| How to conceptualize catalytic cycles? The energetic span model S Kozuch, S Shaik Accounts of chemical research 44 (2), 101-110, 2011 | 1711 | 2011 |
| “Turning over” definitions in catalytic cycles S Kozuch, JML Martin Acs Catalysis 2 (12), 2787-2794, 2012 | 615 | 2012 |
| 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 | 566 | 2006 |
| Halogen bonds: Benchmarks and theoretical analysis S Kozuch, JML Martin Journal of chemical theory and computation 9 (4), 1918-1931, 2013 | 537 | 2013 |
| DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections S Kozuch, JML Martin Physical Chemistry Chemical Physics 13 (45), 20104-20107, 2011 | 529 | 2011 |
| DSD-BLYP: A general purpose double hybrid density functional including spin component scaling and dispersion correction S Kozuch, D Gruzman, JML Martin The Journal of Physical Chemistry C 114 (48), 20801-20808, 2010 | 405 | 2010 |
| Spin‐component‐scaled double hybrids: an extensive search for the best fifth‐rung functionals blending DFT and perturbation theory S Kozuch, JML Martin Journal of Computational Chemistry 34 (27), 2327-2344, 2013 | 400 | 2013 |
| Kinetic-Quantum chemical model for catalytic cycles: the Haber− Bosch process and the effect of reagent concentration S Kozuch, S Shaik The Journal of Physical Chemistry A 112 (26), 6032-6041, 2008 | 359 | 2008 |
| Automatic analysis of computed catalytic cycles A Uhe, S Kozuch, S Shaik Journal of computational chemistry 32 (5), 978-985, 2011 | 304 | 2011 |
| What makes for a good catalytic cycle? A theoretical study of the role of an anionic palladium (0) complex in the cross-coupling of an aryl halide with an anionic nucleophile S Kozuch, C Amatore, A Jutand, S Shaik Organometallics 24 (10), 2319-2330, 2005 | 262 | 2005 |
| A refinement of everyday thinking: the energetic span model for kinetic assessment of catalytic cycles S Kozuch Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (5), 795-815, 2012 | 258 | 2012 |
| The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory B Brauer, MK Kesharwani, S Kozuch, JML Martin Physical Chemistry Chemical Physics 18 (31), 20905-20925, 2016 | 252 | 2016 |
| The many faces of halogen bonding: A review of theoretical models and methods LP Wolters, P Schyman, MJ Pavan, WL Jorgensen, FM Bickelhaupt, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (6), 523-540, 2014 | 237 | 2014 |
| Selective Aerobic Oxidation of Methylarenes to Benzaldehydes Catalyzed by N‐Hydroxyphthalimide and Cobalt (II) Acetate in Hexafluoropropan‐2‐ol E Gaster, S Kozuch, D Pappo Angewandte Chemie International Edition 56 (21), 5912-5915, 2017 | 203 | 2017 |
| The rate‐determining step is dead. Long live the rate‐determining state! S Kozuch, JML Martin ChemPhysChem 12 (8), 1413-1418, 2011 | 189 | 2011 |
| What makes for a bad catalytic cycle? A theoretical study on the Suzuki− Miyaura reaction within the energetic span model S Kozuch, JML Martin ACS Catalysis 1 (4), 246-253, 2011 | 175 | 2011 |
| Synthetic and predictive approach to unsymmetrical biphenols by iron-catalyzed chelated radical–anion oxidative coupling A Libman, H Shalit, Y Vainer, S Narute, S Kozuch, D Pappo Journal of the American Chemical Society 137 (35), 11453-11460, 2015 | 167 | 2015 |
| The “rebound controversy”: an overview and theoretical modeling of the rebound step in C− H hydroxylation by cytochrome P450 S Shaik, S Cohen, SP De Visser, PK Sharma, D Kumar, S Kozuch, ... European Journal of Inorganic Chemistry 2004 (2), 207-226, 2004 | 143 | 2004 |
| A simple DFT-based diagnostic for nondynamical correlation UR Fogueri, S Kozuch, A Karton, JML Martin Theoretical Chemistry Accounts 132, 1-9, 2013 | 139 | 2013 |
| Active anionic zero‐valent palladium catalysts: characterization by density functional calculations S Kozuch, S Shaik, A Jutand, C Amatore Chemistry–A European Journal 10 (12), 3072-3080, 2004 | 133 | 2004 |
