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Sebastian Kozuch
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Year
How to conceptualize catalytic cycles? The energetic span model
S Kozuch, S Shaik
Accounts of chemical research 44 (2), 101-110, 2011
15292011
“Turning over” definitions in catalytic cycles
S Kozuch, JML Martin
Acs Catalysis 2 (12), 2787-2794, 2012
5312012
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
5182006
Halogen bonds: Benchmarks and theoretical analysis
S Kozuch, JML Martin
Journal of chemical theory and computation 9 (4), 1918-1931, 2013
4932013
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
4722011
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
3782010
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
3602013
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
3332008
Automatic analysis of computed catalytic cycles
A Uhe, S Kozuch, S Shaik
Journal of computational chemistry 32 (5), 978-985, 2011
2872011
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
2572005
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
2332012
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
2282016
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
2162014
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
1872017
The Rate‐Determining Step is Dead. Long Live the Rate‐Determining State!
S Kozuch, JML Martin
ChemPhysChem 12 (8), 1413-1418, 2011
1752011
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
1582011
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
1572015
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
1382004
A simple DFT-based diagnostic for nondynamical correlation
UR Fogueri, S Kozuch, A Karton, JML Martin
Theoretical Chemistry Accounts 132, 1-9, 2013
1282013
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
1282004
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Articles 1–20