宋金帅 教授

郑州大学化学学院，元素化学研究所

ORCID: 0000-0002-1909-9253

招生方向：物理化学（070304），人工智能化学（0703Z2）

Email: jssong@zzu.edu.cn

学习经历：

2002.9-2006.6  厦门大学化学化工学院，化学学士

2006.9-2012.2  厦门大学化学化工学院，理学博士

工作经历：

2012.2-2014.5    德国马普学会化学能源转换所，博士后

2015.2-2019.4    中科院福建物质结构研究所，副研究员

2019.5至今      郑州大学，副研究员、副教授、教授

研究方向：

人工智能化学，预测分子、材料的物理化学性质，设计新药、高性能能源材料结构。

热诚欢迎具有对理论化学感兴趣的、具有相关研究背景的优秀青年加入我们！

主持项目：

2021年  国家自然科学基金面上项目

2017年  福建省科技厅自然基金青年项目

2016年  国家自然科学基金青年科学基金项目

发表论文：(2021-2026)

2026

(1) Yang, M.; Zheng, Y.; Shoaib, M.; Wu, W.; Song, J. VBData: A Valence Bond Property Dataset of Single Bonds for Organic Compounds. CiCC 2026, 8 (1), 37-43.

(2) Tariq, A.; Shoaib, M.; Qu, L.; Nan, X.; Song, J. Elucidating the role of the T790M mutation in BLU-945 selectivity for mutant EGFR: structural and energetic insights. J. Comput. Aided Mol. Des. 2026, 40 (1), 66.

(3) Nan, X.; You, X.; Liu, X.; Liu, H.; Ji, C.; Du, Y.; Song, J. TaLiRAGen: target-aware ligand generation via retrieval-augmented large language models. Mol. Divers. 2026. https://doi.org/10.1007/s11030-026-11483-9

(4) Liu, Y.; Zheng, Y.; Tariq, A.; Nan, X.; Qu, L.; Song, J. PDCG: A Diffusion Model Guided by Pre-Training for Molecular Conformation Generation. Chemistry 2026, 8 (2), 29.

2025

(5) Zhang, X.; Hu, S.; Yang, X.; Chusov, D. A.; Song, J.; Liao, S. Developing Thiols as a Versatile Organo-Photocatalyst for the Visible-Light-Mediated Polymerization. ACS Catal. 2025, 15 (18), 16292-16299.

(6) Zhang, H.; Wei, J.; Ma, R.; Song, J.; Wu, W.; Mo, Y. Abnormally Long O–O Bond in trans-HOON: An Exemplary Charge-Shift Bond. J. Phys. Chem. A 2025, 129 (27), 6011-6017.

(7) Wei, J.; Ma, R.; Song, J.; Duan, Y.; Li, X.; Zhang, H.; Mo, Y. Distinct Difference in the Geometries of NCCL– Anions (L = N2, CO, CS): A Balance Between π Conjugation and Steric Repulsion. Inorg. Chem. 2025, 64 (44), 22210-22218.

(8) Tariq, A.; Shoaib, M.; Qu, L.; Shoukat, S.; Nan, X.; Song, J. Exploring 4th generation EGFR inhibitors: A review of clinical outcomes and structural binding insights. Eur. J. Pharmacol. 2025, 997, 177608.

(9) Shoaib, M.; Tariq, A.; Liu, Y.; Yang, M.; Qu, L.; Yang, L.; Song, J. Recent update on the development of HPV16 inhibitors for cervical cancer. Crit. Rev. Oncol. Hematol. 2025, 210, 104703.

(10) Shi, X.; Song, J.; Wei, D. An analysis method including orbital overlap directions for predicting π electron properties and reactivity vectors. Nat. Commun. 2025, 16 (1), 3013.

(11) Liu, T.; Yao, Y.; Pei, Z.; Jiang, Y.; Song, J.; Lan, Y. Mechanistic investigation of MOF-catalyzed intramolecular hydroamination of o-alkynylanilines using Zn-UiO-67-BPY as a catalyst. Dalton Trans. 2025, 54 (27), 10581-10588.

(12) Gao, S.; Yang, M.; Zhu, Y.; Song, J. DFT investigation of photocatalytic contra-thermodynamic alkene isomerization in α-substituted alkenylazaarenes. Mol. Catal. 2025, 583, 115215.

(13) Chen, Y.; Song, J.; Lan, Y.; Wei, D. Theoretical Study on the Inhibition Mechanism of the Proteasome by Bortezomib. CiCC 2025, 7 (4), 372-381.

2024

(14) Zhang, H.; Li, X.; Lu, Q.; Song, J.; Duan, Y.; Zeng, Y.; Mo, Y. Lewis Base and Metal Cation-Assisted Isomerization of Disilyne. Organometallics 2024, 43 (18), 2104-2112.

(15) Yang, X.; Chen, M.; Yuan, F.; Zhang, J.; Song, J.; Yang, L. Exploring the covalent inhibition mechanisms of inhibitors with two different warheads acting on SARS-CoV-2 Mpro by QM/MM simulations. Comput. Theor. Chem. 2024, 1242, 114979.

(16) Wang, Q.-Q.; Song, J.; Wei, D. Origin of Chemoselectivity of Halohydrin Dehalogenase-Catalyzed Epoxide Ring-Opening Reactions. J. Chem. Inf. Model. 2024, 64 (11), 4530-4541.

(17) Wang, C.; Yang, Y.; Song, J.; Nan, X. Research Progresses and Applications of Knowledge Graph Embedding Technique in Chemistry. J. Chem. Inf. Model. 2024, 64 (19), 7189-7213.

(18) Shao, H.; Li, S.; Jiang, Y.; Song, J.; Zhang, X.; Chen, J.; Liao, S. Sulfur-doped anthanthrenes as effective organic photocatalysts for metal-free ATRP and PET-RAFT polymerization under blue and green light. Polym. Chem. 2024, 15 (40), 4134-4140.

(19) Jiang, X.; Lan, Y.; Hao, Y.; Jiang, K.; He, J.; Zhu, J.; Jia, S.; Song, J.; Li, S.-J.; Niu, L. Iron photocatalysis via Brønsted acid-unlocked ligand-to-metal charge transfer. Nat. Commun. 2024, 15 (1), 6115.

(20) Fang, D.; Zhang, Z.; Zhai, J.; Guo, B.; Li, P.; Liu, X.; Song, J.; Xie, S.; Wu, R.; Zhao, Y.; et al. Enzymatic-Related Network of Catalysis, Polyamine, and Tumor for Acetylpolyamine Oxidase: from Calculation to Experiment. Chem. Sci. 2024, 15, 2867-2882.

2023

(21) Zhang, Q.-Y.; Li, X.; Luo, J.; Li, X.; Song, J.; Wei, D. Cofactor-Free Dioxygenases-Catalyzed Reaction Pathway via Proton-Coupled Electron Transfer. J. Phys. Chem. B 2023, 127 (1), 95-103.

(22) Zhang, H.; Wang, Y.; Lu, Q.; Song, J.; Duan, Y.; Zeng, Y.; Mo, Y. Stretched Central Double Bonds in Dialumene and Disilene by Amino Substituents: A Case of Lone Pair Repulsion. Chem. Eur. J. 2023, 29 (58), e202301862.

(23) Zhang, H.; Wang, Y.; Lu, Q.; Song, J.; Duan, Y.; Zeng, Y.; Mo, Y. Captodative Effect Facilitates the Excitation in Diboron Molecule (CAAC)2B2(SH)2. Chem. Eur. J. 2023, 29 (19), e202203817.

(24) Yang, X.; Liu, S.; Yin, Z.; Chen, M.; Song, J.; Li, P.; Yang, L. New insights into the proton pumping mechanism of ba3 cytochrome c oxidase: the functions of key residues and water. Phys. Chem. Chem. Phys. 2023, 25 (37), 25105-25115.

(25) Yan, X.; Xiao, H.; Song, J.; Li, C. Unraveling the Pivotal Roles of Various Metal Ion Centers in the Catalysis of Quercetin 2,4-Dioxygenases. Molecules 2023, 28 (17), 6238.

(26) Ji, S.; Sheng, J.; Gao, S.; Pei, Z.; Ying, F.; Song, J.; Zhu, Y. Mechanism of photocatalyzed imine conversion: a relay process of sequential energy transfer, single electron transfer and proton transfer. Org. Chem. Front. 2023, 10 (18), 4565-4572.

(27) Hou, Z.-W.; Yan, H.; Song, J.; Xu, H.-C. Photoelectrocatalytic C–H amination of arenes. Green Chem. 2023, 25 (20), 7959-7962.

(28) Chen, T.; Liu, W.; Gu, W.; Niu, S.; Lan, S.; Zhao, Z.; Gong, F.; Liu, J.; Yang, S.; Cotman, A. E.; et al. Dynamic Kinetic Resolution of β-Substituted α-Diketones via Asymmetric Transfer Hydrogenation. J. Am. Chem. Soc. 2023, 145 (1), 585-599.

2022

(29) Wang, P.; Zhang, H.; Zhao, M.; Ji, S.; Lin, L.; Yang, N.; Nie, X.; Song, J.; Liao, S. Radical Hydro-Fluorosulfonylation of Unactivated Alkenes and Alkynes. Angew. Chem. Int. Ed. 2022, 61 (39), e202207684.

(30) Sun, Y.; Zhao, B.; Wang, Y.; Chen, Z.; Qu, L.; Zhang, H.; Zhao, Y.; Song, J. Optimization of Potential Non-covalent Inhibitors for SARS-CoV-2 Main Protease Inspected by a Descriptor of Subpocket Occupancy. Phys. Chem. Chem. Phys. 2022, 24, 29940–29951.

(31) Shi, Q.; Pei, Z.; Song, J.; Li, S.-J.; Wei, D.; Coote, M. L.; Lan, Y. Diradical Generation via Relayed Proton-Coupled Electron Transfer. J. Am. Chem. Soc. 2022, 144 (7), 3137-3145.

(32) Shao, L.-X.; Li, S.-J.; Feng, L.; Pei, X.-L.; Yu, X.-J.; Song, J.-S.; Zhuang, J.-L. Layer-by-layer growth of ferrocene decorated metal–organic framework thin films and studies of their electrochemical properties. Appl. Surf. Sci. 2022, 596, 153525.

(33) Luo, J.; Han, L.; Chen, K.-H.; Song, J.; Wei, D. A DFT study on mechanism and regioselectivity of NHC-catalyzed double acylation of aromatic 1,2-diketones with α,β-unsaturated ketones. New J. Chem. 2022, 46 (35), 17026-17031.

(34) Long, H.; Chen, T.-S.; Song, J.; Zhu, S.; Xu, H.-C. Electrochemical aromatic C–H hydroxylation in continuous flow. Nat. Commun. 2022, 13 (1), 3945.

(35) Liu, T.; Duan, R.; Wang, Y.; Li, S.; Qu, L.; Song, J.; Liu, Q.; Lan, Y. Mechanistic investigation of zwitterionic MOF-catalyzed enyne annulation using UNLPF-14-MnIII as catalyst. Chin. Chem. Lett. 2022, 33 (9), 4281-4286.

(36) Lai, X.-L.; Chen, M.; Wang, Y.; Song, J.; Xu, H.-C. Photoelectrochemical Asymmetric Catalysis Enables Direct and Enantioselective Decarboxylative Cyanation. J. Am. Chem. Soc. 2022, 144 (44), 20201-20206.

(37) Jie, L.-H.; Guo, B.; Song, J.; Xu, H.-C. Organoelectrocatalysis Enables Direct Cyclopropanation of Methylene Compounds. J. Am. Chem. Soc. 2022, 144 (5), 2343-2350.

(38) Chen, M.; Wu, Z.-J.; Song, J.; Xu, H.-C. Electrocatalytic Allylic C–H Alkylation Enabled by a Dual-Function Cobalt Catalyst. Angew. Chem. Int. Ed. 2022, 61 (14), e202115954.

(39) Cai, C.-Y.; Lai, X.-L.; Wang, Y.; Hu, H.-H.; Song, J.; Yang, Y.; Wang, C.; Xu, H.-C. Photoelectrochemical asymmetric catalysis enables site- and enantioselective cyanation of benzylic C–H bonds. Nat. Catal. 2022, 5 (10), 943-951.

2021

(40) Zheng, Y.-T.; Song, J.; Xu, H.-C. Electrocatalytic Dehydrogenative Cyclization of 2-Vinylanilides for the Synthesis of Indoles. J. Org. Chem. 2021, 86 (22), 16001-16007.

(41) Zhang, Q.-Y.; Li, S.-J.; Wang, Y.; Song, J.; Lan, Y.; Wei, D. Insights into the chiral sulfide/selenide-catalyzed electrophilic carbothiolation of alkynes: mechanism and origin of axial chirality. Org. Chem. Front. 2021, 8 (9), 1983-1990.

(42) Yuan, B.-B.; Song, J.-S.; Yan, X.-Y.; Xiao, H.; Li, C.-S. Theoretical Study of Electronic Structure, Formation Mechanism and Intramolecular Sulfoxide Imidation Reactivity of Iron Phthalocyanine Nitrene Complex. Chin. J. Struct. Chem. 2021, 40 (4), 415-423.

(43) Yang, C.; Song, J.; Ding, Y.; Ren, H.; Yu, M.; Zhang, H.; Li, Z. Solvent-dependent tautomeric equilibrium between fluorescent colorimetric probes with dual mitochondrial/liposome targetability. Dyes Pigm. 2021, 191, 109377.

(44) Yan, H.; Song, J.; Zhu, S.; Xu, H.-C. Synthesis of Acridinium Photocatalysts via Site-Selective C-H Alkylation. CCS Chem. 2021, 3, 317-325.

(45) Nie, X.; Xu, T.; Song, J.; Devaraj, A.; Zhang, B.; Chen, Y.; Liao, S. Radical Fluorosulfonylation: Accessing Alkenyl Sulfonyl Fluorides from Alkenes. Angew. Chem. Int. Ed. 2021, 60 (8), 3956-3960.

(46) Ma, Q.; Song, J.; Zhang, X.; Jiang, Y.; Ji, L.; Liao, S. Metal-free atom transfer radical polymerization with ppm catalyst loading under sunlight. Nat. Commun. 2021, 12 (1), 429.

(47) Long, H.; Huang, C.; Zheng, Y.-T.; Li, Z.-Y.; Jie, L.-H.; Song, J.; Zhu, S.; Xu, H.-C. Electrochemical C–H phosphorylation of arenes in continuous flow suitable for late-stage functionalization. Nat. Commun. 2021, 12 (1), 6629.

(48) Lin, W.-X.; Pei, Z.; Gong, C.; Mo, H.; Yang, K.; Qu, L.-B.; Wei, D.; Song, J.-S.; Li, S.-J.; Lan, Y. Is the reaction sequence in phosphine-catalyzed [8+2] cycloaddition controlled by electrophilicity? Chem. Commun. 2021, 57 (6), 761-764.

(49) Huang, C.; Li, Z.-Y.; Song, J.; Xu, H.-C. Catalyst- and Reagent-Free Formal Aza-Wacker Cyclizations Enabled by Continuous-Flow Electrochemistry. Angew. Chem. Int. Ed. 2021, 60 (20), 11237-11241.

(50) Hou, Z.-W.; Liu, D.-J.; Xiong, P.; Lai, X.-L.; Song, J.; Xu, H.-C. Site-Selective Electrochemical Benzylic C−H Amination. Angew. Chem. Int. Ed. 2021, 60 (6), 2943-2947.

(51) Chen, Z.; Song, J.; Chen, X.; Zhou, C.; Wu, W. N-Body Reduced Density Matrix-Based Valence Bond Theory and Its Applications in Diabatic Electronic-Structure Computations. Acc. Chem. Res. 2021, 54 (20), 3895-3905.

(52) Cai, C.-Y.; Wu, Z.-J.; Liu, J.-Y.; Chen, M.; Song, J.; Xu, H.-C. Tailored cobalt-salen complexes enable electrocatalytic intramolecular allylic C–H functionalizations. Nat. Commun. 2021, 12 (1), 3745.