2024
169. Qin-Qin Hu, Qi-Fa Chen, Hong-Tao Zhang*, Jia-Yi Chen,* Rong-Zhen Liao, Ming-Tian Zhang*
Selective Hydroxylation of Benzene to Phenol via CuII(μ-O•)CuII intermediate by a Nonsymmetric Dicopper Catalyst
Dalton Trans. 2024, in press.
168. Ying-Ying Li*, Aaron Eisses, Evert Jan Meijer*, Si-Xiang Chen, Rong-Zhen Liao*
Unraveling the Role of the Nitrate Ion and Solvent Water on the O-O Bond Formation Step in Fe-TAML Catalyzed Water Oxidation
ChemCatChem 2024, 16, e202401356.
167. Kaiwen Li, Man Li, Shuangfeng Dong, Shuang-Long Li, Zhuqi Chen, Rong-Zhen Liao, and Guochuan Yin*
Factors Affecting the Formation and Transformation of the Intermediates in Pd(II)-Catalyzed Aromatic C–H Activation: A Comprehensive Study with the Pd(II)/LA Platform
J. Org. Chem. 2024, 89, 13540-13555.
166. Wen-Hao Deng, You Lu*, Rong-Zhen Liao*
Computational insights into chemoselectivity of Trans-4-Hydroxy-L-Proline dehydratase HypD
J. Catal. 2024, 439, 115736.
165. Hai-Xu Wang, Han-Zhang Liu, Ya-Qiong Zhang, Shu-Lin Meng, Xu-Zhe Wang, Chen Ye, Xu-Bing Li, Rong-Zhen Liao*, Chen-Ho Tung, Li-Zhu Wu*
Manipulating Iron(II) Carbonyl Intermediate for Efficient Carbon Dioxide Reduction
CCS Chem. 2024, 6, 2971–2981.
164. Wen-Hao Deng, Rong-Zhen Liao*
Cysteine Radical and Glutamate Collaboratively Enable C‒H Bond Activation and C‒N Bond Cleavage in a Glycyl Radical Enzyme HplG
J. Chem. Inf. Model. 2024, 64, 4168-4179. [pdf]
163. Ying-Ying Li*, Rong-Zhen Liao*
Exploring the Cooperation of the Redox Non-innocent Ligand and Di-Cobalt Center for the Water Oxidation Reaction Catalyzed by a Binuclear Complex
ChemSusChem 2024, 17, e202400123. [pdf]
162. Haitao Tian, Cai-Yun Ding, Rong-Zhen Liao, Man Li,*and Conghui Tang*
Cobalt-Catalyzed Acceptorless Dehydrogenation of Primary Amines to Nitriles
J. Am. Chem. Soc. 2024, 146, 11801-11810. [pdf]
161. Rui Sun; Yang Jiang; Hao-Ran Chen; Xuebin Jiang; Yu-Chen Cao; Shengfa Ye*; Rong-Zhen Liao*; Chen-Ho Tung and Wen-Guang Wang*
Bimetallic H2 Addition and Intramolecular Caryl−H Activation Mediated by an Iron-Zinc Hydride
Inorg. Chem. 2024, 63, 6082-6091. [pdf]
160. Li Jiang, Yiqian Yang, Lin Huang, Yan Zhou, Junwei An, Yuchun Zheng, Yiwei Chen, Yanhong Liu, Jianhui Huang, Ee Lui Ang, Suwen Zhao, Huimin Zhao, Rong-Zhen Liao*, Yifeng Wei*, Yan Zhang*
Glycyl radical enzymes catalyzing dehydration of two isomers of N-methyl-4-hydroxyproline
ACS Catal. 2024, 14, 4407-4422.[pdf]
159. Jianjian Huang, Tai-Ping Zhou, Ningning Sun, Huaibin Yu, Xixiang Yu, Rong-Zhen Liao*, Weijun Yao, Guojiao Wu, Fangrui Zhong*
Accessing ladder-shape azetidine-fused indoline pentacycles through intermolecular regiodivergent aza-Paternò-Büchi reactions
Nat. Commun. 2024, 15, 1431.[pdf]
158. Chao Zhou, Zan Liu, Ge Liang, Ya-Qiong Zhang, Tao Lei, Bin Chen, Rong-Zhen Liao, Chen-Ho Tung, and Li-Zhu Wu*
Regioselective Diels−Alder Reactions of Anthracenes with Olefins via Visible Light Photocatalysis in Homogeneous Solution
Org. Lett. 2024, 26, 1116−1121. [pdf]
157. Wen-Jie Wei*, Rong-Zhen Liao*
Mechanistic Insights into the electron-transfer driven substrate activation by [4Fe-4S]-dependent Enzymes
ChemCatChem, 2024, 16, e202301712. [pdf] (Review)
156. Qi-Fa Chen, Ke-Lin Xian, Hong-Tao Zhang*, Xiao-Jun Su, Rong-Zhen Liao*, and Ming-Tian Zhang*
Pivotal Role of Geometry Regulation on O−O Bond Formation Mechanism of Bimetallic Water Oxidation Catalysts
Angew. Chem. Int. Ed. 2024, 64, e202317514. [pdf]
155. Yang Zhao, Xiang Li, Wen-Hao Deng, Bo Wu*, Rong-Zhen Liao*, Yong-Gui Zhou*
Dearomatization of [2.2]Paracyclophane-Derived Cyclic N-sulfonylimines through Cyclopropanation with Sulfur Ylides
J. Org. Chem. 2024, 89, 321-329. [pdf]
154. Ke-Lin Xian, Qi Zhang, Rong-Zhen Liao*
Theoretical Study on the Mechanism of Tryptophan Methylation Catalyzed by the Cobalamin-dependent Radical Enzyme TsrM
J. Catal. 2024, 429, 115280.[pdf]
153. Ya-Qiong Zhang, Yu Zhang, Guoping Zeng, Rong-Zhen Liao, and Man Li*
Mechanism of Photocatalytic CO2 Reduction to HCOOH by a Robust Multifunctional Iridium Complex
Dalton Trans. 2024, 53, 684-698.[pdf]
152. Lei Sun, Han Wang, Die Bai, Chang-Bin Yu, Bo, Wu, Rong-Zhen Liao* and Yong-Gui Zhou*
Asymmetric Auto-Tandem Palladium Catalysis for α,β-Unsaturated Lactones: Merging Olefin and Ester Hydrogenation
CCS Chem. 2024, 6, 1987–1999.[pdf]
2023
151. Yongxian Li, Jia-Yi Chen, Xinchao Zhang, Zhiqiang Peng, Qiyi Miao, Wang Chen, Fei Xie, Rong-Zhen Liao*, Shengfa Ye*, Chen-Ho Tung, Wenguang Wang*
Electrocatalytic Interconversions of CO2 and Formate on a Versatile Iron-Thiolate Platform
J. Am. Chem. Soc. 2023, 145, 26915-26924.[pdf]
150. Wen-Hao Deng, Tai-Ping Zhou, Rong-Zhen Liao*
Computational exploration of enzyme promiscuity: mechanisms of O2 and NO reduction activities of the Desulfovibrio gigas flavodiiron protein
ACS Catal. 2023, 13, 16318-16336. [pdf]
149. Yu-Qing Bai, Xin-Wei Wang, Bo Wu*, Xiao-Qing Wang, Rong-Zheng Liao, Man Li*, and Yong-Gui Zhou*
Design and Synthesis of Planar-Chiral Oxazole–Pyridine N,N-Ligands: Application in Palladium-Catalyzed Asymmetric Acetoxylative Cyclization
ACS Catal. 2023, 13, 9829-9838.[pdf]
148. Die Bai, Man Li*, Rong-Zhen Liao*
Theoretical Study on the Rhodium-Catalyzed Electrochemical C–H Phosphorylation: Insights into the Effect of Electro-oxidation on the Reaction Mechanism
ACS Catal. 2023, 13, 9352−9365.[pdf]
147. Jia-Yi Chen, Man Li*, Rong-Zhen Liao*
Mechanistic Insights into Photochemical CO2 Reduction to CH4 by a Molecular Iron-Porphyrin Catalyst
Inorg. Chem. 2023, 62, 9400-9417.[pdf]
146. Hongmei Liu, Qing Huang, Rong-Zhen Liao, Man Li*, Youwei Xie*
Ring-closing C–O/C–O metathesis of ethers with primary aliphatic alcohols
Nat. Commun. 2023, 14, 1833.[pdf]
145. Yu-Chen Cao, Rong-Zhen Liao*
QM calculations revealed that outer-sphere electron transfer boosted O-O bond cleavage in the multiheme-dependent cytochrome bd oxygen reductase
Inorg. Chem. 2023, 62, 4066-4075.[pdf]
144. Huan Guo, Ningning Sun, Juan Guo, Tai-Ping Zhou, LangyuTang, Wentao Zhang, Yaming Deng, Rong-Zhen Liao, Yuzhou Wu, Guojiao Wu, and Fangrui Zhong*
Expanding Promiscuity of a Copper-Dependent Oxidase for the Enantioselective Cross-Coupling of Indoles
Angew. Chem. Int. Ed. 2023, e202219034.[pdf]
143. Cai-Yun Ding, Man Li*, Rong-Zhen Liao*
Mechanistic Insights into the Synergistic Effect of Palladium(0) and Copper(I) on the Selective Transformation of Isocyanate to Indole
Chem. Asian J. 2023, 18, e202201259.[pdf]
142. Yu-Chen Cao, Le-Le Shi, Man Li*, Bo You, and Rong-Zhen Liao*
Deciphering the selectivity of the electrochemical CO2 reduction to CO by cobalt porphyrin catalyst in neutral aqueous solution: Insights from DFT calculations
ChemistryOpen 2023, 12, e2022002.[pdf]
141. Wen-Jie Wei*, Rong-Zhen Liao*
QM/MM study of the [4Fe-4S]-dependent (R)-2-hydroxyisocaproyl-CoA dehydratase: Dehydration via a redox pathway with an α-carbonyl radical intermediate
J. Catal. 2023, 421, 419-430.[pdf]
140. Qi-Fa Chen, Yao Xiao, Rong-Zhen Liao*, Ming-Tian Zhang*
Trinuclear Nickel Catalyst (TNC-Ni) for Water Oxidation: Intramolecular Proton-Coupled Electron Transfer Triggered Trimetallic Cooperative O-O Bond Formation
CCS Chem. 2023, 5, 245–256.[pdf]
139. Wen-Hao Deng, Rong-Zhen Liao*
Sequential C–H methylation Catalyzed by the B12-dependent SAM Enzyme TokK: Comprehensive Theoretical Study of Selectivities
Chem. Eur. J. 2023, 29, e202202995.[pdf]
138. Jingwen Xue, Rong-Zhen Liao, Jinjin Li, Yu-Chen Cao, Ya-Qiong Zhang*
The capture of carbonyl sulfide by N-methyldiethanolamine: A systematic density functional theory investigation
J. Chin. Chem. Soc. 2023, 70, 528-538.[pdf]
2022
137. Shunzhi Huang, Wen-Hao Deng, Rong-Zhen Liao*, Chunmao He*
Repurposing the Nitric Oxide Transport Hemoprotein—Nitrophorin 2 for Olefin Cyclopropanation
ACS Catal. 2022, 12, 13725-13731.[pdf]
136. Le-Le Shi, Man Li*, Bo You, Rong-Zhen Liao*
Theoretical study on electrocatalytic reduction of carbon dioxide to methanol by cobalt phthalocyanine
Inorg. Chem. 2022, 61, 16549-16564.[pdf]
135. Ningning Sun, Jianjian Huang, Junyi Qian, Taiping Zhou, Juan Guo, Langyu Tang, Wentao Zhang, Yaming Deng, Weining Zhao, Guojiao Wu, Rongzhen Liao, Xi Chen*, Fangrui Zhong*, Yuzhou Wu*
Enantioselective [2+2]-cycloadditions with triplet photoenzymes
Nature 2022, 611, 715-720.[pdf]
134. Ya-Qiong Zhang, Zi-Han Wang, Man Li*, Rong-Zhen Liao*
Understanding the Chemoselectivity Switch in Photocatalytic CO2 Reduction by Co and Fe Complexes Bearing a Pentadentate N5 Ligand
J. Catal. 2022, 414, 277-293. [pdf]
133. Ya-Jing Chen, Wen-Hao Deng, Jia-Dong Guo, Rui-Nan Ci, Chao Zhou, Bin Chen, Xu-Bing Li, Xiao-Ning Guo, Rong-Zhen Liao*, Chen-Ho Tung, Li-Zhu Wu*
Transition Metal-Free, Site-Selective C-F Arylation of Polyfluoroarenes via Electrophotocatalysis
J. Am. Chem. Soc. 2022, 144, 17261−17268. [pdf]
132. Rui Sun, Wen-Hao Deng, Boying Yu, Yilei Lu, Xiaofang Zhai, Rong-Zhen Liao*, Chen-Ho Tung, Wenguang Wang*
Hydroboration of the (C5Me5)Fe(1,2-Ph2PC6H4) System To Derive Hydridoborate and Hydridosilicate Complexes
Organometallics 2022, 41, 2504−2512. [pdf]
131. Yuzhu Zheng, Xiong Fang, Wen-Hao Deng, Bin Zhao, Rong-Zhen Liao, Youwei Xie*
Direct activation of alcohols via perrhenate ester formation for an intramolecular dehydrative Friedel–Crafts reaction
Org. Chem. Front. 2022, 9, 4277-4286.[pdf]
130. Tai-Ping Zhou, Wen-Hao Deng, Yuzhou Wu, Rong-Zhen Liao*
QM/MM Calculations Suggested Concerted O‒O Bond Cleavage and Substrate Oxidation by Nonheme Diiron Toluene/o-xylene Monooxygenase
Chem. Asian J. 2022, 17, e202200490.[pdf]
129. Wen-Hao Deng, Rong-Zhen Liao*
Computational Study revealed a “Pull-Push” Radical Transfer Mechanism of Mmp10-Catalyzed Cδ-methylation of Arginine
Chem. Commun. 2022, 58, 7144-7147.[pdf]
128. Yongxu Duan, Yifeng Wei, Meining Xing, Jiayi Liu, Li Jiang, Qiang Lu, Xumei Liu, Yanhong Liu,Ee Lui Ang, Rong-Zhen Liao, Zhiguang Yuchi,* Huimin Zhao,* Yan Zhang*
Anaerobic Hydroxyproline Degradation Involving C−N Cleavage by a Glycyl Radical Enzyme
J. Am. Chem. Soc. 2022, 144, 9715-9722.[pdf]
127. Jingyang Qin, Tong Zhou, Taiping Zhou, Langyu Tang, Honghua Zuo, Huaibin Yu, Guojiao Wu, Yuzhou Wu, Rong-Zhen Liao*, Fangrui Zhong*
Catalytic Atroposelective C-H Amination of Indoles
Angew. Chem. Int. Ed. 2022, 61, e202205159.[pdf]
126. Man Li*, Rong-Zhen Liao*
Water Oxidation Catalyzed by a Bioinspired Tetranuclear Manganese Complex: Mechanistic Study and Prediction
ChemSusChem 2022, 15, e202200187. [pdf]
125. Liqun Hu, Yibing Liu, Xiong, Fang, Yuzhu Zheng, Rong-Zhen Liao, Man Li*, Youwei Xie*
An Intermolecular Hydroarylation of Highly Deactivated Styrenes Catalyzed by Re2O7/HReO4 in Hexafluoroisopropanol
ACS Catal. 2022, 12, 5857-5863.[pdf]
124. Maofu Pang, Le-Le Shi, Yufang Xie, Tianyi Geng, Lan Liu, Rong-Zhen Liao*, Chen-Ho Tung, Wenguang Wang*
A Cobalt-Catalyzed Selective Dearomatization of Pyridines to N−H 1,4-Dihydropyridines
ACS Catal. 2022, 12, 5013-5021.[pdf]
123. Yongxian Li, Jia-Yi Chen, Qiyi Miao, Xin Yu, Lei Feng, Rong-Zhen Liao*, Shengfa Ye*, Chen-Ho Tung, Wenguang Wang*
A Parent Iron Amido Complex in Catalysis of Ammonia Oxidation
J. Am. Chem. Soc. 2022, 144, 4365-4375.[pdf]
122. Ya-Qiong Zhang, Ying-Ying Li, Feliu Maseras, Rong-Zhen Liao*
Mechanism and Selectivity of Photocatalyzed CO2 Reduction by a Function-Integrated Ru Catalyst
Dalton Trans. 2022, 51, 3747-3759.[pdf]
121. Yufang Xie, Qiyi Miao, Wenhao Deng, Yilei Lu, Yinuo Yang, Xiaohui Chen, Rong-Zhen Liao, Shengfa Ye, Chen-Ho Tung, Wenguang Wang*
Diamidonaphthalene Complex to Mixed-Valent Co(II)Co(III), Co(III)(μ-H)Co(III), and Co(III)(μ-OH)Co(III) Derivatives
Inorg. Chem. 2022, 61, 2204-2210.[pdf]
120. Chao Zhou, Qi-Chao Gan, Tai-Ping Zhou, Tao Lei, Chen Ye, Xiao-Jun He, Bin Chen, Rong-Zhen Liao*, Chen-Ho Tung, Heng Lu, Qian Wan, Li-Zhu Wu*
Site-Selective N-1 and C-3 Heteroarylation of Indole with Heteroarylnitriles by Organocatalysis under Visible Light
Angew. Chem. Int. Ed. 2022, 61, e202116421.[pdf]
119. Ying-Ying Li, Rong-Zhen Liao*
Mechanism of water oxidation catalyzed by vitamin B12: redox non-innocent nature of corrin ligand and crucial role of phosphate
Chin. Chem. Lett. 2022, 33, 358-361. [pdf]
118. Shuang Zhou, Wen-Jie Wei, Rong-Zhen Liao*
QM/MM Study of the Mechanism of the Noncanonical S‑γ Bond Scission in S‑Adenosylmethionine Catalyzed by the CmnDph2 Radical Enzyme
Top. Catal. 2022, 65, 517-527. [pdf]
2021
117. 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.[pdf]
116. Jiale Liu, Rong-Zhen Liao, Frank W. Heinemann, Karsten Meyer, Randolph P. Thummel, Yaqiong Zhang*, Lianpeng Tong*
Electrocatalytic Hydrogen Evolution by Cobalt Complexes with a Redox Non-Innocent Polypyridine Ligand
Inorg. Chem. 2021, 60, 23, 17976-17985.[pdf]
115. Qi-Fa Chen, Ze-Yu Cheng, Rong-Zhen Liao*, Ming-Tian Zhang*
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.[pdf]
114. 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. [pdf]
113. Yadong Zhou, Yanhong Wang, Jiaojiao Cao, Zhuo Zeng, Taiping Zhou, Rong-Zhen Liao, Tao Wang, Zhenxing Wang, Zhengcai Xia, Zhongwen Ouyang, Hongcheng Lu*
CoMOF5(pyrazine)(H2O)2 (M = Nb, Ta): Two-Layered Cobalt Oxyfluoride Antiferromagnets with Spin Flop Transitions
Inorg. Chem. 2021, 60, 13309-13319.[pdf]
112. 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.[pdf]
111. 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. [pdf]
110. 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. [pdf]
109. Rong-Zhen Liao*, Jing-Xuan Zhang, Zhenyang Lin, 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. [pdf]
108. Hong-Tao Zhang, Xiao-Jun Su, Fei Xie, Rong-Zhen Liao*, Ming-Tian Zhang*
Iron Catalyzed Water Oxidation: O‐O Bond Formation via Intramolecular Two Oxo Interaction
Angew. Chem. In. Ed. 2021, 60, 12467-12474. (Hot paper)[pdf]
107. Yang Ni, Xiang Wan, Honghua Zuo, Muhammad Adnan Bashir, Yu Liu, Huaibin Yu, Rong-Zhen Liao, Guojiao Wu*, Fangrui Zhong*
Iron-catalyzed cross-dehydrogenative C–H amidation of benzofurans and benzothiophenes with anilines
Org. Chem. Front. 2021, 8, 1490-1495.[pdf]
106. Ziyang Zhang#, Yingtao Luo#, Huawen Peng, Yu Chen*, Rong-Zhen Liao*, Qiang Zhao*
Deep spatial representation learning of polyamide nanofiltration membranes
J. Mem. Sci. 2021, 620, 118910. [pdf]
105. Tai-Ping Zhou, Fangrui Zhong*, Yuzhou Wu, 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. [pdf]
2020
104. Per E. M. Siegbahn*, Rong-Zhen Liao*
Energetics for Proton Reduction in FeFe Hydrogenase
J. Phys. Chem. A 2020, 124, 10540−10549.[pdf]
103. Yong Yang, Jing Yang, Fei Li, Rong-Zhen Liao, Lele Duan*
Water Oxidation Catalyzed by Ruthenium Complexes with 4-Hydroxypyridine-2,6-dicarboxylate as a Negatively Charged Tridentate Ligand
Eur. J. Inorg. Chem. 2020, 2238-2245. [pdf]
102. Yong Yang, Zhenyu Zhang, Xiaoyong Chang, Ya-Qiong Zhang, Rong-Zhen Liao, Lele Duan*
Highly Active Manganese-Based CO2 Reduction Catalysts with Bulky NHC Ligands: A Mechanistic Study
Inorg. Chem. 2020, 59, 10234-10242. [pdf]
101. Ya-Qiong Zhang, Jia-Yi Chen, Per E. M. Siegbahn, Rong-Zhen Liao*
Harnessing Noninnocent Porphyrin Ligand to Circumvent Fe-Hydride Formation in the Selective Fe-Catalyzed CO2 Reduction in Aqueous Solution
ACS Catal. 2020, 10, 6332-6345. [pdf]
100. Per E. M. Siegbahn*, Rong-Zhen Liao*
The Energetics of Hydrogen Molecule Oxidation in NiFe-hydrogenase
ACS Catal. 2020, 10, 5424-5432.[pdf]
99. Xiongfei Zhang, Ying-Ying Li, Jian Jiang, Rong Zhang, Rong-Zhen Liao*, Mei Wang*
A Dinuclear Copper Complex Featuring a Flexible Linker as Water Oxidation Catalyst with an Activity Far Superior to Its Mononuclear Counterpart
Inorg. Chem. 2020, 59, 5424-5432. [pdf]
98. Maofu Pang, Jia-Yi Chen, Shengjie Zhang, Rong-Zhen Liao*, Chen-Ho Tung, Wenguang Wang*
Controlled partial transfer hydrogenation of quinolines by cobalt-amido cooperative catalysis
Nat. Commun. 2020, 11, 1249. [pdf]
97. Shu-Fen Hou, Jia-Yi Chen, Minghui Xue, Mengjing Jia, Xiaofang Zhai, Rong-Zhen Liao*, Chen-Ho Tung, Wenguang Wang*
Cooperative Molybdenum-Thiolate Reactivity for Transfer Hydrogenation of Nitriles
ACS Catal. 2020, 10, 380-390. [pdf]
96. Hui Pan, Lele Duan, Rong-Zhen Liao*
Capturing the Role of Phosphate in the Ni-PY5 Catalyzed Water Oxidation
ChemCatChem 2020, 12, 219-226. [pdf]
2019
95. Xiaoyu Zhao, Shanshan Sun, Ye Zhao, Rong-Zhen Liao, Ming-De Li*, Yonggui Liao, Haiyan Peng*, Xiaolin Xie
Effect of ketyl radical on the structure and performance of holographic polymer/liquid-crystal composites
Sci. China Mat. 2019, 62, 1921-1933. [pdf]
94. Xuewen Zhuang, Jia-Yi Chen, Zhuoyi Yang, Mengjing Jia, Chengjuan Wu, Rong-Zhen Liao*, Chen-Ho Tong, Wenguang Wang*
Sequential Transformation of Terminal Alkynes to 1,3-Dienes by a Cooperative Cobalt Pyridonate Catalyst Organometallics 2019, 38, 3752-3759. [pdf]
93. Jia-Yi Chen, Rong-Zhen Liao*
Mechanism and Regioselectivity of the Iron-Catalyzed Hydroboration of N-Heteroarenes: A Computational Study
Organometallics 2019, 38, 3267-3277. [pdf]
92. Xun Tong, Yuan Qiu, Xiaoyu Zhao, Bijin Xiong, Rong-Zhen Liao*, Haiyan Peng, Yonggui Liao*, Xiaolin Xie
Visible light-triggered gel-to-sol transition in halogen-bond-based supramolecules
Soft Matter, 2019,15, 6411. [pdf]
91. Per E. M. Siegbahn*, Shi-Lv Chen, Rong-Zhen Liao
Theoretical Studies of Nickel-Dependent Enzymes.
Inorganics 2019, 7, 95. [pdf] (Review)
90. Lei-Min Zhao, Tao, Lei, Rong-Zhen Liao, Hongyan Xiao, Bin Chen, Vaidhyanathan Ramamurthy, Chen-Ho Tung, Li-Zhu Wu*
Visible-Light-Triggered Selective Intermolecular [2+2] Cycloaddition of Extended Enones: 2‑Oxo-3-enoates and 2,4-Dien-1-ones with Olefins
J. Org. Chem. 2019, 84, 9257-9269.[pdf]
89. Rong-Zhen Liao*, Per E. M. Siegbahn*
Energetics for the Mechanism of Nickel-Containing Carbon Monoxide Dehydrogenase
Inorg. Chem. 2019, 58, 7931-7938. [pdf]
88. 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. [pdf]
87. Ming Yi, Cher Hon Lau, Shu Xiong, Wenjie Wei, Rong-Zhen Liao, Liang Shen, Ang Lu, Yan Wang*
Zwitterion-Ag Complexes That Simultaneously Enhance Biofouling Resistance and Silver Binding Capability of Thin Film Composite Membranes
ACS Appl. Mater. Interfaces 2019, 11, 15698-15708. [pdf]
86. Ying- Jirong Wang, Jianyu Han, Haiyan Peng, Xiangying Tang, Jintao Zhu, Rong-Zhen Liao, Xiaolin Xie, Zhigang Xue,* Christophe Fliedel, Rinaldo Poli*
Bromoalkyl ATRP initiator activation by inorganic salts: experiments and computations
Polym. Chem. 2019, 10, 2347-2496.[pdf]
85. 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. [pdf]
84. 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. [pdf]
2018
83. Chaocao Lu, Bu Htan, Chunmiao Ma, Rong-Zhen Liao, Quan Gan*
Acylhydrazone Switches: E/Z Stability Reversed by Introduction of Hydrogen Bonds
Eur. J. Org. Chem. 2018, 48, 7046-7050.[pdf]
82. Wen-Jie Wei, Hui-Xia Qian, Wen-Juan Wang, Rong-Zhen Liao*
Computational understanding of the selectivities in metalloenzymes.
Front. Chem. 2018, 6, 638. [pdf] (Review)
81. 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. [pdf]
80. Cheng-Yi Zhu, Ya-Qiong Zhang, Rong-Zhen Liao*, Wu Xia, Jun-Chao Hu, Jin Wu, Hongfang Liu, 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. [pdf]
79. Maowei Hu, Junyu Shen, Ze Yu*, Rong-Zhen Liao, Gagik G. Gurzadyan, Xichuan Yang, Anders Hagfeldt, Mei Wang*, Licheng Sun
Efficient and Stable Dye-Sensitized Solar Cells Based on a Tetradentate Copper(II/I) Redox Mediator
ACS Appl. Mater. Interfaces, 2018, 10, 30409-30416.[pdf]
78. 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. [pdf]
77. Hui-Xia Qian, 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. [pdf]
76. 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. [pdf]
75. Hao Zhang, Ling Yang*, Ying-Ying Ma, Chaoyuan Zhu, Rong-Zhen Liao, Shenghsien Lin
Theoretical Studies on Catalysis Mechanisms of Serum Paraoxonase 1 and Phosphotriesterase Diisopropyl Fluorophosphatase Suggest the Alteration of Substrate Preference from Paraoxonase to DFP.
Molecules 2018, 23, 1660.[pdf]
74. Hao Zhang, Ling Yang*, Long-Fei Yan, Rong-Zhen Liao, Wei-Quan Tian
Evolution of phosphotriesterase activities of the metallo-beta-lactamase family: A theoretical study.
J. Inorg. Biochem. 2018, 184, 8-14.
73. Wen-Juan Wang, Wen-Jie Wei, Rong-Zhen Liao*
Deciphering the chemoselectivity of nickel-dependent quercetin 2,4-dioxygenase
Phys. Chem. Chem. Phys. 2018, 20, 15784-15794. [pdf]
72. Ying-Ying Li, Lian-Peng Tong, Rong-Zhen Liao*
Mechanism of Water Oxidation Catalyzed by a Mononuclear Iron Complex with a Square Polypyridine Ligand: A DFT Study
Inorg. Chem. 2018, 57, 4590-4601. [pdf]
71. Yang Ni, Qile Yu, Qihao Liu, Honghua Zuo, Huai-Bin Yu, Wen-Jie Wei, Rong-Zhen Liao, Fangrui Zhong*
Iron-Catalyzed Regiospecific Intermolecular Radical Cyclization of Anilines: Strategy for Assembly of 2,2-Disubstituted Indolines
Org. Lett. 2018, 20, 1404-1408.
2017
70. Jisheng Zhang, Wen-Jie Wei Xiaoyan Lu, Hang, Yang, Zhuqi Chen, Rong-Zhen Liao*, Guochuan Yin*
Nonredox Metal Ions Promoted Olefin Epoxidation by Iron(II) Complexes with H2O2: DFT Calculations Reveal Multiple Channels for Oxygen Transfer
Inorg. Chem. 2017, 56, 15138-15149. [pdf]
69. Ya-Qiong Zhang, Rong-Zhen Liao*
Reaction Mechanism of Hydrogen Evolution Catalysed by Co and Fe Complexes Containing a Tetra-dentate Phosphine Ligand – A DFT Study
Phys. Chem. Chem. Phys. 2017, 19, 32589-32596. [pdf]
68. Heng Song, Ke Ye, Peiyu Geng, Xiao Han, Rong-Zhen Liao*, Chen-Ho Tung, Wenguang Wang*
Activation of Epoxides by a Cooperative Iron−Thiolate Catalyst: Intermediacy of Ferrous Alkoxides in Catalytic Hydroboration
ACS Catal. 2017, 7, 7709-7717. [pdf]
67. Rong-Zhen Liao*, Per E. M. Siegbahn*
Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis
ChemSusChem 2017, 10, 4236-4263. [pdf] (Review)
66. Rong-Zhen Liao*, Per E. M. Siegbahn
Possible water association and oxidation mechanisms for a recently synthesized Mn4Ca-complex.
J. Catal. 2017, 354, 169-181. [pdf]
65. Jian-Tao Ge, Ying-Ying Li, Jun Tian, Rong-Zhen Liao, Hai Dong*
Synthesis of Deoxyglycosides by Desulfurization under UV Light
J. Org. Chem. 2017, 82, 7008-7014.
64. Wen-Jie Wei, Per E. M. Siegbahn, Rong-Zhen Liao*
Theoretical Study of the Mechanism of the Nonheme Iron Enzyme EgtB
Inorg. Chem. 2017, 56, 3589-3599. [pdf]
63. Ying-Ying Li, Ke Ye, Per E. M. Siegbahn, Rong-Zhen Liao*
Mechanism of Water Oxidation Catalysed by a Mononuclear Manganese Complex [Py2N(tBu)2Mn(H2O)2]2+
ChemSusChem 2017, 10, 903-911. [pdf]
2016
62. Ahmed F. Abdel-Magied, Andrey Shatskiy, Rong-Zhen Liao, Tanja M. Laine, Wael A. A. Arafa, Per E. M. Siegbahn, Markus D. Karkas*, Bjorn Akermark*, Eric V. Johnston*
Chemical and Photochemical Water Oxidation Mediated by an Efficient Single-Site Ruthenium Catalyst
ChemSusChem 2016, 9, 3448-3456.
61. Biswanath Das, Bao-Lin Lee, Erik A. Karlsson, Torbjorn Akermark, Andrey Shatskiy, Serhiy Demeshko, Rong-Zhen Liao, Tanja M. Laine, Matti Haukka, Erica Zeglio, Ahmed F. Abdel-Magied, Per E. M. Siegbahn, Franc Meyer, Markus D. Karkas*, Eric V. Johnston*, Ebbe Nordlander, Bjorn Akermark*
Water oxidation catalyzed by molecular di- and nonanuclear Fe complexes: importance of a proper ligand framework
Dalton Trans. 2016, 45, 13289-13293.
60. 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. [pdf]
59. 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.
58. 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. [pdf]
57. Ahmed M Senan, Shuhao Qin, Sicheng Zhang, Chenling Lou, Zhuqi Chen, Rong-Zhen Liao*, 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. [pdf]
56. 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.
55. 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. [pdf]
54. 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. [pdf]
53. 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. [pdf]
52. 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. [pdf]
2015
51. 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. [pdf]
50. Rong-Zhen Liao*, Shi-Lu Chen, Per E. M. Siegbahn
Which Oxidation State Initiates Dehalogenation in the B12-dependent Enzyme NpRdhA, CoII, CoI, or Co0?
ACS Catal. 2015, 5, 7350-7358. [pdf]
49. Rong-Zhen Liao*, Per E. M. Siegbahn*
Mechanism of O-O Bond Formation in a Biomimetic Tetranuclear Manganese Cluster – A Density Functional Theory Study
J. Photochem. Photobiol. B 2015, 152,162-172. [pdf]
48. Tanja M. Laine, Markus D. Kärkäs*, Rong-Zhen Liao*, Per E. M. Siegbahn, Björn Åkermark*
A Dinuclear Ruthenium-Based Water Oxidation Catalyst: use of Non-Innocent Ligand frameworks for Promoting Multi-Electron Reactions
Chem. Eur. J. 2015, 21, 10039-10048. [pdf]
47. Wangchuk Rabten, Markus D. Kärkäs*, Torbjörn Åkermark, Hong Chen, Rong-Zhen Liao, Fredrik Tinnis, Junliang Sun, Per E. M. Siegbahn, Pher G. Andersson*, Björn Åkermark*
Catalytic Water Oxidation by a Molecular Ruthenium Complex: Unexpected Generation of a Single-Site Water Oxidation Catalyst
Inorg. Chem. 2015, 54, 4611-4620.
46. 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, 54, 4909-4914. [pdf]
45. Stefano Santoro, Rong-Zhen Liao, Tommaso Marcelli, Peter Hammar, Fahmi Himo*
Theoretical Study of Mechanism and Stereoselectivity of Catalytic Kinugasa Reaction
J.Org. Chem. 2015, 80, 2649-2660.
44. 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, 54, 342-351. [pdf]
43. Rong-Zhen Liao*, Mei Wang, Licheng Sun, Per E. M. Siegbahn*
The Mechanism of Hydrogen Evolution in Cu(bztpen)-Catalyzed Water Reduction: A DFT Study
Dalton Trans. 2015, 44, 9736-9739. [pdf]
42. 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. [pdf]
41. Genping Huang, Marcin Kalek, Rong-Zhen Liao, Fahmi Himo*
Mechanism, Reactivity, and Selectivity of Iridium-Catalyzed C(sp3)-H Borylation
Chem. Sci. 2015, 6, 1735-1746.
40. Tanja M. Laine, Markus D. Kärkäs*, Rong-Zhen Liao*, Torbjörn Åkermark, Bao-Lin Lee, Erik A. Karlsson, Per E. M. Siegbahn, Björn Åkermark*
Efficient photochemical water oxidation by a dinuclear molecular ruthenium complex
Chem. Comm. 2015, 51, 1862-1865. [pdf]
2014
39. 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. [pdf]
38. Shi-Lu Chen*, Rong-Zhen Liao*
Phosphate Monoester Hydrolysis by Trinuclear Alkaline Phosphatase; DFT Study of Transition States and Reaction Mechanism
ChemPhysChem 2014, 15, 2321-2330. [pdf]
37. Erik A. Karlsson, Bao-Lin Lee, Rong-Zhen Liao, Torbjörn Åkermark, Markus D. Kärkäs, Valeria Saavedra Becerril, Per E. M. Siegbahn, Xiaodong Zou, Maria Abrahamsson*, Björn Åkermark*
Synthesis and electron transfer processes in a new family of coupled Mn2-Ru complexes
ChemPlusChem 2014, 79, 936-950.
36. 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. [pdf] (Review)
35. Rong-Zhen Liao*, Xi-Chen Li, Per E. M. Siegbahn
Reaction Mechanism of Water Oxidation Catalyzed by Iron-TAML Complex, A DFT Study
Eur. J. Inorg. Chem. 2014, 728-741. [pdf]
34. Wael A. A. Arafa, Markus D. Kärkäs, Bao-Lin Lee, Torbjörn Åkermark, Rong-Zhen Liao, Hans-Martin Berends, Johannes Messinger, Per E. M. Siegbahn, Björn Åkermark*
Dinuclear manganese complexes for water oxidation: evaluation of electronic effects and catalytic activity
Phys. Chem. Chem. Phys. 2014, 16, 11950-11964.
2013
33. Rong-Zhen Liao, Walter Thiel*
Convergence in the QM-only and QM/MM Modeling of Enzymatic Reactions: a Case Study for Acetylene Hydratase
J. Comput. Chem. 2013, 34, 2389-2397. [pdf]
32. Rong-Zhen Liao, Walter Thiel*
On the Effect of Varying Constraints in the QM-Only Modeling of Enzymatic Reactions: the Case of Acetylene Hydratase
J. Phys. Chem. B 2013, 117, 3954-3961. [pdf]
31. Rong-Zhen Liao, Walter Thiel*
Determinants of Regioselectivity and Chemoselectivity in Fosfomycin Resistance Protein FosA from QM/MM Calculations
J. Phys. Chem. B 2013, 117, 1326-1336. [pdf]
30. Rong-Zhen Liao*
Why is the Molybdenum-substituted Tungsten-dependent Formaldehyde Ferredoxin Oxidoreductase not Active? A Quantum Chemical Study
J. Biol. Inorg. Chem. 2013, 18, 175-181. [pdf]
2012
29. 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. [pdf]
28. Ling Yang, Rong-Zhen Liao*, Wan-Jian Ding, Jian-Guo Yu*, Kai Liu, Ruo-Zhuang Liu
Why Calcium Inhibits Magnesium-dependent Enzyme Phosphoserine Phosphatase? A Theoretical Study
Theor. Chem. Acc. 2012, 131, 1275. [pdf]
27. Rong-Zhen Liao, Walter Thiel*
Why is the Oxidation State of Iron Crucial for the Activity of Heme-dependent Aldoxime Dehydratase? A QM/MM Study
J. Phys. Chem. B 2012, 116, 9396-9408. [pdf]
26. Mikael Nordin, Rong-Zhen Liao, Katrin Ahlford, Hans Adolfsson*, Fahmi Himo*
Theoretical Study of Asymmetric Transfer Hydrogenation of Ketones Catalyzed by Amino Acid-Derived Rhodium Complexes
ChemCatChem 2012, 4, 1095-1104. [pdf]
25. Yue-Jie Ai, Rong-Zhen Liao, Wei-Hai Fang*, Yi Luo*
Theoretical Studies on Isomerization Mechanism of the ortho-Green Fluorescent Protein Chromophore
Phys. Chem. Chem. Phys. 2012, 14, 13409-13414.
2011
24. Yue-Jie Ai, Guan-Jun Tian, Rong-Zhen Liao, Qiong Zhang, Wei-Hai Fang*, Yi Luo*
Intrinsic Property of Flavin Mononucleotide Controls its Optical Spectra in Three Redox States
ChemPhysChem 2011, 12, 2899-2902.
23. Stefano Santoro, Rong-Zhen Liao, Fahmi Himo*
Theoretical Study of Mechanism and Selectivity of Copper-Catalyzed C-H Bond Amidation of Indoles
J. Org. Chem. 2011, 76, 9246-9252.
22. Yue-Jie Ai, Rong-Zhen Liao, Shi-Lu Chen, Wei-Jie Hua, Wei-Hai Fang*, Yi Luo*
Repair of DNA Dewar Photoproduct to (6-4) Photoproduct in (6-4) Photolyase
J. Phys. Chem. B. 2011, 115, 10976-10982.
21. Rong-Zhen Liao, Fahmi Himo*
Theoretical Study of the Chemoselectivity of Tungsten-Dependent Acetylene Hydratase
ACS Catal. 2011, 1, 937-944. [pdf]
20. Ehsan Jalilian*, Rong-Zhen Liao, Fahmi Himo, Sven Lidin
Luminescence Properties of monoclinic Cu4I4(Piperidine)4
Mat. Res. Bull. 2011, 46, 1192-1196.
19. Rong-Zhen Liao, Jian-Guo Yu, Fahmi Himo*
Tungsten-dependent Formaldehyde Ferredoxin Oxidoreductase: Reaction Mechanism from Quantum Chemical Calculations
J. Inorg. Biochem. 2011, 105, 927-936. [pdf]
18. Yan-Fang Liu, Rong-Zhen Liao, Wan-Jian Ding, Jian-Guo Yu*, Ruo-Zhuang Liu
Theoretical Investigation of the First-shell Mechanism of Acetylene Hydration Catalyzed by a Biomimetic Tungsten Complex
J. Biol. Inorg. Chem. 2011, 16, 745-752.
17. 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. [pdf]
16. Rong-Zhen Liao, Polina Georgieva, Jian-Guo Yu, Fahmi Himo*
Mechanism of Mycolic Acid Cyclopropane Synthase: A Theoretical Study
Biochemistry 2011, 50, 1505-1513. [pdf]
15. Ehsan Jalilian*, Rong-Zhen Liao, Fahmi Himo, Hjalmar Brismar, Fredrik Laurell, Sven Lidin
Luminescence Properties of the Cu4I62- Cluster
CrystEngComm 2011, 13, 4729-4734.
2010
14. 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. [pdf]
13. Yue-Jie Ai, Rong-Zhen Liao, Shu-Feng Chen, Yi Luo*, Wei-Hai Fang*
Theoretical Studies on Photoisomerizations of (6-4) and Dewar Photolesions in DNA
J. Phys. Chem. B. 2010, 114, 14096-14102.
12. Rong-Zhen Liao, Jian-Guo Yu, Fahmi Himo*
Phosphate Mono- and Diesterase Activities of the Trinuclear Zinc Enzyme Nuclease P1 – Insights from Quantum Chemical Calculations
Inorg. Chem. 2010, 49, 6883-6888. [pdf]
11. Na Qi, Rong-Zhen Liao, Jian-Guo Yu*, Ruo-Zhuang Liu
DFT study of the Asymmetric Nitroaldol (Henry) Reaction Catalyzed by a Dinuclear Zn Complex
J. Comput. Chem. 2010, 31, 1376-1384.
10. Rong-Zhen Liao, Jian-Guo Yu, Fahmi Himo*
Reaction Mechanism of the Trinuclear Zinc Enzyme Phospholipase C: A Density Functional Theory Study
J. Phys. Chem. B 2010, 114, 2533-2540. [pdf]
9. Rong-Zhen Liao, Fahmi Himo*, Jian-Guo Yu*, Ruo-Zhuang Liu
Dipeptide Hydrolysis by the Dinuclear Zinc Enzyme Human Renal Dipeptidase: Mechanistic Insights from DFT Calculations
J. Inorg. Biochem. 2010, 104, 37-46. [pdf]
8. Xi-Chen Li, Rong-Zhen Liao, Wen-Chang Zhou, Guang-Ju Chen*
DFT Studies of the Degradation Mechanism of the Methyl-Mercury Activated by a Sulfur-rich Ligand
Phys. Chem. Chem. Phys. 2010, 12, 3961-3971.
2009
7. Rong-Zhen Liao, Fahmi Himo*, Jian-Guo Yu*, Ruo-Zhuang Liu
Theoretical Study of the RNA Hydrolysis Mechanism of the Dinuclear Zinc Enzyme RNase Z
Eur. J. Inorg. Chem. 2009, 2967-2972. [pdf]
6. Ling Yang, Rong-Zhen Liao, Jian-Guo Yu*, Ruo-Zhuang Liu
DFT Study on the Mechanism of Escherichia coli Inorganic Pyrophosphatase
J. Phys. Chem. B 2009, 113, 6505-6510.
5. Rong-Zhen Liao, Jian-Guo Yu, Fahmi Himo*
Reaction Mechanism of the Dinuclear Zinc Enzyme N-Acyl-L-homoserine Lactone Hydrolase: A Quantum Chemical Study
Inorg. Chem. 2009, 48, 1442-1448. [pdf]
2008
4. Rong-Zhen Liao, Wan-Jian Ding, Jian-Guo Yu*, Wei-Hai Fang, Ruo-Zhuang Liu
Theoretical Studies on Pyridoxal 5′-Phosphate-Dependent Transamination of α-Amino Acids
J. Comput. Chem. 2008, 29, 1919-1929. [pdf]
3. Rong-Zhen Liao, Jian-Guo Yu, Frank M Raushel*, Fahmi Himo*
Theoretical Investigation of the Reaction Mechanism of the Dinuclear Zinc Enzyme Dihydroorotase
Chem. Eur. J. 2008, 14, 4287-4292. [pdf]
2007
2. Jia-Qi Li, Rong-Zhen Liao, Wan-Jian Ding, Ying Cheng*
Highly Efficient and Site-Selective [3+2] Cycloaddition of Carbene-Derived Ambident Dipoles with Ketenes for a Straightforward Synthesis of Spiro-pyrrolidones
J. Org. Chem. 2007, 72, 6266-6269.
1. Rong-Zhen Liao, Wan-Jian Ding, Jian-Guo Yu*, Wei-Hai Fang, Ruo-Zhuang Liu*
Water-Assisted Transamination of Glycine and Formaldehyde
J. Phys. Chem. A 2007, 111, 3184-3190. [pdf]