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Sebastian Kozuch, Ph.D. - Publications

Affiliations: 
Chemistry Ben-Gurion University of the Negev, Be'er Sheva, South District, Israel 
Area:
Computational quantum chemistry, catalysis
Website:
https://tzin.bgu.ac.il/~kozuch/
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75 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2023 Das PJ, Roy A, Nandi A, Neogi I, Diskin-Posner Y, Marks V, Pinkas I, Amer S, Kozuch S, Firer M, Montag M, Grynszpan F. Thioxobimanes. The Journal of Organic Chemistry. PMID 37712568 DOI: 10.1021/acs.joc.3c00873  0.73
2023 Shukla R, Yu D, Mu T, Kozuch S. Yet another perspective on hole interactions, part II: lp-hole lp-hole interactions. Physical Chemistry Chemical Physics : Pccp. PMID 36847568 DOI: 10.1039/d3cp00225j  0.539
2022 Alassad Z, Nandi A, Kozuch S, Milo A. Reactivity and Enantioselectivity in NHC Organocatalysis Provide Evidence for the Complex Role of Modifications at the Secondary Sphere. Journal of the American Chemical Society. PMID 36535039 DOI: 10.1021/jacs.2c08302  0.757
2021 Kozuch S, Karton A, Jalife S, Merino G. Fluxionality by quantum tunnelling: nonclassical 21-homododecahedryl cation rearrangement re-revisited. Chemical Communications (Cambridge, England). 57: 10735-10738. PMID 34585183 DOI: 10.1039/d1cc04036g  0.57
2021 Tarannam N, Shukla R, Kozuch S. Yet another perspective on hole interactions. Physical Chemistry Chemical Physics : Pccp. PMID 34514473 DOI: 10.1039/d1cp03533a  0.624
2021 Kozuch S, Hamlin T, Nandi A, Tarannam N, Rodrigues Silva D, Fonseca Guerra C. Boron Tunneling in the "Weak" Bond-Stretch Isomerization of N-B Lewis Adducts. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 34245098 DOI: 10.1002/cphc.202100505  0.771
2021 Tarannam N, Voelkel MHH, Huber SM, Kozuch S. Chalcogen vs Halogen Bonding Catalysis in a Water-Bridge-Cocatalyzed Nitro-Michael Reaction. The Journal of Organic Chemistry. PMID 34181414 DOI: 10.1021/acs.joc.1c00894  0.636
2021 Kozuch S, Schleif T, Karton A. Quantum mechanical tunnelling: the missing term to achieve sub-kJ mol barrier heights. Physical Chemistry Chemical Physics : Pccp. PMID 33908522 DOI: 10.1039/d1cp01275d  0.597
2020 Sedgi I, Kozuch S. Heavy atom tunnelling on XeF pseudorotation. Physical Chemistry Chemical Physics : Pccp. PMID 32734978 DOI: 10.1039/D0Cp03205K  0.426
2020 Sarkar SK, Solel E, Kozuch S, Abe M. Heavy-Atom Tunneling Processes During Denitrogenation of a Diazabicycloheptene and Ring Closure of Cyclopentane-1,3-diyl Diradical. Stereoselectivity in Tunneling and Matrix Effect. The Journal of Organic Chemistry. PMID 32527076 DOI: 10.1021/Acs.Joc.0C00763  0.414
2020 Nandi A, Sucher A, Tyomkin A, Kozuch S. Ping-pong tunneling reactions, part 2: boron and carbon bell-clapper rearrangement Pure and Applied Chemistry. 92: 39-47. DOI: 10.1515/Pac-2019-0401  0.42
2020 Sedgi I, Kozuch S. Heavy-atom tunnelling in Cu(ii)N6 complexes: theoretical predictions and experimental manifestation Chemical Science. 11: 2828-2833. DOI: 10.1039/D0Sc00160K  0.342
2020 Nandi A, Kozuch S, Kästner J. Comment on “Computational evidence for sulfur atom tunneling in the ring flipping reaction of S4N4” Chemical Physics Letters. 754: 137678. DOI: 10.1016/J.Cplett.2020.137678  0.373
2020 Nandi A, Kozuch S. Frontispiece: History and Future of Dative Bonds Chemistry – a European Journal. 26. DOI: 10.1002/Chem.202080461  0.355
2019 Kozuch S, Nandi A, Solel E. Carbon Tunneling in the Automerization of Cyclo[18]Carbon. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31670421 DOI: 10.1002/Chem.201904929  0.761
2019 Kozuch S, Nandi A. History and Future of Dative Bonds. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31536146 DOI: 10.1002/Chem.201903736  0.762
2019 Deolka S, Tarannam N, Fayzullin RR, Kozuch S, Khaskin E. Unusual rearrangement of modified PNP ligand based Ru complexes relevant to alcohol dehydrogenation catalysis. Chemical Communications (Cambridge, England). PMID 31463509 DOI: 10.1039/C9Cc06024C  0.326
2019 Tzadikov J, Amsellem M, Amlani H, Barrio J, Azoulay A, Volokh M, Kozuch S, Shalom M. Coordination directed growth of transition-metal crystalline carbon composites with controllable metal composition. Angewandte Chemie (International Ed. in English). PMID 31389652 DOI: 10.1002/Anie.201908586  0.315
2019 Solel E, Tarannam N, Kozuch S. Catalysis: energy is the measure of all things. Chemical Communications (Cambridge, England). PMID 30998228 DOI: 10.1039/C9Cc00754G  0.302
2019 Wodrich MD, Sawatlon B, Solel E, Kozuch S, Corminboeuf C. Activity-Based Screening of Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies Acs Catalysis. 9: 5716-5725. DOI: 10.1021/Acscatal.9B00717  0.323
2018 Solel E, Kozuch S. On the Power of Geometry over Tetrel Bonds. Molecules (Basel, Switzerland). 23. PMID 30352983 DOI: 10.3390/Molecules23112742  0.393
2018 Solel E, Kozuch S. Tuning the Spin, Aromaticity, and Quantum Tunneling in Computationally Designed Fulvalenes. The Journal of Organic Chemistry. PMID 30113830 DOI: 10.1021/Acs.Joc.8B01541  0.402
2018 Kozuch S, Nandi A, Sucher A. Ping-Pong Tunneling Reactions: Can Fluoride Jump at Absolute Zero? Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30044526 DOI: 10.1002/Chem.201802782  0.77
2018 Kozuch S. Should "anion-π interactions" be called "anion-σ interactions"? A revision of the origin of some hole-bonds and their nomenclature. Physical Chemistry Chemical Physics : Pccp. 18: 30366-30369. PMID 27781233 DOI: 10.1039/C6Cp06416G  0.36
2018 Rozenberg I, Eivgi O, Frenklah A, Butilkov D, Kozuch S, Goldberg I, Lemcoff NG. Synthesis and Catalytic Properties of Sulfur-Chelated Ruthenium Benzylidenes Bearing a Cyclic (Alkyl)(amino)carbene Ligand Acs Catalysis. 8: 8182-8191. DOI: 10.1021/Acscatal.8B02122  0.329
2017 Nunes CM, Reva I, Kozuch S, McMahon RJ, Fausto R. Photochemistry of 2-Formyl-Phenylnitrene: A Doorway to Heavy-Atom Tunneling of a Benzazirine to a Cyclic Ketenimine. Journal of the American Chemical Society. PMID 29112415 DOI: 10.1021/Jacs.7B10495  0.363
2017 Nandi A, Gerbig D, Schreiner PR, Borden WT, Kozuch S. Isotope-Controlled Selectivity by Quantum Tunneling: Hydrogen Migration versus Ring Expansion in Cyclopropylmethylcarbenes. Journal of the American Chemical Society. PMID 28635268 DOI: 10.1021/Jacs.7B04593  0.743
2017 Butilkov D, Frenklah A, Rozenberg I, Kozuch S, Lemcoff NG. Highly Selective Olefin Metathesis with CAAC-Containing Ruthenium Benzylidenes Acs Catalysis. 7: 7634-7637. DOI: 10.1021/Acscatal.7B02409  0.343
2017 Ivry E, Frenklah A, Ginzburg Y, Levin E, Goldberg I, Kozuch S, Lemcoff NG, Tzur E. Light- and Thermal-Activated Olefin Metathesis of Hindered Substrates Organometallics. 37: 176-181. DOI: 10.1021/Acs.Organomet.7B00677  0.302
2016 Berkovich I, Mavila S, Iliashevsky O, Kozuch S, Lemcoff NG. Single-chain polybutadiene organometallic nanoparticles: an experimental and theoretical study. Chemical Science. 7: 1773-1778. PMID 28936327 DOI: 10.1039/C5Sc04535E  0.336
2016 Kirshenboim O, Kozuch S. How to Twist, Split and Warp a σ-Hole with Hypervalent Halogens. The Journal of Physical Chemistry. A. PMID 27783513 DOI: 10.1021/Acs.Jpca.6B07894  0.374
2016 Brauer B, Kesharwani MK, Kozuch S, Martin JM. The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory. Physical Chemistry Chemical Physics : Pccp. PMID 26950084 DOI: 10.1039/C6Cp00688D  0.655
2015 Kozuch S. Cyclopropenyl Anions: Carbon Tunneling or Diradical Formation? A Contest between Jahn-Teller and Hund. Journal of Chemical Theory and Computation. 11: 3089-95. PMID 26575745 DOI: 10.1021/Acs.Jctc.5B00321  0.389
2015 Kesharwani MK, Kozuch S, Martin JM. Comment on "Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0" [J. Chem. Phys. 136, 174103 (2012)]. The Journal of Chemical Physics. 143: 187101. PMID 26567688 DOI: 10.1063/1.4934819  0.633
2015 Libman A, Shalit H, Vainer Y, Narute S, Kozuch S, Pappo D. Synthetic and Predictive Approach to Unsymmetrical Biphenols by Iron-Catalyzed Chelated Radical-Anion Oxidative Coupling. Journal of the American Chemical Society. 137: 11453-60. PMID 26287435 DOI: 10.1021/Jacs.5B06494  0.305
2015 Kozuch S. On the tunneling instability of a hypercoordinated carbocation. Physical Chemistry Chemical Physics : Pccp. 17: 16688-91. PMID 26072699 DOI: 10.1039/C5Cp02080H  0.395
2015 Tulchinsky Y, Kozuch S, Saha P, Mauda A, Nisnevich G, Botoshansky M, Shimon LJ, Gandelman M. Coordination chemistry of N-heterocyclic nitrenium-based ligands. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 7099-110. PMID 25783449 DOI: 10.1002/Chem.201405526  0.324
2014 Kozuch S. A quantum mechanical "jack in the box": rapid rearrangement of a tetrahedryl-tetrahedrane via heavy atom tunneling. Organic Letters. 16: 4102-5. PMID 25058793 DOI: 10.1021/Ol5017977  0.396
2014 Kozuch S. The reactivity game: theoretical predictions for heavy atom tunneling in adamantyl and related carbenes. Physical Chemistry Chemical Physics : Pccp. 16: 7718-27. PMID 24590008 DOI: 10.1039/C4Cp00115J  0.434
2014 Kozuch S, Bachrach SM, Martin JM. Conformational equilibria in butane-1,4-diol: a benchmark of a prototypical system with strong intramolecular H-bonds. The Journal of Physical Chemistry. A. 118: 293-303. PMID 24328111 DOI: 10.1021/Jp410723V  0.678
2014 Kozuch S. Heavy atom tunneling in the automerization of pentalene and other antiaromatic systems Rsc Advances. 4: 21650-21656. DOI: 10.1039/C4Ra02191F  0.419
2014 Tulchinsky Y, Kozuch S, Saha P, Botoshansky M, Shimon LJW, Gandelman M. Cation-cation bonding in nitrenium metal complexes Chemical Science. 5: 1305-1311. DOI: 10.1039/C3Sc53083C  0.364
2014 Wolters LP, Schyman P, Pavan MJ, Jorgensen WL, Bickelhaupt FM, Kozuch S. The many faces of halogen bonding: A review of theoretical models and methods Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 523-540. DOI: 10.1002/Wcms.1189  0.724
2013 Kozuch S, Martin JM. Halogen Bonds: Benchmarks and Theoretical Analysis. Journal of Chemical Theory and Computation. 9: 1918-31. PMID 26583543 DOI: 10.1021/Ct301064T  0.668
2013 Kozuch S, Hrovat DA, Borden WT. Why is (SiO)(4) calculated to be tetrahedral, whereas (CO)(4) is square planar? A molecular orbital analysis. Journal of the American Chemical Society. 135: 19282-91. PMID 24328213 DOI: 10.1021/Ja409887H  0.536
2013 Kozuch S, Zhang X, Hrovat DA, Borden WT. Calculations on tunneling in the reactions of noradamantyl carbenes. Journal of the American Chemical Society. 135: 17274-7. PMID 24206046 DOI: 10.1021/Ja409176U  0.547
2013 Kozuch S, Martin JM. Spin-component-scaled double hybrids: An extensive search for the best fifth-rung functionals blending DFT and perturbation theory. Journal of Computational Chemistry. 34: 2327-44. PMID 23983204 DOI: 10.1002/Jcc.23391  0.637
2013 Fogueri UR, Kozuch S, Karton A, Martin JM. The melatonin conformer space: benchmark and assessment of wave function and DFT methods for a paradigmatic biological and pharmacological molecule. The Journal of Physical Chemistry. A. 117: 2269-77. PMID 23379303 DOI: 10.1021/Jp312644T  0.72
2013 Fogueri UR, Kozuch S, Karton A, Martin JML. A simple DFT-based diagnostic for nondynamical correlation Theoretical Chemistry Accounts. 132: 1-9. DOI: 10.1007/S00214-012-1291-Y  0.556
2012 Kozuch S, Martin JML. "Turning over" definitions in catalytic cycles Acs Catalysis. 2: 2787-2794. DOI: 10.1021/Cs3005264  0.327
2012 Kozuch S. A refinement of everyday thinking: The energetic span model for kinetic assessment of catalytic cycles Wiley Interdisciplinary Reviews: Computational Molecular Science. 2: 795-815. DOI: 10.1002/Wcms.1100  0.356
2011 Kozuch S, Martin JM. DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections. Physical Chemistry Chemical Physics : Pccp. 13: 20104-7. PMID 21993810 DOI: 10.1039/C1Cp22592H  0.622
2011 Meir R, Kozuch S, Uhe A, Shaik S. How can theory predict the selectivity of palladium-catalyzed cross-coupling of pristine aromatic molecules? Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 7623-31. PMID 21594911 DOI: 10.1002/Chem.201002724  0.653
2011 Kozuch S, Martin JM. The rate-determining step is dead. Long live the rate-determining state! Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 1413-8. PMID 21523880 DOI: 10.1002/Cphc.201100137  0.618
2011 Kozuch S, Martin JM. What makes for a good catalytic cycle? A theoretical study of the SPhos ligand in the Suzuki-Miyaura reaction. Chemical Communications (Cambridge, England). 47: 4935-7. PMID 21442112 DOI: 10.1039/C1Cc10717H  0.633
2011 Musa S, Romm R, Azerraf C, Kozuch S, Gelman D. New possible mode of ligand-metal cooperation in PC(sp3)P pincer complexes. Dalton Transactions (Cambridge, England : 2003). 40: 8760-3. PMID 21431178 DOI: 10.1039/C1Dt10167F  0.316
2011 Uhe A, Kozuch S, Shaik S. Automatic analysis of computed catalytic cycles. Journal of Computational Chemistry. 32: 978-85. PMID 21341293 DOI: 10.1002/Jcc.21669  0.49
2011 Kozuch S, Shaik S. How to conceptualize catalytic cycles? The energetic span model. Accounts of Chemical Research. 44: 101-10. PMID 21067215 DOI: 10.1021/Ar1000956  0.504
2011 Kozuch S, Martin JML. What makes for a bad catalytic cycle? A theoretical study on the suzuki-miyaura reaction within the energetic span model Acs Catalysis. 1: 246-253. DOI: 10.1021/Cs100129U  0.371
2011 Kozuch S, Azerraf C. A Theoretical Study of Hydrogen Transfer Catalyzed by an IrIII PC(sp3)P Pincer Complex Chemcatchem. 3: 1348-1353. DOI: 10.1002/Cctc.201100056  0.372
2010 Kozuch S, Gruzman D, Martin JML. DSD-BLYP: A general purpose double hybrid density functional including spin component scaling and dispersion correction Journal of Physical Chemistry C. 114: 20801-20808. DOI: 10.1021/Jp1070852  0.31
2010 Kozuch S, Shaik S. Defining the optimal inductive and steric requirements for a cross-coupling catalyst using the energetic span model Journal of Molecular Catalysis a: Chemical. 324: 120-126. DOI: 10.1016/J.Molcata.2010.02.022  0.508
2009 Carvajal MA, Kozuch S, Shaik S. Factors controlling the selective hydroformylation of internal alkenes to linear aldehydes. 1. the isomerization step Organometallics. 28: 3656-3665. DOI: 10.1021/Om801166X  0.497
2009 Kozuch S, Lee SE, Shaik S. Theoretical analysis of the catalytic cycle of a nickel cross-coupling process: Application of the energetic span model Organometallics. 28: 1303-1308. DOI: 10.1021/Om800772G  0.487
2008 Kozuch S, Shaik S. Kinetic-quantum chemical model for catalytic cycles: the Haber-Bosch process and the effect of reagent concentration. The Journal of Physical Chemistry. A. 112: 6032-41. PMID 18537227 DOI: 10.1021/Jp8004772  0.496
2006 Cohen S, Kozuch S, Hazan C, Shaik S. Does substrate oxidation determine the regioselectivity of cyclohexene and propene oxidation by cytochrome p450? Journal of the American Chemical Society. 128: 11028-9. PMID 16925412 DOI: 10.1021/Ja063269C  0.732
2006 Kozuch S, Shaik S. A combined kinetic-quantum mechanical model for assessment of catalytic cycles: application to cross-coupling and Heck reactions. Journal of the American Chemical Society. 128: 3355-65. PMID 16522117 DOI: 10.1021/Ja0559146  0.438
2006 Ahlquist M, Kozuch S, Shaik S, Tanner D, Norrby PO. On the performance of continuum solvation models for the solvation energy of small anions Organometallics. 25: 45-47. DOI: 10.1021/Om0508278  0.457
2005 Kozuch S, Leifels T, Meyer D, Sbaragli L, Shaik S, Woggon WD. New synthetic models of cytochrome P450: How different are they from the natural species? Synlett. 675-684. DOI: 10.1055/S-2005-863724  0.461
2005 Kozuch S, Amatore C, Jutand A, Shaik S. 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 Organometallics. 24: 2319-2330. DOI: 10.1021/Om050160P  0.463
2004 Kozuch S, Shaik S, Jutand A, Amatore C. Active anionic zero-valent palladium catalysts: characterization by density functional calculations. Chemistry (Weinheim An Der Bergstrasse, Germany). 10: 3072-80. PMID 15214091 DOI: 10.1002/Chem.200306056  0.47
2004 Amatore C, Jutand A, Lemaître F, Ricard JL, Kozuch S, Shaik S. Formation of anionic palladium(0) complexes ligated by the trifluoroacetate ion and their reactivity in oxidative addition Journal of Organometallic Chemistry. 689: 3728-3734. DOI: 10.1016/J.Jorganchem.2004.05.012  0.425
2004 Shaik S, Cohen S, de Visser S, Sharma P, Kumar D, Kozuch S, Ogliaro F, Danovich D. The“Rebound Controversy”: An Overview and Theoretical Modeling of the Rebound Step in C−H Hydroxylation by Cytochrome P450 European Journal of Inorganic Chemistry. 2004: 207-226. DOI: 10.1002/ejic.200300448  0.694
2004 Shaik S, Cohen S, de Visser SP, Sharma PK, Kumar D, Kozuch S, Ogliaro F, Danovich D. The “Rebound Controversy”: An Overview and Theoretical Modeling of the Rebound Step in C—H Hydroxylation by Cytochrome P450 Cheminform. 35. DOI: 10.1002/Ejic.200300448  0.769
2004 Shaik S, Cohen S, De Visser SP, Sharma PK, Kumar D, Kozuch S, Ogliaro F, Danovich D. The "Rebound Controversy": An Overview and Theoretical Modeling of the Rebound Step in C-H Hydroxylation by Cytochrome P450 European Journal of Inorganic Chemistry. 207-226.  0.733
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