| Artigo em revista |
- Ashim Nandi; Adam Sucher; Anat Tyomkin; Sebastian Kozuch. "Ping-pong tunneling reactions, part 2: boron and carbon bell-clapper
rearrangement". Pure and Applied Chemistry 92 1 (2020): 39-47. https://doi.org/10.1515/pac-2019-0401.
10.1515/pac-2019-0401
- Ashim Nandi; Sebastian Kozuch. "Frontispiece: History and Future of Dative Bonds". Chemistry – A European Journal 26
4 (2020): https://doi.org/10.1002/chem.202080461.
10.1002/chem.202080461
- Ashim Nandi; Sebastian Kozuch. "History and Future of Dative Bonds". Chemistry – A European Journal 26 4 (2020): 759-772.
https://doi.org/10.1002/chem.201903736.
10.1002/chem.201903736
- Ashim Nandi; Ephrath Solel; Sebastian Kozuch. "Carbon Tunneling in the Automerization of Cyclo[18]carbon". Chemistry –
A European Journal (2020): https://doi.org/10.1002/chem.201904929.
10.1002/chem.201904929
- Itzhak Sedgi; Sebastian Kozuch. "Heavy-atom tunnelling in Cu(ii)N6 complexes: theoretical predictions and experimental manifestation".
Chemical Science (2020): https://doi.org/10.1039/D0SC00160K.
10.1039/D0SC00160K
- Matthew D. Wodrich; Boodsarin Sawatlon; Ephrath Solel; Sebastian Kozuch; Clémence Corminboeuf. "Activity-Based Screening of
Homogeneous Catalysts through the Rapid Assessment of Theoretically Derived Turnover Frequencies". ACS Catalysis 9
6 (2019): 5716-5725. https://doi.org/10.1021/acscatal.9b00717.
10.1021/acscatal.9b00717
- Alexander Frenklah; Ziv Treigerman; Yoel Sasson; Sebastian Kozuch. "Formic Acid Dehydrogenation by Ruthenium Catalyst - Computational
and Kinetic Analysis with the Energy Span Model". European Journal of Organic Chemistry 2019 2-3 (2019): 591-597. https://doi.org/10.1002/ejoc.201801226.
10.1002/ejoc.201801226
- Ephrath Solel; Naziha Tarannam; Sebastian Kozuch. "Catalysis: energy is the measure of all things". Chemical Communications
(2019): https://doi.org/10.1039/C9CC00754G.
10.1039/C9CC00754G
- Shubham Deolka; Naziha Tarannam; Robert R. Fayzullin; Sebastian Kozuch; Eugene Khaskin. "Unusual rearrangement of modified
PNP ligand based Ru complexes relevant to alcohol dehydrogenation catalysis". Chemical Communications (2019): https://doi.org/10.1039/C9CC06024C.
10.1039/C9CC06024C
- Ashim Nandi; Adam Sucher; Sebastian Kozuch. "Ping-Pong Tunneling Reactions: Can Fluoride Jump at Absolute Zero?". Chemistry
- A European Journal 24 61 (2018): 16348-16355. https://doi.org/10.1002/chem.201802782.
10.1002/chem.201802782
- Ephrath Solel; Sebastian Kozuch. "On the Power of Geometry over Tetrel Bonds". Molecules (2018): https://doi.org/10.3390/molecules23112742.
10.3390/molecules23112742
- Ephrath Solel; Sebastian Kozuch. "Tuning the Spin, Aromaticity, and Quantum Tunneling in Computationally Designed Fulvalenes".
The Journal of Organic Chemistry (2018): https://doi.org/10.1021/acs.joc.8b01541.
10.1021/acs.joc.8b01541
- Illya Rozenberg; Or Eivgi; Alexander Frenklah; Danielle Butilkov; Sebastian Kozuch; Israel Goldberg; N. Gabriel Lemcoff. "Synthesis
and Catalytic Properties of Sulfur-Chelated Ruthenium Benzylidenes Bearing a Cyclic (Alkyl)(amino)carbene Ligand". ACS
Catalysis (2018): 8182-8191. https://doi.org/10.1021/acscatal.8b02122.
10.1021/acscatal.8b02122
- Or Eivgi; Stefano Guidone; Alexander Frenklah; Sebastian Kozuch; Israel Goldberg; N. Gabriel Lemcoff. "Photoactivation of
Ruthenium Phosphite Complexes for Olefin Metathesis". ACS Catalysis (2018): 6413-6418. https://doi.org/10.1021/acscatal.8b01637.
10.1021/acscatal.8b01637
- Elisa Ivry; Alexander Frenklah; Yakov Ginzburg; Efrat Levin; Israel Goldberg; Sebastian Kozuch; N. Gabriel Lemcoff; Eyal Tzur.
"Light- and Thermal-Activated Olefin Metathesis of Hindered Substrates". Organometallics (2018): https://doi.org/10.1021/acs.organomet.7b00677.
10.1021/acs.organomet.7b00677
- V. Angarov; S. Kozuch. "On the s, p and d hole interactions: a molecular orbital overview". New Journal of Chemistry
(2018): https://doi.org/10.1039/C7NJ03632A.
10.1039/C7NJ03632A
- Cláudio M. Nunes; Igor Reva; Sebastian Kozuch; Robert J. McMahon; Rui Fausto. "Photochemistry of 2-Formylphenylnitrene: A
Doorway to Heavy-Atom Tunneling of a Benzazirine to a Cyclic Ketenimine". Journal of the American Chemical Society
(2017): https://doi.org/10.1021/jacs.7b10495.
10.1021/jacs.7b10495
- Danielle Butilkov; Alexander Frenklah; Illya Rozenberg; Sebastian Kozuch; N. Gabriel Lemcoff. "Highly Selective Olefin Metathesis
with CAAC-Containing Ruthenium Benzylidenes". ACS Catalysis 7 11 (2017): 7634-7637. https://doi.org/10.1021/acscatal.7b02409.
10.1021/acscatal.7b02409
- Ashim Nandi; Dennis Gerbig; Peter R. Schreiner; Weston Thatcher Borden; Sebastian Kozuch. "Isotope-Controlled Selectivity
by Quantum Tunneling: Hydrogen Migration versus Ring Expansion in Cyclopropylmethylcarbenes". Journal of the American Chemical
Society 139 27 (2017): 9097-9099. https://doi.org/10.1021/jacs.7b04593.
10.1021/jacs.7b04593
- Inbal Berkovich; Sudheendran Mavila; Olga Iliashevsky; Sebastian Kozuch; N. Gabriel Lemcoff. "Single-chain polybutadiene organometallic
nanoparticles: an experimental and theoretical study". Chemical Science 7 3 (2016): 1773-1778. https://doi.org/10.1039/C5SC04535E.
10.1039/C5SC04535E
- S. Kozuch. "Should “anion–p interactions” be called “anion–s interactions”? A revision of the origin of some hole-bonds and
their nomenclature". Physical Chemistry Chemical Physics 18 44 (2016): 30366-30369. https://doi.org/10.1039/C6CP06416G.
10.1039/C6CP06416G
- Brina Brauer; Manoj K. Kesharwani; Sebastian Kozuch; Jan M. L. Martin. "The S66x8 benchmark for noncovalent interactions revisited:
explicitly correlated ab initio methods and density functional theory". Physical Chemistry Chemical Physics 18 31 (2016):
20905-20925. https://doi.org/10.1039/C6CP00688D.
10.1039/C6CP00688D
- Sebastian Kozuch. "On the tunneling instability of a hypercoordinated carbocation". Physical Chemistry Chemical Physics
17 26 (2015): 16688-16691. https://doi.org/10.1039/C5CP02080H.
10.1039/C5CP02080H
- Kozuch, Sebastian. "Heavy atom tunneling in the automerization of pentalene and other antiaromatic systems". Rsc Advances
4 41 (2014): 21650-21656.
10.1039/c4ra02191f
- Wolters, Lando P.; Schyman, Patric; Pavan, Mariela J.; Jorgensen, William L.; Bickelhaupt, F. Matthias; Kozuch, Sebastian.
"The many faces of halogen bonding: a review of theoretical models and methods". Wiley Interdisciplinary Reviews-Computational
Molecular Science 4 6 (2014): 523-540.
10.1002/wcms.1189
- Kozuch, Sebastian. "A Quantum Mechanical "Jack in the Box": Rapid Rearrangement of a Tetrahedryl-Tetrahedrane via Heavy Atom
Tunneling". Organic Letters 16 16 (2014): 4102-4105.
10.1021/ol5017977
- Kozuch, Sebastian; Bachrach, Steven M.; Martin, Jan M. L.. "Conformational Equilibria in Butane-1,4-diol: A Benchmark of a
Prototypical System with Strong Intramolecular H-bonds". Journal of Physical Chemistry a 118 1 (2014): 293-303.
10.1021/jp410723v
- Tulchinsky, Yuri; Kozuch, Sebastian; Saha, Prasenjit; Botoshansky, Mark; Shimon, Linda J. W.; Gandelman, Mark. "Cation-cation
bonding in nitrenium metal complexes". Chemical Science 5 4 (2014): 1305-1311.
10.1039/c3sc53083c
- Kozuch, S.. "The reactivity game: theoretical predictions for heavy atom tunneling in adamantyl and related carbenes". Physical
chemistry chemical physics : PCCP 16 17 (2014): 7718-27.
10.1039/c4cp00115j
- Kozuch, Sebastian; Hrovat, David A.; Borden, Weston Thatcher. "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 51 (2013): 19282-19291.
10.1021/ja409887h
- Kozuch, Sebastian; Martin, Jan M. L.. "Spin-Component-Scaled Double Hybrids: An Extensive Search for the Best Fifth-Rung Functionals
Blending DFT and Perturbation Theory". Journal of Computational Chemistry 34 27 (2013): 2327-2344.
10.1002/jcc.23391
- Kozuch, Sebastian; Martin, Jan M. L.. "Halogen Bonds: Benchmarks and Theoretical Analysis". Journal of Chemical Theory
and Computation 9 4 (2013): 1918-1931.
10.1021/ct301064t
- Fogueri, Uma R.; Kozuch, Sebastian; Karton, Amir; Martin, Jan M. L.. "A simple DFT-based diagnostic for nondynamical correlation".
Theoretical Chemistry Accounts 132 1 (2013):
10.1007/s00214-012-1291-y
- Fogueri, Uma R.; Kozuch, Sebastian; Karton, Amir; Martin, Jan M. L.. "The Melatonin Conformer Space: Benchmark and Assessment
of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule". Journal of Physical Chemistry
A 117 10 (2013): 2269-2277.
10.1021/jp312644t
- Kozuch, Sebastian. "Reply to Comment on "'Turning Over' Definitions in Catalytic Cycles"". Acs Catalysis 3 3 (2013):
380-380.
10.1021/cs4000415
- Kozuch, Sebastian; Zhang, Xue; Hrovat, David A.; Borden, Weston Thatcher. "Calculations on Tunneling in the Reactions of Noradamantyl
Carbenes". Journal of the American Chemical Society 135 46 (2013): 17274-17277.
10.1021/ja409176u
- Kozuch, Sebastian; Martin, Jan M. L.. ""Turning Over" Definitions in Catalytic Cycles". Acs Catalysis 2 12 (2012):
2787-2794.
10.1021/cs3005264
- Kozuch, Sebastian. "A refinement of everyday thinking: the energetic span model for kinetic assessment of catalytic cycles".
Wiley Interdisciplinary Reviews-Computational Molecular Science 2 5 (2012): 795-815.
10.1002/wcms.1100
- Kozuch, S; Martin, JML. "The Rate-Determining Step is Dead. Long Live the Rate-Determining State!". Chemphyschem 12
8 (2011): 1413-1418.
10.1002/cphc.201100137
- Musa, Sanaa; Romm, Ronit; Azerraf, Clarite; Kozuch, Sebastian; Gelman, Dmitri. "New possible mode of ligand-metal cooperation
in PC(sp(3))P pincer complexes". Dalton Transactions 40 35 (2011): 8760-8763.
10.1039/c1dt10167f
- Kozuch, S; Martin, JML. "What makes for a good catalytic cycle? A theoretical study of the SPhos ligand in the Suzuki-Miyaura
reaction". Chemical Communications 47 17 (2011): 4935-4937.
10.1039/c1cc10717h
- 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 4 (2011): 246-253.
10.1021/cs100129u
- Uhe, A; Kozuch, S; Shaik, S. "Automatic Analysis of Computed Catalytic Cycles". Journal of Computational Chemistry
32 5 (2011): 978-985.
10.1002/jcc.21669
- Kozuch, S; Shaik, S. "How to Conceptualize Catalytic Cycles? The Energetic Span Model". Accounts of Chemical Research
44 2 (2011): 101-110.
10.1021/ar1000956
- Meir, Rinat; Kozuch, Sebastian; Uhe, Andreas; Shaik, Sason. "How Can Theory Predict the Selectivity of Palladium-Catalyzed
Cross-Coupling of Pristine Aromatic Molecules?". Chemistry-a European Journal 17 27 (2011): 7623-7631.
10.1002/chem.201002724
- Kozuch, Sebastian; Azerraf, Clarite. "A Theoretical Study of Hydrogen Transfer Catalyzed by an Ir(III) PC(sp(3))P Pincer Complex".
Chemcatchem 3 8 (2011): 1348-1353.
10.1002/cctc.201100056
- 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 48 (2010): 20801-20808.
10.1021/jp1070852
- 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 1-2 (2010): 120-126.
10.1016/j.molcata.2010.02.022
- 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 5 (2009): 1303-1308.
10.1021/om800772g
- CARVAJAL, MA; KOZUCH, S; SHAIK, S. "Factors Controlling the Selective Hydroformylation of Internal Alkenes to Linear Aldehydes.
1. The Isomerization Step". ORGANOMETALLICS 28 13 (2009): 3656-3665.
10.1021/om801166x
- KOZUCH, S; SHAIK, S. "Kinetic-quantum chemical model for catalytic cycles: The Haber-Bosch process and the effect of reagent
concentration". JOURNAL OF PHYSICAL CHEMISTRY A 112 26 (2008): 6032-6041.
10.1021/jp8004772
- 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 10 (2006): 3355-3365.
10.1021/ja0559146
- 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 1 (2006): 45-47.
10.1021/om0508278
- 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 34 (2006): 11028-11029.
10.1021/ja063269c
- 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 10 (2005): 2319-2330.
10.1021/om050160p
- 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 4 (2005): 675-684.
10.1055/s-2005-863724
- 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 2 (2004): 207-226.
10.1002/ejic.200300448
- AMATORE, C; JUTAND, A; LEMAITRE, 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 23
(2004): 3728-3734.
10.1016/j.jorganchem.2004.05.012
- KOZUCH, S; SHAIK, S; JUTAND, A; AMATORE, C. "Active anionic zero-valent palladium catalysts: Characterization by density functional
calculations". CHEMISTRY-A EUROPEAN JOURNAL 10 12 (2004): 3072-3080.
10.1002/chem.200306056
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