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- Rong-Zhen Liao*, Per E. M. Siegbahn* Energetics for the Mechanism of Nickel-Containing Carbon Monoxide Dehydrogenase. Inorg. Chem. 2019, 58, 7931-7938..
- Jianguo Liu, Jia-Yi Chen, Mengjing Jia, Bangrong Ming, Jiong Jia, Rong-Zhen Liao*, Chen-Ho Tung, Wenguang Wang*。 Ni–O Cooperation versus Nickel(II) Hydride in Catalytic Hydroboration of N-Heteroarenes. ACS Catal. 2019, 9, 3849-3857..
- Ying-Ying Li, Carolina Gimbert, Antoni Llobet, Per E. M. Siegbahn, Rong-Zhen Liao*. Quantum Chemical Study of the Mechanism of Water Oxidation Catalyzed by a Heterotrinuclear Ru2Mn Complex . ChemSusChem 2019, 12, 1101-1110..
- Wen-Jie Wei, Per E. M. Siegbahn, Rong-Zhen Liao*. Mechanism of the Dinuclear Iron Enzyme p-Aminobenzoate N-oxygenase from Density Functional Calculations. ChemCatChem 2019, 11, 601-613..
- Wen-Jie Wei, Hui-Xia Qian, Wen-Juan Wang, Rong-Zhen Liao*. Computational understanding of the selectivities in metalloenzymes. Front. Chem. 2018, 6, 638..
- Rong-Zhen Liao*, Shigeyuki Masaoka, Per E. M. Siegbahn. Metal oxidation states for the O-O bond formation in the water oxidation catalyzed by a pentanuclear Iron complex. ACS Catal. 2018, 8, 11671-11678..
- Cheng-Yi Zhu, Ya-Qiong Zhang, Rong-Zhen Liao*, Wu Xia,a Jun-Chao Hu,a Jin Wu, Hongfang Liu a and Feng Wang*. Photocatalytic reduction of CO2 to CO and formate by a novel Co(II) catalyst containing a cis-oxygen atom: photocatalysis and DFT calculations. Dalton Trans. 2018, 47, 13142-13150..
- Markus D. Kärkäs*, Ying-Ying Li, Per E. M. Siegbahn, Rong-Zhen Liao*, Björn Åkermark*. Metal−Ligand Cooperation in Single-Site Ruthenium Water Oxidation Catalysts: A Combined Experimental and Quantum Chemical Approach. Inorg. Chem., 2018, 57, 10881-10895..
- Hui-Xia Qian and Rong-Zhen Liao*. QM/MM Study of Tungsten-Dependent Benzoyl-Coenzyme A Reductase: Rationalization of Regioselectivity and Predication of W vs Mo Selectivity. Inorg. Chem., 2018, 57, 10667-10678..
- Xiao-Jun Su, Chu Zheng, Qin-Qin Hu, Hao-Yi Du, Rong-Zhen Liao*, Ming-Tian Zhang*. Bimetallic cooperative effect on O-O bond formation: copper polypyridyl complexes as water oxidation catalyst. Dalton Trans. 2018, 47, 8670-8675..
