatePlatinum(II) Complexes Containing Fused 6/5/5 or 6/5/6 Metallocycles.” Inorg. Chem. 2020, 59, 18109−18121.

19. Liao, K.; Yang, Y.-F.; Li, Y.; Sanders, J. N.; Houk, K. N.; Musaev, D. G.; Davies, H. M. L^*. “Design of Catalysts for Site-Selective and Enantioselective Functionalization of non-Activated Primary C–H Bonds.” Nat. Chem. 2018, 10, 1048−1055.

20. Yang, Y.-F.; Yu, P.; Houk, K. N^*. “Computational Exploration of Concerted and Zwitterionic Mechanisms of Diels–Alder Reactions between 1,2,3-Triazines and Enamines and Acceleration by Hydrogen-Bonding Solvents.” J. Am. Chem. Soc. 2017, 139, 18213−18221.

21. Yang, Y.-F.; Hong, X.; Yu, J.-Q^*.; Houk, K. N^*. “Experimental–Computational Synergy for Selective Pd(II)-Catalyzed C–H Activation of Aryl and Alkyl Groups.” Acc. Chem. Res. 2017, 50, 2853−2860.

22. Yang, Y.-F.; Chen, G.; Hong, X.; Yu, J.-Q^*.; Houk, K. N^*. “The Origins of Dramatic Differences in Five-Membered vs Six-Membered Chelation of Pd(II) on Efficiency of C(sp³)–H Bond Activation.” J. Am. Chem. Soc. 2017, 139, 8514−8521.

23. Toutov, A. A.; Salata, M.; Fedorov, A.; Yang, Y.-F.; Liang, Y.; Cariou, R.; Betz, K. N.; Couzijn, E. P. A.; Shabaker, J. W^*.; Houk, K. N^*.; Grubbs, R. H^*. “A Potassium tert-Butoxide and Hydrosilane System for Ultra-deep Desulfurization of Fuels.” Nat. Energy. 2017, 2, 17008.

24. Liu, W.-B.^#; Schuman, D. P.^#; Yang, Y.-F.^#; Toutov, A. A.; Liang, Y.; Klare, H.; Nesnas, N.; Oestreich, M.; Blackmond, D. G.; Virgil, S. C.; Banerjee, S.; Zare, R. N.; Grubbs, R. H.; Houk, K. N^*.; Stoltz, B. M^*. “Potassium tert-Butoxide-Catalyzed Dehydrogenative C–H Silylation of Heteroaromatics: A Combined Experimental and Computational Mechanistic Study.” J. Am. Chem. Soc. 2017, 139, 6867−6879.

25. Hill, D. E.; Bay, K. L.; Yang, Y.-F.; Plata, R. E.; Takise, R.; Houk, K. N.; Yu, J.-Q.; Blackmond, D. G^*. “Dynamic Ligand Exchange as a Mechanistic Probe in Pd-Catalyzed Enantioselective C−H Functionalization Reactions Using Monoprotected Amino Acid Ligands.” J. Am. Chem. Soc. 2017, 139, 18500−18503.

26. Dziedzic, R. M.; Martin, J. L.; Axtell, J. C.; Saleh, L. M. A.; Ong, T.-C.; Yang, Y.-F.; Messina, M. S.; Rheingold, A. L.; Houk, K. N.; Spokoyny, A. M^*. “Cage-Walking: Vertex Differentiation by Palladium-Catalyzed Isomerization of B(9)-Bromo-meta-Carborane.” J. Am. Chem. Soc. 2017, 139, 7729−7732.

27. Ben Halima, T.; Zhang, W.; Yalaoui, I.; Hong, X.; Yang, Y.-F.; Houk, K. N^*.; Newman, S. G^*. “Palladium-Catalyzed Suzuki–Miyaura Coupling of Aryl Esters.” J. Am. Chem. Soc. 2017, 139, 1311−1318.

28. Banerjee, S^#.; Yang, Y.-F^#.; Jenkins, I. D^#.; Liang, Y.; Toutov, A. A.; Liu, W.-B.; Schuman, D. P.; Grubbs, R. H; Stoltz, B. M.; Krenske, E. H^*.; Houk, K. N^*.; Zare, R. N^*. “Ionic and Neutral Mechanisms for C–H Bond Silylation of Aromatic Heterocycles Catalyzed by Potassium t-Butoxide.” J. Am. Chem. Soc. 2017, 139, 6880−6887.

29. Yang, Y.-F.; Liang, Y.; Liu, F.; Houk, K. N^*. “Diels–Alder Reactivities of Benzene, Pyridine, and Di-, Tri-, and Tetrazines: The Roles of Geometrical Distortions and Orbital Interactions.” J. Am. Chem. Soc. 2016, 138, 1660−1667.

30. Yang, Y.-F.; Houk, K. N^*.; Wu, Y.-D^*. “Computational Exploration of Rh^III/Rh^V and Rh^III/Rh^I Catalysis in Rhodium(III)-Catalyzed C–H Activation Reactions of N-Phenoxyacetamides with Alkynes.” J. Am. Chem. Soc. 2016, 138, 6861−6868.

31. Hie, L.; Fine Nathel, N. F.; Hong, X.; Yang, Y.-F.; Houk, K. N^*.; Garg, N. K^*. “Nickel-Catalyzed Activation of Acyl C−O Bonds of Methyl Esters.” Angew. Chem. Int. Ed. 2016, 55, 2810−2814.

32. Chen, G^#.; Gong, W^#.; Zhuang, Z.; Andrä, M. S.; Chen, Y.-Q.; Hong, X.; Yang, Y.-F.; Liu, T.; Houk, K. N^*.; Yu, J.-Q^*. “Ligand-Accelerated Enantioselective Methylene C(sp³)–H bond Activation.” Science 2016, 353, 1023−1027.

33. McMahon, T. C^#.; Medina, J. M^#.; Yang, Y.-F.; Simmons, B. J.; Houk, K. N^*.; Garg, N. K^*. “Generation and Regioselective Trapping of a 3,4-Piperidyne for the Synthesis of Functionalized Heterocycles.” J. Am. Chem. Soc. 2015, 137, 4082−4085.

34. Hie, L.; Fine Nathel, N. F.; Shah, T. K.; Baker, E. L.; Hong, X.; Yang, Y.-F.; Liu, P.; Houk, K. N^*.; Garg, N. K^*. “Conversion of Amides to Esters by the Nickel-Catalysed Activation of Amide C-N Bonds.” Nature 2015, 524, 79−83.

35. Yang, Y.-F.^#; Cheng, G.-J.^#; Liu, P.; Leow, D.; Sun, T.-Y.; Chen, P.; Zhang, X.; Yu, J.-Q^*.; Wu, Y.-D*.; Houk, K. N^*. “Palladium-Catalyzed Meta-Selective C–H Bond Activation with a Nitrile-Containing Template: Computational Study on Mechanism and Origins of Selectivity.” J. Am. Chem. Soc. 2014, 136, 344−355.

36. Cheng, G.-J.; Yang, Y.-F.; Liu, P.; Chen, P.; Sun, T.-Y.; Li, G.; Zhang, X.; Houk, K. N^*.; Yu, J.-Q^*.; Wu, Y.-D^*. “Role of N-Acyl Amino Acid Ligands on Pd(II)-Catalyzed Remote C–H Activation of Tethered Arenes.” J. Am. Chem. Soc. 2014, 136, 894−897.