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 70 SCI papers

• Journal Article

74. Su, X.;Chen, X.; Ding, D.; She, Y.-B.*; Yang, Y.-F.* Computational Exploration of Dirhodium Complex-Catalyzed Selective Intermolecular Amination of Tertiary vs. Benzylic C−H Bonds Complexes. Molecules 2023, 28, 1928. (IF: 4.927, Q2)   

https://www.mdpi.com/1420-3049/28/4/1928

73. Yang, M.; Chen, X.; Su, X.; She, Y.-B.*; Yang, Y.-F.* Mechanistic Study of Chemoselectivity for Carbon Radical Hydroxylation versus Chlorination with Fe^III(OH)(Cl) Complexes. Chem Asian J. 2023, 18, e202201311. (IF: 4.839, Q2)   

https://doi.org/10.1002/asia.202201311

72. Yan, X.; Yang, M.; She, Y.-B.*; Yang, Y.-F.* A Theoretical Study of the Ligand-Controlled Palladium-Catalysed Regiodivergent Synthesis of Dibenzosilepin Derivatives. Dalton Trans. 2023, 52, 737−746. (IF: 4.569, Q1)   

https://pubs.rsc.org/en/content/articlelanding/2023/dt/d2dt03767j

71. Chen, L.; Li, Y.; Han, M.; Peng, Y.; Chen, X.; Xiang, S.; Gao, H.; Lu, T.; Luo, S.; Zhou, B.; Wu, H.*; Yang, Y.-F.*; Liu, Y.* P/N-Heteroleptic Cu(I)-Photosensitizer-Catalyzed [3+2] Regiospecific Annulation of Aminocyclopropanes and Functionalized Alkynes. J. Org. Chem. 2022, 87, 15571−15581. (IF: 4.198, Q1)

https://pubs.acs.org/doi/10.1021/acs.joc.2c02138

70. Wang, H.; Li, H. ; Chen, X. ; Zhou, C.; Li, S.;Yang, Y.-F.*; Li, G.* Asymmetric Remote meta-C–H Activation Controlled by a Chiral Ligand. ACS Catal. 2022, 12, 13435–13445. (IF: 13.7, Q1)

https://pubs.acs.org/doi/10.1021/acscatal.2c03187

69. Su, A.*; Zhang, C.; She, Y.-B.; Yang, Y.-F.* Exploring Deep Learning for Metalloporphyrins: Databases, Molecular Representations, and Model Architectures. Catalysts 2022, 12, 1485. (IF: 4.501, Q2)  

https://chemrxiv.org/engage/chemrxiv/article-details/6344259d0e3c6ad0cf3bbbf1

68. Wang, Z.; Chen, X.; Hu, Y.; Li, H.; Yang, Y.-F.*; Liu, Y.; Jin, H.; Zhou, B.* Deconstructive Isomerization of Azetidinols via C–C Bond Cleavage Enabled by N-Heterocyclic Carbene (NHC) Catalysis. Chem. Commun. 2022, 58, 9294–9297. (IF: 6.065, Q1)

https://pubs.rsc.org/en/content/articlelanding/2022/CC/D2CC03104C

67. Li, G.*; Wen, J.; Zhan, F.; Lou, W.; Yang, Y.-F.; Hu, Y.; She, Y.-B.* Fused 6/5/6 Metallocycle-Based Tetradentate Pt(II) Emitters for Efficient Green Phosphorescent OLEDs. Inorg. Chem. 2022, 61, 11218–11231. (IF: 5.436, Q1)

https://pubs.acs.org/doi/10.1021/acs.inorgchem.2c01202

66. 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. (IF: 6.057, Q1)

https://pubs.acs.org/doi/10.1021/acs.macromol.2c00309

65. Pan, Y.; Ren, W.*; Zhang, Z.; Luo, F.; Hou, X.; Li, X.; Yang, Y.-F.*; Wang, Y.* Tandem 1,6-addition/cyclopropanation/rearrangement reaction of vinylogous para-quinone methides with 3-chlorooxindoles: construction of vicinal quaternary carbon centers. Org. Chem. Front. 2022, 9, 3697−3708. (IF: 5.456, Q1)

https://pubs.rsc.org/en/content/articlelanding/2022/QO/D2QO00471B

64. Rui, J.; Zhao, Q.; Huls, A. J.; Soler, J.; Paris, J. C.; Chen, Z.; Reshetnikov, V.; Yang, Y.-F.; 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. (IF: 63.714, Q1)

https://www.science.org/doi/10.1126/science.abj2830

63. 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. (IF: 13.7, Q1)

https://pubs.acs.org/doi/10.1021/acscatal.1c05466

62. 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. (IF: 5.456, Q1)

https://pubs.rsc.org/en/content/articlelanding/2022/QO/D1QO01727F

61. Li, G.*; Guo, H.; Fang, X.; Yang, Y.-F.; Sun, Y.; Lou, W.; Zhang, Q.; She, Y.* Tuning the Excited State of Tetradentate Pd(II) and Pt(II) Complexes through Benzannulated N-Heteroaromatic Ring and Central Metal. Chin. J. Chem. 2022, 40, 223−234. (IF: 5.56, Q2)

https://onlinelibrary.wiley.com/doi/10.1002/cjoc.202100641

60. Li, G.*; Liu, S.; Sun, Y.; Lou, W.; Yang, Y. -F.; She, Y.*. N-Heterocyclic Carbene-Based Tetradentate Platinum(II) Complexes for Phosphorescent OLEDs with High Brightness. J. Mater. Chem. C 2021, 10, 210-218. (IF:8.067, Q2)

https://pubs.rsc.org/en/content/articlelanding/2022/tc/d1tc05207a

59. Li, H.; Yang, M.; Jin, L.; Yang, Y.-F.*; She, Y.-B.* Mechanistic Investigation of Palladium-Catalyzed meta-C–H Bond Activation of Arenes with a Carboxyl Directing Group. J. Org. Chem. 2021, 86, 13475−13480. (IF: 4.198, Q2)

https://pubs.acs.org/doi/10.1021/acs.joc.1c01556

58. She, Y.*; Xu, K.; Fang, X.; Yang, Y.-F.*; Lou, W.; Hu, Y.; Zhang, Q.; Li, G.* Tetradentate Platinum(II) and Palladium(II) Complexes Containing Fused 6/6/6 or 6/6/5 Metallocycles with Azacarbazolylcarbazole-Based Ligands. Inorg. Chem. 2021, 60, 12972−12983. (IF: 5.436, Q1)

https://pubs.acs.org/doi/10.1021/acs.inorgchem.1c01405

57. Chen, H.^#; Shi, Q.^#; Deng, G.; Chen, X.; Yang, Y.; Lan, W.; Hu, Y.; Zhang, L.; Xu, L.; Li, C.; Zhou, C.; She, Y.; Fu, H.^* Rapid and Highly Sensitive Colorimetric Biosensor for the Detection of Glucose and Hydrogen Peroxide Based on Nanoporphyrin Combined with Bromine as a Peroxidase-Like Catalyst. Sensors & Actuators: B. Chemical. 2021, 130104. (IF: 9.221, Q1)

https://www.sciencedirect.com/science/article/pii/S0925400521006730

56. Amadeo, P.; Bhaskararao, B.; Yang, Y.-F.; Kozlowski, M. C.^* Inherent Selectivity of Pd C–H Activation from Different Metal Oxidation States. Organometallics 2021, 40, 2290-2294. (IF: 3.837, Q2)

https://pubs.acs.org/doi/10.1021/acs.organomet.1c00011

55.  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. (IF: 5.456, Q1)

https://pubs.rsc.org/en/content/articlelanding/2021/QO/D0QO01442G

54. Li, G.^*; Zheng, J.; Fang, X.; Xu, K.; Yang, Y.-F.^*; Wu, J.; Cao, L.; Li, J.; She, Y.-B.^* N-Heterocyclic Carbene-Based Tetradentate Pd(II) Complexes for Deep-Blue Phosphorescent Materials. Organometallics 2021, 40, 472−481. (IF: 3.837, Q2)

https://pubs.acs.org/doi/10.1021/acs.organomet.0c00648

53. 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 EnantioenrichedIndolenine and 1H-Indole Derivatives. ACS Catal. 2021, 11, 1827−1832. (IF: 13.7, Q1)

https://pubs.acs.org/doi/10.1021/acscatal.0c05020

52. Li, G.^*; Shen, G.; Fang, X.; Yang, Y.-F.^*; Zhan, F.; Zheng, J.; Lou, W.; Zhang, Q.; She, Y.^* Phosphorescent Tetradentate Platinum(II) Complexes Containing Fused 6/5/5 or 6/5/6 Metallocycles. Inorg. Chem. 2020, 59, 18109−18121. (IF: 5.436, Q1)

https://pubs.acs.org/doi/10.1021/acs.inorgchem.0c02569

51. Jin, L.; Wang, Q.; Chen, X.; Liu, N.; Fang, X.; Yang, Y.-F.^*; She, Y.-B.^* Computational Studies on the Mechanism and Origin of the Different Regioselectivities of Manganese Porphyrin-Catalyzed C–H Bond Hydroxylation and Amidation of Equilenin Acetate. J. Org. Chem. 2020, 85, 14879−14889. (IF: 4.198, Q2)

https://pubs.acs.org/doi/10.1021/acs.joc.0c01444

50. Li, G.^*; Zheng, J.; Zhao, X.; Fleetham, T.; Yang, Y.-F.^*; Wang, Q.; Zhan, F.; Zhang, W.; Fang, K.; Zhang, Q.; She, Y.^* Tuning the Excited State of Tetradentate Pd(II) Complexes for Highly Efficient Deep-Blue Phosphorescent Materials. Inorg. Chem. 2020, 59, 13502−13516. (IF: 5.436, Q1)

https://pubs.acs.org/doi/10.1021/acs.inorgchem.0c01907

49. Wang, K.; Wang, Q.; Wang, X.; Wang, M.; Wang, Q.; Shen, H.-M.; Yang, Y.-F.; She, Y.^* Intramolecular Hydrogen Bond-induced High Chemical Stability of Metal–Organic Frameworks. Inorg. Chem. Front. 2020, 7, 3548−3554. (IF: 7.779, Q1)

https://pubs.rsc.org/en/content/articlelanding/2020/QI/D0QI00772B

48. Zhang, L.; Chen, J.; Chen, X.; Zheng, X.; Zhou, J.; Zhong, T.; Chen, Z.; Yang, Y.-F.; Jiang, X.^*; She, Y.-B.^*; Yu, C.^* Rh(III)-catalyzed, Hydrazine-directed C–H Functionalization with 1-alkynylcyclobutanols: A New Strategy for 1H-indazoles. Chem. Commun. 2020, 56, 7415−7418. (IF: 6.065, Q2)

https://pubs.rsc.org/en/content/articlelanding/2020/CC/C9CC08884A

47. Fang, X.; Chen, X.; Wang, Q.; Yang, Y.-F.^*; She, Y.-B.^* Understanding the Structures and Aromaticity of Heteroporphyrins with Computations. Org. Biomol. Chem. 2020, 18, 4415−4422. (IF: 3.89, Q2)

https://pubs.rsc.org/en/content/articlelanding/2020/OB/D0OB00656D

46. 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. (IF: 5.436, Q1)

https://pubs.acs.org/doi/10.1021/acs.inorgchem.9b03376

45. Li, G.^*; Zhao, X.; Fleetham, T.; Chen, Q.; Zhan, F.; Zheng, J.; Yang, Y.-F.; Lou, W.; Yang, Y.; Fang, K.; Shao, Z.; Zhang, Q.; She, Y.^* Tetradentate Platinum(II) Complexes for Highly Efficient Phosphorescent Emitters and Sky Blue OLEDs. Chem. Mater. 2020, 32, 537−548. (IF: 10.508, Q1)

https://pubs.acs.org/doi/10.1021/acs.chemmater.9b04263

44. Chen, X.; Wang, Q.; Shen, H.; Li, G.; Yang, Y.-F.^*; She, Y.-B.^*On the Mechanism and Stereoselectivity of Benzylic C–H Hydroxylation by Ru-Porphyrin: A Computational Study. Org. Biomol. Chem. 2020, 18, 346−352. (IF: 3.89, Q2)

https://pubs.rsc.org/en/content/articlelanding/2020/OB/C9OB02415H

43. Wang, Q.; Chen, X.; Li, G.; Chen, Q.; Yang, Y.-F.^*; She, Y.-B.^* Computational Exploration of Chiral Iron Porphyrin-Catalyzed Asymmetric Hydroxylation of Ethylbenzene Where Stereoselectivity Arises from π-π Stacking Interaction. J. Org. Chem. 2019, 84, 13755−13763. (IF: 4.198, Q2)

https://pubs.acs.org/doi/10.1021/acs.joc.9b01989

42. Li, G.^*; Chen, Q.;Zheng, J.; Wang, Q.; Zhan, F.; Lou, W.; Yang, Y.-F.; She, Y.^*  Metal-Assisted Delayed Fluorescent Pd(II) Complexes and Phosphorescent Pt(II) Complex Based on[1,2,4]Triazolo[4,3‑a]pyridine-Containing Ligands: Synthesis,Characterization, Electrochemistry, Photophysical Studies, and Application. Inorg. Chem. 2019, 58, 14349−14360. (IF: 5.436, Q1)

https://pubs.acs.org/doi/10.1021/acs.inorgchem.9b01617

41.  Xu, L.^#; Goodarzi, M.^#; Zhang, L.; Yang, Y.-F.; Fu, H.-Y.^*; She, Y.-B.^*  Simultaneous Quantitative Structure-Activity Relationship Analysis of Catalyst Activity and Selectivity in the Direct Oxidation of C–H Bonds. J. Chemometr. 2019, 33, e3165. (IF: 2.5, Q3)

https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/10.1002/cem.3165

40. Nian, S.^#; Ling, F.^#; Chen, J.; Wang, Z.; Shen, H.; Yi, X.; Yang, Y.-F.; She, Y.-B.; Zhong, W.^* Highly Enantioselective Hydrogenation of Non-ortho-Substituted 2-Pyridyl Aryl Ketones via Iridium-f-Diaphos Catalysis. Org. Lett. 2019, 21, 5392−5396. (IF: 6.072, Q1)

https://pubs.acs.org/doi/10.1021/acs.orglett.9b01415

39.  Liu, K.; Kurukulasuriya, R.; Dykstra, K.; DiMichelle, L.; Liu, J.; Vachal, P.; Ogawa, A.; DeVita, R. J.; Shen, D.-M.; Tan, Q.; Chen, Y.; Gauthier, D.; Verras, A.; Crespo, A.; Zamlynny, B.; Madwed, J.; Hoek, M.; Bateman, T.; Yang, Y.-F.; Houk, K. N.; Krska, S.; Cernak, T.^* Development of IndazoleMineralocorticoid Receptor Antagonists and Investigation into their Selective Late-Stage Functionalization. Bioorg. Med. Chem. Lett. 2019, 29, 1854−1858. (IF: 2.94, Q2)

https://www.sciencedirect.com/science/article/pii/S0960894X19302446?via%3Dihub

38. Bay, K. L; Yang, Y.-F.; Houk, K. N.^* Computational Exploration of a Pd(II)-Catalyzed γ-C–H Arylation Where Stereoselectivity Arises from Attractive Aryl–Aryl Interactions. J. Org. Chem. 2018, 83, 14786−14790. (IF: 4.189, Q2)

https://pubs.acs.org/doi/10.1021/acs.joc.8b02416

37. Yang, Y.-F.; She, Y.^* Computational Exploration of Pd-catalyzed C–H bond activation reactions. Int. J. Quantum. Chem. 2018, e25723. (IF: 2.437, Q3)

https://onlinelibrary.wiley.com/doi/10.1002/qua.25723

36. 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. (IF: 24.274, Q1)

https://www.nature.com/articles/s41557-018-0087-7?utm_source=xmol&utm_medium=affiliate&utm_content=meta&utm_campaign=DDCN_1_GL01_metadata

35. Feng, B.; Chen, J.-R.; Yang, Y.-F.; Lu, B.; Xiao, W.-J.^* A Highly Enantioselective Copper/Phosphoramidite-Thioether-Catalyzed Diastereodivergent 1,3-Dipolar Cycloaddition of AzomethineYlides and Nitroalkenes. Chem. Eur. J. 2018, 24, 1714−1719. (IF: 5.02, Q2)

https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201705301

34. Bay, K. L; Yang, Y.-F.; Houk, K. N.^* Multiple Roles of Silver Salts in Palladium-Catalyzed C–H Activations. J. Organomet. Chem. 2018, 864, 19−25. (IF: 2.345, Q3)

https://www.sciencedirect.com/science/article/pii/S0022328X17307179?via%3Dihub

33. 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. (IF: 16.383, Q1)

https://pubs.acs.org/doi/10.1021/jacs.7b11962

32. 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. (IF: 16.383, Q1)

https://www.x-mol.com/paper/457656?adv

31. Kerisit, N.; Gawel, P.; Levandowski, B.; Yang, Y.-F.; García-López, V.; Trapp, N.; Ruhlmann, L.; Boudon, C.; Houk, K. N.^*; Diederich, F.^* A Four-Step Synthesis of Substituted 5,11-Dicyano-6,12-diaryltetracenes with Enhanced Stability and High Fluorescence Emission. Chem. Eur. J. 2018, 24, 159−168. (IF: 5.02, Q2)

https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201703903

30. 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. (IF: 24.466, Q1)

https://pubs.acs.org/doi/full/10.1021/acs.accounts.7b00440

29. 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. (IF: 16.383, Q1)

https://pubs.acs.org/doi/10.1021/jacs.7b01801

28. 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. (IF: 16.383, Q1)

https://pubs.acs.org/doi/10.1021/jacs.7b04080

27. Li, Y.^#; Shan, C.^#; Yang, Y.-F.; Shi, F.; Qi, X.; Houk, K. N.^*; Lan, Y.^* Mechanism, Regio-, and Diastereoselectivity of Rh(III)-Catalyzed Cyclization Reactions of N-Arylnitrones with Alkynes: A Density Functional Theory Study.  J. Phys. Chem. A. 2017, 121, 4496−4504. (IF: 2.944, Q3)

https://pubs.acs.org/doi/10.1021/acs.jpca.7b01020

26. 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. (IF: 16.383, Q1)

https://pubs.acs.org/doi/10.1021/jacs.6b13032

25. 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. (IF: 16.383, Q1)

https://pubs.acs.org/doi/10.1021/jacs.6b13031

24. 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 HydrosilaneSystem for Ultra-deep Desulfurization of Fuels. Nat. Energy. 2017, 2, 17008. (IF: 67.439, Q1)

https://www.nature.com/articles/nenergy20178?utm_source=xmol&utm_medium=affiliate&utm_content=meta&utm_campaign=DDCN_1_GL01_metadata

23. 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. (IF: 16.383, Q1)

https://pubs.acs.org/doi/10.1021/jacs.6b12329

22. 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. (IF: 63.714, Q1)

https://www.science.org/doi/10.1126/science.aaf4434

21. 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. (IF: 16.383, Q1)

https://pubs.acs.org/doi/10.1021/jacs.6b03424

20. Liu, L.^#; Zhang, T.^#; Yang, Y.-F.; Zhang-Negrerie, D.; Zhang, X.; Du, Y.^*; Wu, Y.-D.^*; Zhao, K.^* Metal-Free Synthesis of 3-Arylquinolin-2-ones from Acrylic Amides via a Highly Regioselective 1,2-Aryl Migration: An Experimental and Computational Study. J. Org. Chem. 2016, 81, 4058−4065. (IF: 4.189, Q2)

https://pubs.acs.org/doi/full/10.1021/acs.joc.6b00345

19. 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. (IF: 16.383, Q1)

https://pubs.acs.org/doi/10.1021/jacs.5b12054

18.  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. (IF: 16.823, Q1)

https://onlinelibrary.wiley.com/doi/10.1002/ange.201511486

17. Walton, M. C.; Yang, Y.-F.; Hong, X.^*; Houk, K. N.^*; Overman, L. E. Ligand-Controlled Diastereoselective 1,3-Dipolar Cycloadditions of AzomethineYlides with Methacrylonitrile. Org. Lett. 2015, 17, 6166−6169. (IF: 6.072, Q1)

https://pubs.acs.org/doi/full/10.1021/acs.orglett.5b03171

16. Hong, X.; Wang, J.; Yang, Y.-F.; He, L.; Ho, C.-Y.^*; Houk, K. N.^* Computational Exploration of Mechanism and Selectivities of (NHC)Nickel(II)hydride-Catalyzed Hydroalkenylations of Styrene with α-Olefins. ACS Catal. 2015, 5, 5545−5555. (IF: 13.7, Q1)

https://pubs.acs.org/doi/full/10.1021/acscatal.5b01075 (2015-08-24)

15. 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. (IF: 69.504, Q1)

https://www.nature.com/articles/nature14615 (2015-07-22)

14. Garg, N.; Houk, K. N.; Baker, E. L.; Nathel, N. F.; Hie, L.; Hong, X.; Liu, P.; Shah, T. K.; Yang, Y.-F. Conversion of Amides into Esters by the Nickel-Catalyzed Activation of Amide C-N Bonds. Nature. 2015, 524, 79–83 . (IF: 69.504, Q1)

https://www.nature.com/articles/nature14615

13. Narayan, A. R. H.; Jiménez-Osés, G.; Liu, P.; Negretti, S.; Zhao, W.; Gilbert, M. M.; Ramabhadran, R. O.; Yang, Y.-F.; Furan, L. R.; Li, Z.; Podust, L. M.; Montgomery, J.^*; Houk, K. N.^*; Sherman, D. H.^* Enzymatic Hydroxylation of AnUnactivated Methylene C–H Bond Guided by Molecular Dynamics Simulations. Nat. Chem. 2015, 7, 653−660. (IF: 24.274, Q1)

https://www.nature.com/articles/nchem.2285?utm_source=xmol&utm_medium=affiliate&utm_content=meta&utm_campaign=DDCN_1_GL01_metadata

12. 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. (IF: 16.383, Q1)

https://pubs.acs.org/doi/10.1021/jacs.5b01589

11. Yang, Y.-F.; Chung, L. W.^*; Zhang, X.; Houk, K. N.^*; Wu, Y.-D.^* Ligand-Controlled Reactivity, Selectivity and Mechanism of Cationic Ruthenium-Catalyzed Hydrosilylations of Alkynes, Ketones and Nitriles: A Theoretical Study. J. Org. Chem. 2014, 79, 8856−8864. (IF: 4.189, Q2)

https://pubs.acs.org/doi/full/10.1021/jo501730n

10. Hong, X.^#; Küçük, H. B.^#; Maji, M. S.; Yang, Y.-F.; Rueping, M.^*; Houk, K. N.^* Mechanism and Selectivity of N-Triflylphosphoramide Catalyzed (3⁺+2) Cycloaddition between Hydrazones and Alkenes. J. Am. Chem. Soc. 2014, 136, 13769−13780. (IF: 16.383, Q1)

https://pubs.acs.org/doi/10.1021/ja506660c

9.  Sun, H.; Wang, C.; Yang, Y.-F.; Chen, P.; Wu, Y.-D.^*; Zhang, X.^*; Huang, Y.^* Synthesis of indolo[2,1-a]isoquinolines via A Triazene Directed C–H Annulation Cascade. J. Org. Chem. 2014, 79, 11863−11872. (IF: 4.189, Q2)

https://pubs.acs.org/doi/full/10.1021/jo500807d

8.  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. (IF: 16.383, Q1)

https://pubs.acs.org/doi/10.1021/ja411683n

7.  Duan, P.; Yang, Y.-F.; Zhang, X.; Ben, R.; Yan, Y.; Dai, L.; Hong, M.; Wang, D.^*; Wu, Y.-D.^*; Zhao, J.^* Palladium-Catalyzed Benzo[d]isoxazole Synthesis by C–H Activation/[4+1] Annulation. Chem. Sci. 2014, 5, 1574−1578. (IF: 9.969, Q1)

https://pubs.rsc.org/en/content/articlelanding/2014/SC/C3SC53228C

6.   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. (IF: 16.383, Q1)

https://pubs.acs.org/doi/10.1021/ja410485g

5.   Cheng, G.-J.; Song, L.-J.; Yang, Y.-F.; Zhang, X.^*; Wiest, O.^*; Wu, Y.-D.^* Computational Studies on the Mechanism of the Copper-Catalyzed sp³-C–H Cross-Dehydrogenative Coupling Reaction. ChemPlusChem 2013, 78, 943−951. (IF: 3.21, Q3)

https://chemistry-europe.onlinelibrary.wiley.com/doi/abs/10.1002/cplu.201300117

4.   Yang, Y.-F.; Cheng, G.-J.; Zhu, J.; Zhang, X.^*; Inoue, S.^*; Wu, Y.-D.^* Silicon-Containing Formal 4pi-Electron Four-Membered Ring Systems: Antiaromatic, Aromatic, or Nonaromatic? Chem. Eur. J. 2012, 18, 7516−7524.  (IF: 5.02, Q2)

https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201103443

3.   Yang, Y.-F.; Shi, T.; Zhang, X.-H.; Tang, Z.-X.; Wen, Z.-Y.; Quan, J.-M.; Wu, Y.-D.^* Theoretical Studies on the Mechanism and Stereoselectivity of Rh(Phebox)-Catalyzed Asymmetric Reductive Aldol Reaction. Org. &Biomol. Chem. 2011, 9, 5845−5855. (IF: 3.89, Q2)

https://pubs.rsc.org/en/content/articlelanding/2011/ob/c1ob05501a

2.   Liang, Y.; Wang, L.; Zhu, R.; Deng, L.; Yang, Y-F.; Quan, J.^*; Chen, J.^*; Yang, Z.^* An Unprecedented Silver Salt Effect Switches the Facial Selectivity in the VinylogousMukaiyama Aldol Reaction. Adv. Synth. Catal. 2010, 352, 2387−2393. (IF: 5.981, Q2)

https://onlinelibrary.wiley.com/doi/10.1002/adsc.201000420

1.  Che, C.; Liu, L.; Gong, J.; Yang, Y.-F.; Wang, G.; Quan, J.^*; Yang, Z.^* Construction of All-Carbon Quaternary Center by R₂AlCl−Mediated Ring-Opening Reaction of Oxacycles. Org. Lett. 2010, 12, 488−491. (IF: 6.072, Q1)

https://pubs.acs.org/doi/full/10.1021/ol902685h

• Book Chapter

Houk, K. N.; Liu, F.; Yang, Y.-F.; Hong, X. Applied Theoretical Organic Chemistry, Chapter 13: The Distortion/Interaction Model for Analysis of Activation Energies of Organic Reactions. World Scientific Publishing Europe Ltd. 2018: 371−402.

https://www.worldscientific.com/doi/abs/10.1142/9781786344090_0013