All Stories

  1. The many faces of halogen bonding: a review of theoretical models and methods

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, June 2014, Wiley

    Dr Sebastian Kozuch, Professor Matthias Bickelhaupt

  2. Cation–cation bonding in nitrenium metal complexes

    Article • Chemical Science, January 2014, Royal Society of Chemistry

    Dr Sebastian Kozuch

  3. Heavy atom tunneling in the automerization of pentalene and other antiaromatic systems

    Article • RSC Advances, January 2014, Royal Society of Chemistry

    Dr Sebastian Kozuch

  4. Conformational Equilibria in Butane-1,4-diol: A Benchmark of a Prototypical System with Strong Intramolecular H-bonds

    Article • The Journal of Physical Chemistry A, December 2013, American Chemical Society (ACS)

    Dr Sebastian Kozuch

  5. Why Is (SiO)4 Calculated To Be Tetrahedral, Whereas (CO)4 Is Square Planar? A Molecular Orbital Analysis

    Article • Journal of the American Chemical Society, December 2013, American Chemical Society (ACS)

    Dr Sebastian Kozuch

  6. Calculations on Tunneling in the Reactions of Noradamantyl Carbenes

    Article • Journal of the American Chemical Society, November 2013, American Chemical Society (ACS)

    Dr Sebastian Kozuch

  7. Spin‐component‐scaled double hybrids: An extensive search for the best fifth‐rung functionals blending DFT and perturbation theory

    Article • Journal of Computational Chemistry, August 2013, Wiley

    Dr Sebastian Kozuch

  8. Halogen Bonds: Benchmarks and Theoretical Analysis

    Article • Journal of Chemical Theory and Computation, March 2013, American Chemical Society (ACS)

    Dr Sebastian Kozuch

  9. The Melatonin Conformer Space: Benchmark and Assessment of Wave Function and DFT Methods for a Paradigmatic Biological and Pharmacological Molecule

    Article • The Journal of Physical Chemistry A, March 2013, American Chemical Society (ACS)

    Dr Sebastian Kozuch, Uma Fogueri

  10. Reply to Comment on “‘Turning Over’ Definitions in Catalytic Cycles”

    Article • ACS Catalysis, February 2013, American Chemical Society (ACS)

    Dr Sebastian Kozuch

  11. A simple DFT-based diagnostic for nondynamical correlation

    Article • Theoretical Chemistry Accounts, December 2012, Springer Science + Business Media

    Dr Sebastian Kozuch, Uma Fogueri

  12. A simple DFT-based diagnostic for nondynamical correlation

    Article • December 2012, Springer Science + Business Media

    Dr Sebastian Kozuch

  13. “Turning Over” Definitions in Catalytic Cycles

    Article • ACS Catalysis, November 2012, American Chemical Society (ACS)

    Dr Sebastian Kozuch

  14. A refinement of everyday thinking: the energetic span model for kinetic assessment of catalytic cycles

    Article • Wiley Interdisciplinary Reviews Computational Molecular Science, April 2012, Wiley

    Dr Sebastian Kozuch

  15. A Theoretical Study of Hydrogen Transfer Catalyzed by an IrIII PC(sp3)P Pincer Complex

    Article • ChemCatChem, June 2011, Wiley

    Dr Sebastian Kozuch

  16. How Can Theory Predict the Selectivity of Palladium‐Catalyzed Cross‐Coupling of Pristine Aromatic Molecules?

    Article • Chemistry - A European Journal, May 2011, Wiley

    Dr Sebastian Kozuch

  17. The Rate‐Determining Step is Dead. Long Live the Rate‐Determining State!

    Article • ChemPhysChem, April 2011, Wiley

    Dr Sebastian Kozuch

  18. What Makes for a Bad Catalytic Cycle? A Theoretical Study on the Suzuki−Miyaura Reaction within the Energetic Span Model

    Article • ACS Catalysis, February 2011, American Chemical Society (ACS)

    Dr Sebastian Kozuch

  19. What makes for a good catalytic cycle? A theoretical study of the SPhos ligand in the Suzuki–Miyaura reaction

    Article • Chemical Communications, January 2011, Royal Society of Chemistry

    Dr Sebastian Kozuch

  20. DSD-PBEP86: in search of the best double-hybrid DFT with spin-component scaled MP2 and dispersion corrections

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Dr Sebastian Kozuch

  21. New possible mode of ligand–metal cooperation in PC(sp3)P pincer complexes

    Article • Dalton Transactions, January 2011, Royal Society of Chemistry

    Dr Sebastian Kozuch

  22. Automatic analysis of computed catalytic cycles

    Article • Journal of Computational Chemistry, November 2010, Wiley

    Dr Sebastian Kozuch

  23. How to Conceptualize Catalytic Cycles? The Energetic Span Model

    Article • Accounts of Chemical Research, November 2010, American Chemical Society (ACS)

    Dr Sebastian Kozuch

  24. DSD-BLYP: A General Purpose Double Hybrid Density Functional Including Spin Component Scaling and Dispersion Correction

    Article • The Journal of Physical Chemistry C, October 2010, American Chemical Society (ACS)

    Dr Sebastian Kozuch

  25. Defining the optimal inductive and steric requirements for a cross-coupling catalyst using the energetic span model☆

    Article • Journal of Molecular Catalysis A Chemical, June 2010, Elsevier

    Dr Sebastian Kozuch

  26. Factors Controlling the Selective Hydroformylation of Internal Alkenes to Linear Aldehydes. 1. The Isomerization Step

    Article • Organometallics, June 2009, American Chemical Society (ACS)

    Dr Sebastian Kozuch

  27. Theoretical Analysis of the Catalytic Cycle of a Nickel Cross-Coupling Process: Application of the Energetic Span Model

    Article • Organometallics, January 2009, American Chemical Society (ACS)

    Dr Sebastian Kozuch

  28. Kinetic-Quantum Chemical Model for Catalytic Cycles: The Haber−Bosch Process and the Effect of Reagent Concentration

    Article • The Journal of Physical Chemistry A, June 2008, American Chemical Society (ACS)

    Dr Sebastian Kozuch

  29. Does Substrate Oxidation Determine the Regioselectivity of Cyclohexene and Propene Oxidation by Cytochrome P450?

    Article • Journal of the American Chemical Society, August 2006, American Chemical Society (ACS)

    Dr Sebastian Kozuch

  30. A Combined Kinetic−Quantum Mechanical Model for Assessment of Catalytic Cycles:  Application to Cross-Coupling and Heck Reactions

    Article • Journal of the American Chemical Society, February 2006, American Chemical Society (ACS)

    Dr Sebastian Kozuch

  31. On the Performance of Continuum Solvation Models for the Solvation Energy of Small Anions

    Article • Organometallics, November 2005, American Chemical Society (ACS)

    Dr Sebastian Kozuch

  32. 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

    Article • Organometallics, April 2005, American Chemical Society (ACS)

    Dr Sebastian Kozuch

  33. New Synthetic Models of Cytochrome P450: How Different Are They from the Natural Species?

    Article • Synlett, January 2005, Thieme Publishing Group

    Dr Sebastian Kozuch

  34. Formation of anionic palladium(0) complexes ligated by the trifluoroacetate ion and their reactivity in oxidative addition

    Article • Journal of Organometallic Chemistry, November 2004, Elsevier

    Dr Sebastian Kozuch

  35. Active Anionic Zero‐Valent Palladium Catalysts: Characterization by Density Functional Calculations

    Article • Chemistry - A European Journal, June 2004, Wiley

    Dr Sebastian Kozuch

  36. The “Rebound Controversy”: An Overview and Theoretical Modeling of the Rebound Step in C—H Hydroxylation by Cytochrome P450

    Article • ChemInform, March 2004, Wiley

    Dr Sebastian Kozuch

  37. The “Rebound Controversy”: An Overview and Theoretical Modeling of the Rebound Step in C−H Hydroxylation by Cytochrome P450

    Article • European Journal of Inorganic Chemistry, January 2004, Wiley

    Dr Sebastian Kozuch