主要从事化学反应机理、分子结构与活性、催化剂分子设计等方面的理论研究工作。

1.       Weiyi Li,* Cai-Qin Li, Geng Leng, Ying-Kun Yan, Yueyue Ma, Ziyan Xu, and Lingsong Yang, Theoretical Investigation on Dialumenes toward Dihydrogen Activation: Mechanism and Ligand Effect, J. Phys. Chem. A2024, 128, 3273−3284.

2.       Weiyi Li*, Cai-Qin Li, and Geng Leng, Steric and dispersion effect of chiral diphosphine ligand on copper-catalyzed enantioselective incorporation of CO₂ with styrene: A computational study, New J. Chem., 2023, 47, 14856–14867.

3.       Cai-Qin Li*, Geng Leng and Weiyi Li*,Hydroboration of carbon dioxide withpinacolborane catalyzed by various aluminum hydrides: a comparative mechanistic study, Catal. Sci. Technol., 2022, 12,6129–6141.

4.       He Meng, Shiming Bai, Yu Qiao, Ting He*, Weiyi Li* and Jialin Ming, Rhodium-Catalyzed Three-Component Reaction of Alkynes, Arylzinc Chlorides, and Iodomethanes Producing Trisubstituted/Tetrasubstituted Alkenes with/without 1,4-Migration, Org. Lett. 2022, 24, 5480–5485.

5.       Weiyi Li*, Cai-Qin Li, Xiaoyan Zhang, Chuanxi Xia and Geng Leng, Theoretical insight into dihydrogen activation with β-diketiminato ligand supported Group 13 and 14 elements: mechanism and activity difference, New J. Chem., 2021, 45, 14789–14796.

6.       Weiyi Li*, Liqiong Chen, Zhenyi Lin, Shanyou Man, Xi Qin, Yajing Lyu, Caiqin Li  and Geng Leng, Theoretical characterization of catalytically active species in reductive hydroxymethylation of styrene with CO₂ over a bisphosphine-ligated copper complex, Inorg. Chem., 2020, 59, 9667–9682。

7.       Weiyi Li*, Geng Leng, Caiqin Li and Yajing Lyu, A DFT study on mechanisms of CO₂ coupling with propargylic alcohols using alkali carbonates, Int. J. Quantum Chem., 2020, 120, e26150.

8.       Weiyi Li*, Caiqin Li and Yajing Lyu, A Computational Mechanistic Insight into H₂ Activation and CO₂ Reduction over β-Diketiminato-Ligated Group 13 Metal Complexes, J. Catal., 2019, 373, 1–12。

9.       Weiyi Li*, Caiqin Li and Yajing Lyu, Lactamization of sp² C−H bonds with CO₂ under transition-metal-free and redox-neutral conditions: a computational mechanistic study, Org. Chem. Front., 2018, 5, 2189–2201.

10.   Weiyi Li*, Yajing Lyu, Huifang Zhang, Maoqin Zhu and Hanping Tang, A theoretical study on the unusual square-planar structure of bis(imino)pyridine-ligated Group 13 complexes, Dalton Trans., 2017, 46, 106–115.

11.   Weiyi Li, Chan Kyung Kim*, Theoretical investigations on the methylation of N−H bond using CO₂ and hydrosilane catalyzed by Zinc^II complexes: Mechanism and ligand effect, J. CO₂ Util., 2017, 20, 178–189.

12.   Weiyi Li, and Chan Kyung Kim*, A theoretical study on the mechanism of methylation of N-methylaniline with CO₂ and silyl hydrides, B Korean. Chem. Soc., 2017, 38, 12–18.

13.   Weiyi Li*, Na Yang, Yajing Lyu, A mechanistic study on guanidine-catalyzed chemical fixation of CO₂ with 2-aminobenzonitrile to quinazoline-2,4(1H,3H)-dione, Org. Chem. Front., 2016, 3, 823–835.

14.   Weiyi Li*, Na Yang, Yajing Lyu, Theoretical insights into the catalytic mechanism of N‑heterocyclic olefins in carboxylative cyclization of propargyl alcohol with CO₂, J. Org. Chem., 2016, 3, 5303–5313.

15.   Weiyi Li*, Dongfeng Huang and Yajing Lyu, A comparative computational study of N-heterocyclic olefin and N-heterocyclic carbene mediated carboxylative cyclization of propargyl alcohols with CO₂, Org. Biomol. Chem., 2016, 14, 10875–10885.

16.   Weiyi Li*, Na Yang, Yajing Lv, Theoretical study of the BINOL–zinc complex catalyzed asymmetric inverse-electron-demand imino Diels–Alder reaction: mechanism and stereochemistry, RSC Adv., 2015, 5, 93318–93330.

17.   Weiyi Li*, Dongfeng Huang, Yajing Lv, Theoretical investigations on the mechanism of dual 1,3-Dipolar cycloaddition of CO₂ with isocyanides and alkynes, J. Org. Chem., 2014, 79, 10811–10819.

18.   Weiyi Li*, Dongfeng Huang, Yajing Lv, Mechanism of N-heterocyclic carbene-catalyzed chemical fixation of CO₂ with aziridines: a theoretical study, RSC Adv., 2014, 4, 17236–17244.

19.   Weiyi Li*, Dongfeng Huang*, Yajing Lv, Theoretical study on the mechanism and stereochemistry of the cinchona-thiourea organocatalytic hydrophosphonylation of an α-ketoester, Org. Biomol. Chem., 2013, 11, 7497–7506.

20.   Weiyi Li, Zhishan Su and Changwei Hu*, Mechanism of allylation of ketone with allylboronates as catalyzed by zinc compounds: a DFT study, Chem. Eur. J., 2013, 19, 124–135.

21.   Weiyi Li, Song Qin, Zhishan Su, Changwei Hu*, Xiaoming Feng*, Theoretical study on the mechanism and stereochemistry of salicylaldehyde-Al(III)-catalyzed hydrophosphonylation of benzaldehyde, Comput. Theor. Chem., 2012, 989, 44–50.

22.   Weiyi Li, Song Qin, Zhishan Su, Huaqing Yang, Changwei Hu*, Theoretical study on the mechanism of Al(salalen)-catalyzed hydrophosphonylation of aldehydes, Organometallics, 2011, 30, 2095–2104.

主要承担本科《物理化学》，《物理化学实验》，《普通化学》，《工程化学》等课程的教学工作。