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- Wen-Hao Deng, You Lu*, Rong-Zhen Liao* Revealing the Mechanism of Isethionate Sulfite-Lyase by QM/MM Calculations J. Chem. Inf. Model. 2021, 61, 5871-5882..
- Qi-Fa Chen, Ze-Yu Cheng, Rong-Zhen Liao*, Ming-Tian Zhang* A 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..
- Xu-Zhe Wang, Shu-Lin Meng, Jia-Yi Chen, Hai-Xu Wang, Yang Wang, Shuai Zhou, Xu-Bing Li, Rong-Zhen Liao*, Chen-Ho Tung, Li-Zhu Wu* Mechanistic Insights Into Iron(II) Bis(pyridyl)amine-Bipyridine Skeleton for Selective CO2 Photoreduction Angew. Chem. Int. Ed. 2021, 60, 26072–26079..
- Xiaofei Xie, Hong Pan, Tai-Ping Zhou, Man-Yi Han, Lei Wang*, Xiao Geng, Yongmin Ma, Rong-Zhen Liao*, Zhi-Ming Wang, Jianguo Yang Pinhua Li* ortho-Ethynyl group assisted regioselective and diastereoselective [2 + 2] cross-photocycloaddition of alkenes under photocatalyst-, additive-, and solvent-free conditions Org. Chem. Front. 2021, 8, 5872–5887..
- Ying-Ying Li, Evert-Jan Meijer*, Rong-Zhen Liao* Elucidating the Role of Aqueous Solvent in an Iron-Based Water Oxidation System by DFT-based Molecular Dynamics Simulations ChemCatChem 2021, 13, 4251-4259..
- Xiang Wan, Man Li*, Rong-Zhen Liao* Ligand assisted hydride transfer: a pivotal step for CO2 hydroboration catalyzed by a mononuclear Mn(I) PNP complex Chem. Asian J. 2021, 16, 2529–2537..
- Hong-Tao Zhang, Xiao-Jun Su, Fei Xie, Rong-Zhen Liao* and Mingtian Zhang* Iron Catalyzed Water Oxidation: O‐O Bond Formation via Intramolecular Two Oxo Interaction Angew. Chem. Int. Ed. 2021, 60, 12467–12474..
- Rong-Zhen Liao* Jing-Xuan Zhang, Zhenyang Lin and Per E. M. Siegbahn Antiferromagnetically Coupled [Fe8S9] Cluster Catalyzed Acetylene Reduction in a Nitrogenase-like Enzyme DCCPCh: Insights from QM/MM Calculations J. Catal. 2021, 398, 67-75..
- Ziyang Zhang#, Yingtao Luo#, Huawen Peng, Yu Chen*, Rong-Zhen Liao*, and Qiang Zhao* Deep spatial representation learning of polyamide nanofiltration membranes J. Mem. Sci. 2021, 620, 118910..
- Tai-Ping Zhou, Fangrui Zhong*, Yuzhou Wu and Rong-Zhen Liao* Regioselectivity and stereoselectivity of intramolecular [2 + 2] photocycloaddition catalyzed by chiral thioxanthone: a quantum chemical study Org. Biomol. Chem. 2021, 19, 1532-1540..
