研究方向：金催化炔类衍生物环化反应的理论研究；光与单核/双核金协同催化反应的理论研究。
近5年累计发表SCI期刊论文13篇，其中一作(含共同一作)论文8篇。其中部分文章发表在J. Am. Chem. Soc.、Angew. Chem. Int. Ed.、ACS Catal.等杂志上。
代表性成果：
(1)Kaifeng Wang, Xiaoguang Bao*, Computational Insights into the Photoinduced Dimeric Gold-Catalyzed Divergent Dechloroalkylation of gem-Dichloroalkanes with Alkenes, Journal of the American Chemical Society, 2024, 146, 7679−7689.
(2)Youhao Wei,+ Zheng Wang,+ Kaifeng Wang,+ Jiang-Kai Qiu,* Zhaoshan Wang, Haotian Li, Xiu Duan, Kai Guo, Xiaoguang Bao,* and Xinxin Wu*, Copper-Catalyzed Radical Allene C(sp2)–H Cyanation, Angewandte Chemie International Edition, 2024, 63, e202317132. (共同一作,负责理论计算部分)
(3)Xiu Duan,# Qihao Jin,# Kaifeng Wang,# Yifan Sun, Youhao Wei, Zheng Wang, Jiang-Kai Qiu,* Kai Guo,* Xiaoguang Bao,* and Xinxin Wu*, Copper-Catalyzed Site-Selective C(sp2)−H Alkynylation of Allenes, ACS Catalysis, 2024, 14, 13219−13226.(共同一作,负责理论计算部分)
(4)Kaifeng Wang, Xiaoguang Bao*, Mechanistic Understanding of the Dual Gold and Photoredox-Catalyzed Thiosulfonylation of Alkynes and Enynes: A DFT Study, Organic Chemistry Frontiers, 2023, 10, 2798–2807.
(5)Kaifeng Wang, Qiao Wu, Siwei Bi*, Lingjun Liu, Guang Chen, Yulin Li, Tony D. James*, Yuxia Liu*, Theoretical Evaluation of the Carbene-Based Site-Selectivity in Gold(III)-Catalyzed Annulations of Alkynes with Anthranils, Chemical Communications, 2021, 57, 1494–1497.
(6)Kaifeng Wang, Xiaoguang Bao*, Computational Understanding of Dual Gold and Photoredox Catalyzed Regioselective Thiosulfonylation of Alkenes, The Journal of Organic Chemistry, 2023, 88, 1107−1112.
(7)Kaifeng Wang, Yuxia Liu*, Qiao Wu, Lingjun Liu, Yulin Li, Tony D. James, Guang Chen, Siwei Bi*, Mechanistic Insights into the Origin of Substituent-Directed Product Z–E Selectivity for Gold-Catalyzed [4+1]-Annulations of 1,4-Diyn-3-Ols with Isoxazoles: A DFT Study, Molecular Catalysis, 2020, 480, 110647–110656.
(8)Kaifeng Wang, Qiao Wu, Yuxia Liu*, Lingjun Liu, Guang Chen, Yulin Li, Siwei Bi*, Theoretical Insights into Ester-Directed Reactions between Propiolates with 1,2-Benzisoxazoles by Au(I) Catalyst: [4 + 2]-Annulation versus Michael-Type Products, Organometallics, 2020, 39, 4061–4068.
(9)Yuxia Liu*, Kaifeng Wang, Baoping Ling, Guang Chen, Yulin Li, Lingjun Liu*, Siwei Bi*, Theoretical Elucidation of the Multi-Functional Synthetic Methodology for Switchable Ni(0)-Catalyzed C–H Allylations, Alkenylations and Dienylations with Allenes, Catalysis Science & Technology, 2020, 10, 4219–4228.
(10)Pengcheng Lian, Kaifeng Wang, Hang Liu, Ruyi Li, Minggang Li, Xiaoguang Bao,* and Xiaobing Wan*,Reacting Molecular Oxygen with Butanone under Visible Light Irradiation: A General Aerobic Oxidation of Alkenes, Sulfides,Phosphines, and Silanes, Organic. Letters., 2023, 25, 7984−7989. (负责理论计算部分)
(11)Zhanqun Liang, Kaifeng Wang, Qing Sun, Yuzhu Peng, Xiaoguang Bao*, Iron-Catalyzed Dual Decarboxylative Coupling of A-Amino Acids and Dioxazolones Under Visible-Light to Access Amide Derivatives, Chemical Communications, 2023, 59, 752–755. (负责理论计算部分)
(12)Yuzhu Peng, Yujing Wang, Kaifeng Wang, Qing Sun, and Xiaoguang Bao*, Visible-Light Photocatalyzed C3−H Alkylation of 2H‑Indazoles/Indoles with Sulfoxonium Ylides via Diversified Mechanistic Pathways, ACS Catalysis, 2024, 14, 1193−1204.（负责理论计算部分)
(13)Xiao Wan, Jiaxin Lin, Junjie Bai, Jingjing Li, Kaifeng Wang, Zhiyu Cao, Minggang Li, Xiaoguang Bao * and Xiaobing Wan*，Interception of RCONCl2: Late-Stage Hydrolysis and Esterification of Primary Amides，Org. Chem. Front, 2024, 11, 183–193。(负责理论计算部分)