Aluminum alkoxy-catalyzed biomass conversion of glucose to 5-hydroxymethylfurfural: Mechanistic study of the cooperative bifunctional catalysis. - Qing Wang; Mingxing Fu; Xiaojun Li; Runfeng Huang; Rainer E. Glaser; Lili Zhao 005 (J. Comput. Chem., 2019)

Computational Insights into the Catalytic Mechanism of Bacterial Carboxylic Acid Reductase. - Ge Qu; Mingxing Fu; Lili Zhao 005; Beibei Liu; Pi Liu; Wenchao Fan; Jun-An Ma; Zhoutong Sun (J. Chem. Inf. Model., 2019)

Mechanistic Study of Unprecedented Highly Regioselective Hydrocyanation of Terminal Alkynes: Insight into the Origins of the Regioselectivity and Ligand Effects. - Dandan Jiang; Mingxing Fu; Yajun Zhang; Qianqian Li; Kai Guo; Yanhui Yang; Lili Zhao 005 (J. Comput. Chem., 2020)

Mechanistic study of cobalt(I)-catalyzed asymmetric coupling of ethylene and enynes to functionalized cyclobutanes. - Runfeng Huang; Jiali Cai; Lei Yao; Yuna Bai; Kai Guo; Lili Zhao 005 (J. Comput. Chem., 2022)

Computationally rational design of metal-involving halogen bonds with π-covalency: Structures and bonding analysis. - Congcong Zhang; Han Bai; Junyuan Hu; Kai Guo; Lili Zhao 005 (J. Comput. Chem., 2023)

Mechanistic study of the Ni-catalyzed hydroalkylation of 1,3-dienes: The origins of regio- and enantioselectivities and a further rational design. - Yuna Bai; Anmei Xian; Xing Yang; Ming Zhou; Xuefei Zhao; Lili Zhao 005 (J. Comput. Chem., 2024)

A computational mechanistic study on the formation of aryl sulfonyl fluorides via Bi(III) redox-neutral catalysis and further rational design. - Zhaoyin Zhang; Qin Ma; Xing Yang; Shuqi Zhang; Kai Guo; Lili Zhao 005 (J. Comput. Chem., 2024)