Our research interests lie in the modeling of homogeneous and enzymatic redox catalysis using quantum chemical methods.
Most cited publications:
(Updated 16th Apr. 2024)
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.
[486 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.
[223 citations]
3. 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.
[117 citations]
4. 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.
[91 citations]
5. 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.
[85 citations]
6. 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.
[69 citations]
7. Genping Huang, Marcin Kalek, Rong-Zhen Liao, Fahmi Himo*
Mechanism, Reactivity, and Selectivity of Iridium-Catalyzed C(sp3)-H Borylation
Chem. Sci. 2015, 6, 1735-1746.
[65 citations]
8. 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.
[64 citations]
9. Rong-Zhen Liao*, Xi-Chen Li, Per E. M. Siegbahn
Reaction Mechanism of Water Oxidation Catalyzed by Iron-TAML Complex, A DFT Study
Eur. J. Inorg. Chem. 2014, 728-741.
[61 citations]
10. Rong-Zhen Liao*, Per E. M. Siegbahn*
Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis
ChemSusChem 2017, 10, 4236-4263.
[61 citations]
11. 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.
[62 citations]
Theoretical collaborators:
Prof. Per E. M. Siegbahn Stockholm Univ., Sweden (34 publications together)
Prof. Fahmi Himo Stockholm Univ., Sweden (19 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 (1 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. (6 publications together)
Prof. Li-Zhu Wu Tech. Inst. of Phys. and Chem., CAS (5 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. (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)