| Water oxidation mechanism for synthetic Co–Oxides with small nuclearity X Li, PEM Siegbahn Journal of the American Chemical Society 135 (37), 13804-13813, 2013 | 123 | 2013 |
| Alternative mechanisms for O 2 release and O–O bond formation in the oxygen evolving complex of photosystem II X Li, PEM Siegbahn Physical Chemistry Chemical Physics 17 (18), 12168-12174, 2015 | 121 | 2015 |
| Reaction mechanism of water oxidation catalyzed by iron tetraamido macrocyclic ligand complexes–A DFT study RZ Liao, XC Li, PEM Siegbahn European Journal of Inorganic Chemistry 2014 (4), 728-741, 2014 | 47 | 2014 |
| A comparison between artificial and natural water oxidation X Li, G Chen, S Schinzel, PEM Siegbahn Dalton Transactions 40 (42), 11296-11307, 2011 | 39 | 2011 |
| Simulation of the isotropic EXAFS spectra for the S2 and S3 structures of the oxygen evolving complex in photosystem II X Li, PEM Siegbahn, U Ryde Proceedings of the National Academy of Sciences 112 (13), 3979-3984, 2015 | 34 | 2015 |
| Theoretical EXAFS studies of a model of the oxygen‐evolving complex of photosystem II obtained with the quantum cluster approach X Li, EM Sproviero, U Ryde, VS Batista, G Chen International Journal of Quantum Chemistry 113 (4), 474-478, 2013 | 30 | 2013 |
| Evaluation of AMBER force field parameters for copper (II) with pyridylmethyl-amine and benzimidazolylmethyl-amine ligands: a quantum chemical study Y Zhu, Y Su, X Li, Y Wang, G Chen Chemical Physics Letters 455 (4-6), 354-360, 2008 | 30 | 2008 |
| Ruthenium (II) complexes of aryl triazole foldamers as receptors for anions Y Wang, W Zhao, F Bie, L Wu, X Li, H Jiang Chemistry–A European Journal 22 (15), 5233-5242, 2016 | 20 | 2016 |
| Water oxidation for simplified models of the oxygen‐evolving complex in photosystem II X Li, PEM Siegbahn Chemistry–A European Journal 21 (51), 18821-18827, 2015 | 17 | 2015 |
| DFT studies of the degradation mechanism of methyl mercury activated by a sulfur-rich ligand X Li, RZ Liao, W Zhou, G Chen Physical Chemistry Chemical Physics 12 (16), 3961-3971, 2010 | 16 | 2010 |
| Theoretical study on stabilities of multiple hydrogen bonded dimers W Xu, XC Li, H Tan, GJ Chen Physical Chemistry Chemical Physics 8 (38), 4427-4433, 2006 | 15 | 2006 |
| ONIOM investigations of the heme degradation mechanism by MhuD: the critical function of heme ruffling C Yuan, Y Zhang, H Tan, X Li, G Chen, Z Jia Physical Chemistry Chemical Physics 22 (16), 8817-8826, 2020 | 9 | 2020 |
| Theoretical study of the mechanisms of two copper water oxidation electrocatalysts with bipyridine ligands QY Mao, YJ Pang, XC Li, GJ Chen, HW Tan ACS Catalysis 9 (9), 8798-8809, 2019 | 9 | 2019 |
| Function coupling mechanism of PhuS and HemO in Heme degradation MJY Lee, Y Wang, Y Jiang, X Li, J Ma, H Tan, K Turner-Wood, ... Scientific Reports 7 (1), 11273, 2017 | 8 | 2017 |
| Unique Kinase Catalytic Mechanism of AceK with a Single Magnesium Ion Q Li, J Zheng, H Tan, X Li, G Chen, Z Jia PloS one 8 (8), e72048, 2013 | 8 | 2013 |
| Theoretical exploration of the cooperative effect in NMF–NMF–amino acid residue hydrogen bonding system X Li, W Liu, K Sun, Y Wang, H Tan, G Chen Physical Chemistry Chemical Physics 10 (36), 5607-5615, 2008 | 8 | 2008 |
| Molecular dynamics simulation studies of dTTP binding and catalysis mediated by YhdE dimerization N Wang, J Jiang, X Li, H Tan, J Zheng, G Chen, Z Jia PloS one 10 (8), e0134879, 2015 | 7 | 2015 |
| N-Nitrosation mechanism catalyzed by non-heme iron-containing enzyme Sznf involving intramolecular oxidative rearrangement J Wang, X Wang, Q Ouyang, W Liu, J Shan, H Tan, X Li, G Chen Inorganic Chemistry 60 (11), 7719-7731, 2021 | 6 | 2021 |
| Ruffling drives coproheme decarboxylation by facilitating PCET: a theoretical investigation of ChdC Y Zhang, J Wang, C Yuan, W Liu, H Tan, X Li, G Chen Physical Chemistry Chemical Physics 22 (28), 16117-16124, 2020 | 6 | 2020 |
| Distal Proton Shuttle Mechanism of Ribosome Catalysed Peptide Bond Formation—A Theoretical Study X Zhang, Y Jiang, Q Mao, H Tan, X Li, G Chen, Z Jia Molecules 22 (4), 571, 2017 | 6 | 2017 |
