LIAO Rongzhen

Professor of Chemistry

Email: rongzhen@hust.edu.cn

Academic Areas: Computational catalysis

Liao Rong-Zhen is a professor at the school of chemistry and chemical engineering, Huazhong University of Science and Technology. His research interests focus on the modeling of enzyme catalysis and artificial photosynthesis using quantum chemical methods, mainly density functional theory (DFT). Using DFT, it is today possible to handle systems containing more than 200 atoms quite accurately and routinely. Large number of enzymes has been modeled and various selectivities can be explained. These include: α-Amino Transferase, Dihydroorotase, AHL Lactonase, Inorganic Pyrophosphatase, RNase Z, Human Renal Dipeptidase, Phospholipase C, Nuclease P1, Mycolic Acid Cyclopropane Synthase, Formaldehyde Ferredoxin Oxidoreductase, Acetylene Hydratase, Phosphoserine Phosphatase, Benzoyl-CoA epoxidase, Aldoxime Dehydratase, Fosfomycin Resistance Protein.

Academic Degrees


Ph.D. in Theoretical Chemistry, Beijing Normal University, China


Ph.D. in Organic Chemistry, Stockholm University, Sweden


B.Sc. in Chemistry, Beijing Normal University, Beijing, P.R. China

Professional Experience


Professor at Huazhong University of Science and Technology, China


Postdoctoral fellow at Stockholm University, Sweden


Postdoctoral fellow at Max-Planck-Institut für Kohlenforschung, Mülheim, Germany

Courses Taught

Awards and Honors

Selected Projects Funded

Selected Publications

[1]Rong-Zhen Liao*, Per E. M. Siegbahn*, Mechanism and Selectivity of the Dinuclear Iron Benzoyl-Coenzyme A Epoxidase BoxB. Chem. Sci. 2015, 6, 2754-2764.

[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, 10.1002/anie.201411625.

[3]Genping Huang, Marcin Kalek, Rong-Zhen Liao, and Fahmi Himo. Mechanism, Reactivity, and Selectivity of Iridium-Catalyzed C(sp3)-H Borylation. Chem. Sci. 2015, 6, 1735-1746.

[4]Rong-Zhen Liao*, Markus D. Kärkäs, Bao-Lin Lee, Björn Åkermark, Per E. M. Siegbahn*, Photosystem II Like Water Oxidation Mechanism in a Bioinspired Tetranuclear Manganese Complex. Inorg. Chem. 2015, 5, 342-351.

[5]Rong-Zhen Liao*, Per E. M. Siegbahn*, Which oxidation state leads to O-O bond formation in Cp*Ir(bpy)Cl catalyzed water oxidation, Ir(V), Ir(VI), or Ir(VII)? ACS Catal. 2014, 4, 3937-3949.

[6]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.

[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.

[8]Rong-Zhen Liao, Fahmi Himo, Theoretical Study of the Chemoselectivity of Tungsten-Dependent Acetylene Hydratase.ACS Catal. 2011, 1, 937-944.

[9]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.

[10]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.

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