| Reactivity of high-valent iron–oxo species in enzymes and synthetic reagents: a tale of many states S Shaik, H Hirao, D Kumar Accounts of chemical research 40 (7), 532-542, 2007 | 577 | 2007 |
| Enhanced selectivity in mixed matrix membranes for CO2 capture through efficient dispersion of amine-functionalized MOF nanoparticles B Ghalei, K Sakurai, Y Kinoshita, K Wakimoto, AP Isfahani, Q Song, ... Nature Energy 2 (7), 1-9, 2017 | 513 | 2017 |
| Axial ligand tuning of a nonheme iron (IV)–oxo unit for hydrogen atom abstraction CV Sastri, J Lee, K Oh, YJ Lee, J Lee, TA Jackson, K Ray, H Hirao, ... Proceedings of the National Academy of Sciences 104 (49), 19181-19186, 2007 | 430 | 2007 |
| Two-state reactivity in alkane hydroxylation by non-heme iron− oxo complexes H Hirao, D Kumar, L Que Jr, S Shaik Journal of the American Chemical Society 128 (26), 8590-8606, 2006 | 399 | 2006 |
| A Two‐State Reactivity Rationale for Counterintuitive Axial Ligand Effects on the CH Activation Reactivity of Nonheme FeIVO Oxidants H Hirao, L Que Jr, W Nam, S Shaik Chemistry–A European Journal 14 (6), 1740-1756, 2008 | 237 | 2008 |
| The ONIOM method: its foundation and applications to metalloenzymes and photobiology LW Chung, H Hirao, X Li, K Morokuma Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (2), 327-350, 2012 | 222 | 2012 |
| Ultrafast luminescent light-up guest detection based on the lock of the host molecular vibration CY Liu, XR Chen, HX Chen, Z Niu, H Hirao, P Braunstein, JP Lang Journal of the American Chemical Society 142 (14), 6690-6697, 2020 | 217 | 2020 |
| To rebound or dissociate? This is the mechanistic question in C–H hydroxylation by heme and nonheme metal–oxo complexes KB Cho, H Hirao, S Shaik, W Nam Chemical Society Reviews 45 (5), 1197-1210, 2016 | 210 | 2016 |
| Theoretical Investigation of C−H Hydroxylation by (N4Py)FeIVO2+: An Oxidant More Powerful than P450? D Kumar, H Hirao, L Que, S Shaik Journal of the American Chemical Society 127 (22), 8026-8027, 2005 | 198 | 2005 |
| Metal‐Free σ‐Bond Metathesis in 1, 3, 2‐Diazaphospholene‐Catalyzed Hydroboration of Carbonyl Compounds CC Chong, H Hirao, R Kinjo Angewandte Chemie International Edition 54 (1), 190-194, 2015 | 197 | 2015 |
| Two states and two more in the mechanisms of hydroxylation and epoxidation by cytochrome P450 H Hirao, D Kumar, W Thiel, S Shaik Journal of the American Chemical Society 127 (37), 13007-13018, 2005 | 196 | 2005 |
| Selective photocatalytic C–C bond cleavage under ambient conditions with earth abundant vanadium complexes S Gazi, WKH Ng, R Ganguly, AMP Moeljadi, H Hirao, HS Soo Chemical Science 6 (12), 7130-7142, 2015 | 168 | 2015 |
| Na, K-ATPase α3 is a death target of Alzheimer patient amyloid-β assembly T Ohnishi, M Yanazawa, T Sasahara, Y Kitamura, H Hiroaki, Y Fukazawa, ... Proceedings of the National Academy of Sciences 112 (32), E4465-E4474, 2015 | 154 | 2015 |
| Palladium‐catalyzed asymmetric reductive heck reaction of aryl halides G Yue, K Lei, H Hirao, J Zhou Angewandte Chemie 127 (22), 6631-6635, 2015 | 154 | 2015 |
| A general palladium‐catalyzed method for alkylation of heteroarenes using secondary and tertiary alkyl halides X Wu, JWT See, K Xu, H Hirao, J Roger, JC Hierso, J Zhou Angewandte Chemie International Edition 53 (49), 13573-13577, 2014 | 148 | 2014 |
| A Concerted Transfer Hydrogenolysis: 1, 3, 2‐Diazaphospholene‐Catalyzed Hydrogenation of N N Bond with Ammonia–Borane CC Chong, H Hirao, R Kinjo Angewandte Chemie International Edition 53 (13), 3342-3346, 2014 | 143 | 2014 |
| Gold-Catalyzed Cycloisomerization of 1,6-Diyne Carbonates and Esters to 2,4a-Dihydro-1H-fluorenes W Rao, MJ Koh, D Li, H Hirao, PWH Chan Journal of the American Chemical Society 135 (21), 7926-7932, 2013 | 139 | 2013 |
| Phorbiplatin, a highly potent Pt (IV) antitumor prodrug that can be controllably activated by red light Z Wang, N Wang, SC Cheng, K Xu, Z Deng, S Chen, Z Xu, K Xie, MK Tse, ... Chem 5 (12), 3151-3165, 2019 | 129 | 2019 |
| A Two‐State Reactivity Model Explains Unusual Kinetic Isotope Effect Patterns in C H Bond Cleavage by Nonheme Oxoiron (IV) Complexes EJ Klinker, S Shaik, H Hirao, L Que Jr Angewandte Chemie International Edition 48 (7), 1291-1295, 2009 | 128 | 2009 |
| Reactivity patterns of cytochrome P450 enzymes: multifunctionality of the active species, and the two states–two oxidants conundrum S Shaik, H Hirao, D Kumar Natural product reports 24 (3), 533-552, 2007 | 125 | 2007 |
