Our research interests lie in modeling homogeneous and enzymatic redox catalysis using quantum chemical methods.
Most cited publications:
(Updated 16th Dec. 2025)
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.
[527 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.
[242 citations]
3. 135. 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
[159 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.
[122 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.
[99 citations]
6. 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.
[89 citations]
7. 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.
[83 citations]
8. 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.
[73 citations]
9. Rong-Zhen Liao*, Per E. M. Siegbahn*
Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis
ChemSusChem 2017, 10, 4236-4263.
[73 citations]
10. Rong-Zhen Liao, Jian-Guo Yu, Fahmi Himo*
Quantum Chemical Modeling of Enzymatic Reactions: The Case of Decarboxylation
J. Chem. Theory Comput. 2011, 7, 1494-1501.
[67 citations]
11. Wael A. A. Arafa, Markus D. Kärkäs, Bao-Lin Lee, Torbjörn Åkermark, Rong-Zhen Liao, Hans-Martin Berends, Johannes Messinger, Per E. M. Siegbahn, Björn Åkermark*
Dinuclear manganese complexes for water oxidation: evaluation of electronic effects and catalytic activity
Phys. Chem. Chem. Phys. 2014, 16, 11950-11964.
[66 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 publication 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. (10 publications together)
Prof. Fang-Rui Zhong HUST (7 publications together)
Prof. Ming-Tian Zhang Tsinghua Univ. (7 publications together)
Prof. Li-Zhu Wu Tech. Inst. of Phys. and Chem. CAS (6 publications together)
Pro. Shengfa Ye Dalian Inst. Chem. Phys. CAS（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. Yong-Gui Zhou Dalian Inst. Chem. Phys. CAS (3 publications together)
Prof. You-Wei Xie HUST (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)