Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase von Liao, Rong-Zhen, Thiel, Walter

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Ligand‐assisted Hydride Transfer: A Pivotal Step for CO2 Hydroboration Catalyzed by a Mononuclear Mn(I) PNP Complex von Wan, Xiang, Li, Man, Liao, Rong‐Zhen

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Water Oxidation Catalyzed by a Bioinspired Tetranuclear Manganese Complex: Mechanistic Study and Prediction von Li, Man, Liao, Rong‐Zhen

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Electrocatalytic Water Oxidation by a Dinuclear Copper Complex in a Neutral Aqueous Solution von Su, Xiao-Jun, Gao, Meng, Jiao, Lei, Liao, Rong-Zhen, Siegbahn, Per E. M., Cheng, Jin-Pei, Zhang, Ming-Tian

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Exploring the Cooperation of the Redox Non‐Innocent Ligand and Di‐Cobalt Center for the Water Oxidation Reaction Catalyzed by a Binuclear Complex von Li, Ying‐Ying, Liao, Rong‐Zhen

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Controlled partial transfer hydrogenation of quinolines by cobalt-amido cooperative catalysis von Pang, Maofu, Chen, Jia-Yi, Zhang, Shengjie, Liao, Rong-Zhen, Tung, Chen-Ho, Wang, Wenguang

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Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis von Liao, Rong‐Zhen, Siegbahn, Per E. M.

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Iron‐Catalyzed Water Oxidation: O–O Bond Formation via Intramolecular Oxo–Oxo Interaction von Zhang, Hong‐Tao, Su, Xiao‐Jun, Xie, Fei, Liao, Rong‐Zhen, Zhang, Ming‐Tian

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Site‐Selective N‐1 and C‐3 Heteroarylation of Indole with Heteroarylnitriles by Organocatalysis under Visible Light von Zhou, Chao, Gan, Qi‐Chao, Zhou, Tai‐Ping, Lei, Tao, Ye, Chen, He, Xiao‐Jun, Chen, Bin, Lu, Heng, Wan, Qian, Liao, Rong‐Zhen, Tung, Chen‐Ho, Wu, Li‐Zhu

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Quantum Chemical Studies of Mechanisms for Metalloenzymes von Blomberg, Margareta R. A, Borowski, Tomasz, Himo, Fahmi, Liao, Rong-Zhen, Siegbahn, Per E. M

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Mechanistic Insights into the electron‐transfer driven substrate activation by [4Fe‐4S]‐dependent Enzymes von Wei, Wen‐Jie, Liao, Rong‐Zhen

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Nonlinear Optical Switching Driven by the Lone Pair Electron Effect in a Hybrid Compound: (1S, 4S)‐(+)‐2‐Aza‐5‐oxabicyclo[2.2.1] heptane)2[SbCl5] von An, Zhen, Liao, Rong‐Meng, Yao, Hai‐Quan, Cheng, Yan, Zhu, Bing‐Jun, Li, Jian‐Rong, Ye, Heng‐Yun

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Theoretical Study on the Electro-Reduction of Carbon Dioxide to Methanol Catalyzed by Cobalt Phthalocyanine von Shi, Le-Le, Li, Man, You, Bo, Liao, Rong-Zhen

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Sequential C−H Methylation Catalyzed by the B12‐Dependent SAM Enzyme TokK: Comprehensive Theoretical Study of Selectivities von Deng, Wen‐Hao, Liao, Rong‐Zhen

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Enantioselective [2+2]-cycloadditions with triplet photoenzymes von Sun, Ningning, Huang, Jianjian, Qian, Junyi, Zhou, Tai-Ping, Guo, Juan, Tang, Langyu, Zhang, Wentao, Deng, Yaming, Zhao, Weining, Wu, Guojiao, Liao, Rong-Zhen, Chen, Xi, Zhong, Fangrui, Wu, Yuzhou

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Theoretical Study on the Rhodium-Catalyzed Electrochemical C–H Phosphorylation: Insights into the Effect of Electro-oxidation on the Reaction Mechanism von Bai, Die, Li, Man, Liao, Rong-Zhen

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Mechanistic Insights Into Iron(II) Bis(pyridyl)amine‐Bipyridine Skeleton for Selective CO2 Photoreduction von Wang, Xu‐Zhe, Meng, Shu‐Lin, Chen, Jia‐Yi, Wang, Hai‐Xu, Wang, Yang, Zhou, Shuai, Li, Xu‐Bing, Liao, Rong‐Zhen, Tung, Chen‐Ho, Wu, Li‐Zhu

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Capturing the Role of Phosphate in the Ni‐PY5 Catalyzed Water Oxidation von Pan, Hui, Duan, Lele, Liao, Rong‐Zhen

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Mechanistic Insights into the Synergistic Effect of Palladium(0) and Copper(I) on the Selective Transformation of Isocyanate to Indole von Ding, Cai‐Yun, Li, Man, Liao, Rong‐Zhen

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H/F Substitution Induced Large Increase of Tc in a 3D Hybrid Rare‐Earth Double Perovskite Multifunctional Compound von Xu, Qi, Ye, Le, Liao, Rong‐Meng, An, Zhen, Wang, Chang‐Feng, Miao, Le‐Ping, Shi, Chao, Ye, Heng‐Yun, Zhang, Yi

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