| Mechanism of oxidation reactions catalyzed by cytochrome P450 enzymes B Meunier, SP De Visser, S Shaik Chemical reviews 104 (9), 3947-3980, 2004 | 2440 | 2004 |
| How to conceptualize catalytic cycles? The energetic span model S Kozuch, S Shaik Accounts of Chemical Research 44 (2), 101-110, 2011 | 1174 | 2011 |
| Theoretical perspective on the structure and mechanism of cytochrome P450 enzymes S Shaik, D Kumar, SP de Visser, A Altun, W Thiel Chemical reviews 105 (6), 2279-2328, 2005 | 1170 | 2005 |
| Two-State Reactivity as a New Concept in Organometallic Chemistry D Schröder, S Shaik, H Schwarz Accounts of chemical research 33 (3), 139-145, 2000 | 1143 | 2000 |
| P450 Enzymes: Their Structure, Reactivity, and Selectivity Modeled by QM/MM Calculations S Shaik, S Cohen, Y Wang, H Chen, D Kumar, W Thiel Chemical reviews 110 (2), 949-1017, 2010 | 909 | 2010 |
| Theoretical Aspects of Physical Organic Chemistry. The SN2 Mechanism SS Shaik, HB Schlegel, S Wolfe Wiley, New S, 1992 | 672* | 1992 |
| A chemist's guide to valence bond theory SS Shaik, PC Hiberty John Wiley & Sons, 2008 | 535 | 2008 |
| 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 | 499 | 2007 |
| A combined kinetic− quantum mechanical model for assessment of catalytic cycles: Application to cross-coupling and Heck reactions S Kozuch, S Shaik Journal of the American Chemical Society 128 (10), 3355-3365, 2006 | 452 | 2006 |
| A model “rebound” mechanism of hydroxylation by cytochrome P450: stepwise and effectively concerted pathways, and their reactivity patterns F Ogliaro, N Harris, S Cohen, M Filatov, SP de Visser, S Shaik Journal of the American Chemical Society 122 (37), 8977-8989, 2000 | 428 | 2000 |
| Electronic Structure Makes a Difference: Cytochrome P‐450 Mediated Hydroxylations of Hydrocarbons as a Two‐State Reactivity Paradigm S Shaik, M Filatov, D Schröder, H Schwarz Chemistry–A European Journal 4 (2), 193-199, 1998 | 399 | 1998 |
| A qualitative valence-bond approach to organic reactivity A Pross, SS Shaik Accounts of Chemical Research 16 (10), 363-370, 1983 | 392 | 1983 |
| What happens to molecules as they react? A valence bond approach to reactivity SS Shaik Journal of the American Chemical Society 103 (13), 3692-3701, 1981 | 387 | 1981 |
| 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 | 378 | 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 | 352 | 2006 |
| VB diagrams and chemical reactivity S Shaik, A Shurki Angew. Chem. Int. Ed 38, 586-625, 1999 | 346* | 1999 |
| Two-state reactivity mechanisms of hydroxylation and epoxidation by cytochrome P-450 revealed by theory S Shaik, SP De Visser, F Ogliaro, H Schwarz, D Schröder Current opinion in chemical biology 6 (5), 556-567, 2002 | 338 | 2002 |
| Electronic structures and gas-phase reactivities of cationic late-transition-metal oxides A Fiedler, D Schroeder, S Shaik, H Schwarz Journal of the American Chemical Society 116 (23), 10734-10741, 1994 | 334 | 1994 |
| Two‐state reactivity in organometallic gas‐phase ion chemistry S Shaik, D Danovich, A Fiedler, D Schröder, H Schwarz Helvetica chimica acta 78 (6), 1393-1407, 1995 | 332 | 1995 |
| The Collage of SN2 Reactivity Patterns: A State Correlation Diagram Model SS SHAIK Progress in physical organic chemistry 15, 197, 2009 | 330 | 2009 |
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