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- Ke Ye, Ying-Ying Li, Rong-Zhen Liao*. DFT study of the mechanism of hydrogen evolution catalysed by molecular Ni, Co and Fe catalysts containing a diamine-tripyridine ligand. RSC Adv. 2016, 6, 90035-90045..
- Yuejie Ai*, Shuhua Xia, Rong-Zhen Liao*. Theoretical Studies on the Photochemistry of Pentose Aminooxazoline, a Hypothetical Intermediate Product in the Prebiotic Synthetic Scenario of RNA Nucleotides. J. Phys. Chem. B 2016, 120, 9329-9337..
- Rong-Zhen Liao*, Shi-Lu Chen, Per E. M. Siegbahn. Unraveling the Mechanism and Regioselectivity of the B12-dependent Reductive Dehalogenase PceA. Chem. Eur. J. 2016, 22, 12391-12399..
- Ahmed M Senan, Shuhao Qin, Sicheng Zhang, Chenling Lou, Zhuqi Chen, Rong-Zhen Liao*, and Guochuan Yin*. Non-redox metal ions accelerated olefin isomerization by Palladium(II) catalysts: DFT calculations supporting the experimental data. ACS Catal. 2016, 6, 4144-4148..
- Chao Xu, Ling Yang*, Jian-Guo Yu, Rong-Zhen Liao*. What roles do the residue Asp229 and the coordination variation of calcium play of the reaction mechanism of the diisopropyl-fluorophosphatase? A DFT investigation. Theor. Chem. Acc. 2016, 135, 138..
- Sicheng Zhang, Zhuqi Chen, Shuhao Qin, Chenlin Lou, Ahmed M. Senan, Rong-Zhen Liao*, Guochuan Yin*. Non-redox Metal Ions Promoted Oxidative Coupling of Indoles with Olefins by Palladium(II) Acetate Catalyst Through Dioxygen Activation: Experimental Results with DFT Calculations. Org. Biomol. Chem. 2016, 14, 4146-4157..
- Rong-Zhen Liao*, Markus D. Kärkäs, Tanja M. Laine, Björn Åkermark, Per E. M. Siegbahn*. On the Mechanism of Water Oxidation Catalyzed by a Dinuclear Ruthenium Complex: A Quantum Chemical Study. Catal. Sci. Technol. 2016, 6, 5031-5041..
- Markus D. Kärkäs*, Rong-Zhen Liao*, Tanja M. Laine, Torbjörn Åkermark, Shams R. Karim, Per E. M. Siegbahn, Björn Åkermark*. Molecular Ruthenium Water Oxidation Catalysts Carrying Non-innocent Ligands: Mechanistic Insight through Structure–activity Relationships and Quantum Chemical Calculations. Catal. Sci. Technol. 2016, 6, 1306-1319..
- Rong-Zhen Liao*, Stefano Santoro*, Martin Gotsev, Tommaso Marcelli, Fahmi Himo*. Origins of Stereoselectivity in Peptide-Catalyzed Kinetic Resolution of Alcohols. ACS Catal. 2016, 6, 1165-1171..
- Rong-Zhen Liao*, Per E. M. Siegbahn. Phosphate Hydrolysis by the Fe2−Ca3-Dependent Alkaline Phosphatase PhoX: Mechanistic Insights from DFT calculations. Inorg. Chem. 2015, 54, 11941-11947..
