| Quantum chemical studies of mechanisms for metalloenzymes MRA Blomberg, T Borowski, F Himo, RZ Liao, PEM Siegbahn Chemical reviews 114 (7), 3601-3658, 2014 | 589 | 2014 |
| Electrocatalytic water oxidation by a dinuclear copper complex in a neutral aqueous solution XJ Su, M Gao, L Jiao, RZ Liao, PEM Siegbahn, JP Cheng, MT Zhang Angewandte Chemie International Edition 54 (16), 4909-4914, 2015 | 272 | 2015 |
| Convergence in the QM‐only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydratase RZ Liao, W Thiel Journal of computational chemistry 34 (27), 2389-2397, 2013 | 147 | 2013 |
| Enantioselective [2+ 2]-cycloadditions with triplet photoenzymes N Sun, J Huang, J Qian, TP Zhou, J Guo, L Tang, W Zhang, Y Deng, ... Nature 611 (7937), 715-720, 2022 | 127 | 2022 |
| Mechanism of tungsten-dependent acetylene hydratase from quantum chemical calculations RZ Liao, JG Yu, F Himo Proceedings of the National Academy of Sciences 107 (52), 22523-22527, 2010 | 115 | 2010 |
| Comparison of QM-only and QM/MM models for the mechanism of tungsten-dependent acetylene hydratase RZ Liao, W Thiel Journal of Chemical Theory and Computation 8 (10), 3793-3803, 2012 | 109 | 2012 |
| Dinuclear manganese complexes for water oxidation: evaluation of electronic effects and catalytic activity WAA Arafa, MD Kärkäs, BL Lee, T Åkermark, RZ Liao, HM Berends, ... Physical Chemistry Chemical Physics 16 (24), 11950-11964, 2014 | 88 | 2014 |
| Quantum chemical modeling of enzymatic reactions: the case of decarboxylation RZ Liao, JG Yu, F Himo Journal of Chemical Theory and Computation 7 (5), 1494-1501, 2011 | 80 | 2011 |
| Zwitterion–Ag complexes that simultaneously enhance biofouling resistance and silver binding capability of thin film composite membranes M Yi, CH Lau, S Xiong, W Wei, R Liao, L Shen, A Lu, Y Wang ACS applied materials & interfaces 11 (17), 15698-15708, 2019 | 77 | 2019 |
| Quantum chemical modeling of homogeneous water oxidation catalysis RZ Liao, PEM Siegbahn ChemSusChem 10 (22), 4236-4263, 2017 | 71 | 2017 |
| Bioinspired Trinuclear Copper Catalyst for Water Oxidation with a Turnover Frequency up to 20000 s–1 QF Chen, ZY Cheng, RZ Liao, MT Zhang Journal of the American Chemical Society 143 (47), 19761-19768, 2021 | 70 | 2021 |
| Theoretical study of mechanism and stereoselectivity of catalytic Kinugasa reaction S Santoro, RZ Liao, T Marcelli, P Hammar, F Himo The Journal of Organic Chemistry 80 (5), 2649-2660, 2015 | 68 | 2015 |
| Ni–O Cooperation versus Nickel(II) Hydride in Catalytic Hydroboration of N-Heteroarenes J Liu, JY Chen, M Jia, B Ming, J Jia, RZ Liao, CH Tung, W Wang ACS Catalysis 9 (5), 3849-3857, 2019 | 66 | 2019 |
| Mechanism, reactivity, and selectivity of the iridium-catalyzed C (sp 3)–H borylation of chlorosilanes G Huang, M Kalek, RZ Liao, F Himo Chemical Science 6 (3), 1735-1746, 2015 | 66 | 2015 |
| Controlled partial transfer hydrogenation of quinolines by cobalt-amido cooperative catalysis M Pang, JY Chen, S Zhang, RZ Liao, CH Tung, W Wang Nature Communications 11 (1), 1249, 2020 | 65 | 2020 |
| Photosystem II like water oxidation mechanism in a bioinspired tetranuclear manganese complex RZ Liao, MD Karkas, BL Lee, B Åkermark, PEM Siegbahn Inorganic chemistry 54 (1), 342-351, 2015 | 65 | 2015 |
| Transition-metal-free, site-selective C–F arylation of polyfluoroarenes via electrophotocatalysis YJ Chen, WH Deng, JD Guo, RN Ci, C Zhou, B Chen, XB Li, XN Guo, ... Journal of the American Chemical Society 144 (37), 17261-17268, 2022 | 60 | 2022 |
| Activation of epoxides by a cooperative iron–thiolate catalyst: intermediacy of ferrous alkoxides in catalytic hydroboration H Song, K Ye, P Geng, X Han, R Liao, CH Tung, W Wang ACS Catalysis 7 (11), 7709-7717, 2017 | 59 | 2017 |
| Theoretical investigation of the reaction mechanism of the dinuclear zinc enzyme dihydroorotase RZ Liao, JG Yu, FM Raushel, F Himo Chemistry–A European Journal 14 (14), 4287-4292, 2008 | 57 | 2008 |
| Cooperative molybdenum-thiolate reactivity for transfer hydrogenation of nitriles SF Hou, JY Chen, M Xue, M Jia, X Zhai, RZ Liao, CH Tung, W Wang ACS Catalysis 10 (1), 380-390, 2019 | 53 | 2019 |
Markus D. KärkäsAssociate Professor, KTH Royal Institute of TechnologyVerified email at kth.se