课题组开展计算有机化学研究，以量化计算为主要手段研究均相有机反应机理，包括确定优势反应机理、
发现新反应机理、阐明反应条件影响反应速率/选择性的规律、建立新化学理论、指导新反应开发等。近期研
究侧重过渡金属、光、有机小分子催化的有氧氧化反应机理和基于机器学习的反应预测模型构建。
——ACS Catal. 2023, 13, 3815-3829
Computation Study on Copper-Catalyzed Aerobic Intramolecular Aminooxygenative C=C Bond Cleavage to Imides: Different Roles of Mono-
nuclear and Dinuclear Copper Complexes
Mechanism of Cu-Catalyzed Aerobic C(CO)-CH3 Bond Cleavage: A Combined Computational and Experimental Study
Mechanism of Vanadium-Catalyzed Selective C-O and C-C cleavage of Lignin Model Compound
Mechanism of Vanadium-Catalyzed Selective C-O and C-C cleavage of Lignin Model Compound
——ACS Catal. 2019, 9, 1066-1080
——ACS Catal. 2016, 6, 4399-4410
——ACS Catal. 2015, 5, 1414-1423