Our research focuses on modeling homogeneous and enzymatic redox catalysis using quantum chemical methods.
Most cited publications:
(Updated 9th Sep. 2026)
1. Margareta R. A. Blomberg, Tomasz Borowski, Fahmi Himo, Rong-Zhen Liao, Per E. M. Siegbahn*
Quantum Chemical Studies of Mechanisms for Metalloenzymes
Chem. Rev. 2014, 114, 3601-3658.
[549 citations]
2. Xiao-Jun Su, Meng Gao, Lei Jiao, Rong-Zhen Liao*, Per E. M. Siegbahn, Jin-Pei Cheng, Ming-Tian Zhang*
Electrocatalytic Water Oxidation by a Dinuclear Copper Complex in a Neutral Aqueous Solution
Angew. Chem. Int. Ed. 2015, 54, 4909-4914.
[255 citations]
3. Ningning Sun, Jianjian Huang, Junyi Qian, Taiping Zhou, Juan Guo, Langyu Tang, Wentao Zhang, Yaming Deng, Weining Zhao, Guojiao Wu, Rongzhen Liao, Xi Chen*, Fangrui Zhong*, Yuzhou Wu*
Enantioselective [2+2]-cycloadditions with triplet photoenzymes
Nature 2022, 611, 715-720
[219 citations]
4. Rong-Zhen Liao, Walter Thiel*
Convergence in the QM-only and QM/MM Modeling of Enzymatic Reactions: a Case Study for Acetylene Hydratase
J. Comput. Chem. 2013, 34, 2389-2397.
[127 citations]
5. Rong-Zhen Liao, Jian-Guo Yu, Fahmi Himo*
Mechanism of Tungsten-dependent Acetylene Hydratase from Quantum Chemical Calculations.
Proc. Natl. Acda. Sci. U.S.A. 2010, 107, 22523-22527.
[101 citations]
6. Qi-Fa Chen, Ze-Yu Cheng, Rong-Zhen Liao*, Ming-Tian Zhang*
Bioinspired Trinuclear Copper Catalyst for Water Oxidation with a Turnover Frequency up to 20,000 s−1
J. Am. Chem. Soc. 2021, 143, 19761-19768.
[98 citations]
7. Rong-Zhen Liao, Walter Thiel*
Comparison of QM-only and QM/MM Models for the Mechanism of Tungsten-dependent Acetylene Hydratase
J. Chem. Theory Comput. 2012, 8, 3793-3803.
[90 citations]
8. Maofu Pang, Jia-Yi Chen, Shengjie Zhang, Rong-Zhen Liao*, Chen-Ho Tung, Wenguang Wang*
Controlled partial transfer hydrogenation of quinolines by cobalt-amido cooperative catalysis
Nat. Commun. 2020, 11, 1249.
[84 citations]
9. Rong-Zhen Liao*, Per E. M. Siegbahn*
Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis
ChemSusChem 2017, 10, 4236-4263.
[78 citations]
10. Ming Yi, Cher Hon Lau, Shu Xiong, Wenjie Wei, Rong-Zhen Liao, Liang Shen, Ang Lu, Yan Wang*
Zwitterion-Ag Complexes That Simultaneously Enhance Biofouling Resistance and Silver Binding Capability of Thin Film Composite Membranes
ACS Appl. Mater. Interfaces 2019, 11, 15698-15708.
[78 citations]
11. Ya-Jing Chen, Wen-Hao Deng, Jia-Dong Guo, Rui-Nan Ci, Chao Zhou, Bin Chen, Xu-Bing Li, Xiao-Ning Guo, Rong-Zhen Liao*, Chen-Ho Tung, Li-Zhu Wu*
Transition Metal-Free, Site-Selective C-F Arylation of Polyfluoroarenes via Electrophotocatalysis
J. Am. Chem. Soc. 2022, 144, 17261−17268.
[75 citations]
Theoretical collaborators:
Prof. Per E. M. Siegbahn Stockholm Univ., Sweden (34 publications together)
Prof. Fahmi Himo Stockholm Univ., Sweden (19 publications together)
Prof. Jian-Guo Yu Beijing Normal Univ. (17 publications together)
Prof. Ruo-Zhuang Liu Beijing Normal Univ. (8 publications together)
Prof. Wei-Hai Fang Beijing Normal Univ. (6 publications together)
Prof. Shi-Lu Chen Beijing Inst. of Tech. (5 publications together)
Prof. Yue-Jie Ai North China Electric Power Univ. (4 publications together)
Prof. Yi Luo Univ. Sci. Tech. China (4 publications together)
Prof. Evert-Jan Meijer Univ. of Amsterdam, Netherlands (2 publications together)
Prof. Zhenyang Lin Hong Kong Univ. Sci. Tech. (1 publication together)
Experimental collaborators:
Prof. Bjorn Akermark Stockholm Univ., Sweden (11 publications together)
Prof. Wenguang Wang Beijing Normal Univ. (14 publications together)
Prof. Fang-Rui Zhong HUST (7 publications together)
Prof. Ming-Tian Zhang Tsinghua Univ. (8 publications together)
Prof. Li-Zhu Wu Tech. Inst. of Phys. and Chem. CAS (7 publications together)
Prof. Yong-Gui Zhou Dalian Inst. Chem. Phys. CAS (8 publications together)
Prof. You-Wei Xie HUST (5 publications together)
Prof. Shengfa Ye Dalian Inst. Chem. Phys. CAS（6 publications together)
Prof. Biao-Biao Zhang Westlake Univ. (4 publications together)
Prof. Mei Wang Dalian Univ. of Tech. (3 publications together)
Prof. Le-Le Duan Southern Univ. Sci. Tech. (3 publications together)
Prof. Yonggui Liao HUST (2 publications together)
Prof. Yan Zhang Tianjin Univ. (2 publications together)
Prof. Chun-Mao He South China Univ. Tech. (1 publication together)
Prof. Lian-Peng Tong Guangzhou Univ. (1 publication together)
Prof. Lei Wang Taizhou Univ. (1 publication together)
Prof. Qi Zhang Fudan Univ. (1 publication together)