All Stories

  1. Formation and local structure of framework Al Lewis sites in beta zeolites

    Article • The Journal of Chemical Physics, March 2022, American Institute of Physics

    Dr Stepan Sklenak

  2. NMR crystallography of monovalent cations in inorganic matrixes: Li+ siting and the local structure of Li+ sites in ferrierites

    Article • Chemical Communications, January 2015, Royal Society of Chemistry

    Dr Stepan Sklenak

  3. Structure of Framework Aluminum Lewis Sites and Perturbed Aluminum Atoms in Zeolites as Determined by27Al{1H} REDOR (3Q) MAS NMR Spectroscopy and DFT/Molecular Mechanics

    Article • Angewandte Chemie International Edition, November 2014, Wiley

    Dr Stepan Sklenak

  4. Structure of Framework Aluminum Lewis Sites and Perturbed Aluminum Atoms in Zeolites as Determined by27Al{1H} REDOR (3Q) MAS NMR Spectroscopy and DFT/Molecular Mechanics

    Article • Angewandte Chemie, November 2014, Wiley

    Dr Stepan Sklenak

  5. Acid and redox activity of template-free Al-rich H-BEA* and Fe-BEA* zeolites

    Article • Journal of Catalysis, October 2014, Elsevier

    Dr Stepan Sklenak

  6. Tailoring of the structure of Fe-cationic species in Fe-ZSM-5 by distribution of Al atoms in the framework for N2O decomposition and NH3-SCR-NOx

    Article • Journal of Catalysis, April 2014, Elsevier

    Dr Stepan Sklenak

  7. Structure and critical function of Fe and acid sites in Fe-ZSM-5 in propane oxidative dehydrogenation with N2O and N2O decomposition

    Article • Journal of Catalysis, March 2013, Elsevier

    Dr Stepan Sklenak

  8. Effect of the Al Siting on the Structure of Co(II) and Cu(II) Cationic Sites in Ferrierite. A Periodic DFT Molecular Dynamics and FTIR Study

    Article • The Journal of Physical Chemistry C, February 2013, American Chemical Society (ACS)

    Dr Stepan Sklenak

  9. Mechanism of Framework Oxygen Exchange in Fe-Zeolites: A Combined DFT and Mass Spectrometry Study

    Article • ChemPhysChem, January 2013, Wiley

    Dr Stepan Sklenak

  10. Role of Glutamate 64 in the Activation of the Prodrug 5-Fluorocytosine by Yeast Cytosine Deaminase

    Article • Biochemistry, January 2012, American Chemical Society (ACS)

    Dr Stepan Sklenak

  11. FTIR and 27Al MAS NMR analysis of the effect of framework Al- and Si-defects in micro- and micro-mesoporous H-ZSM-5 on conversion of methanol to hydrocarbons

    Article • Microporous and Mesoporous Materials, August 2011, Elsevier

    Dr Stepan Sklenak

  12. Complex Analysis of the Aluminum Siting in the Framework of Silicon-Rich Zeolites. A Case Study on Ferrierites

    Article • The Journal of Physical Chemistry C, June 2011, American Chemical Society (ACS)

    Dr Stepan Sklenak

  13. ChemInform Abstract: Neural Networks in Chemistry. Part 2. Applications

    Article • ChemInform, September 2010, Wiley

    Dr Stepan Sklenak

  14. ChemInform Abstract: Prediction of Regioselectivity in 1,3-Dipolar Cycloaddition Reactions by Neural Networks

    Article • ChemInform, August 2010, Wiley

    Dr Stepan Sklenak

  15. ChemInform Abstract: Neural Networks in Chemistry. Part 1. Theory, Software, and Hardware

    Article • ChemInform, August 2010, Wiley

    Dr Stepan Sklenak

  16. ChemInform Abstract: Polycyclic Arene Episulfides. Attempted Synthesis, Molecular Orbital Calculations and Comparison with Arene Oxides.

    Article • ChemInform, June 2010, Wiley

    Dr Stepan Sklenak

  17. ChemInform Abstract: Calculated pKEnol Values for Enols of Carboxylic Acid Derivatives HC=C(OH)X (X: OH, NH2, NMe2, OMe, OCHO, F, Cl, Br).

    Article • ChemInform, June 2010, Wiley

    Dr Stepan Sklenak

  18. N2O decomposition over Fe-zeolites: Structure of the active sites and the origin of the distinct reactivity of Fe-ferrierite, Fe-ZSM-5, and Fe-beta. A combined periodic DFT and multispectral study

    Article • Journal of Catalysis, June 2010, Elsevier

    Dr Stepan Sklenak

  19. ChemInform Abstract: Enols of Carboxylic Acid Amides with β-Electron-Withdrawing Substituents.

    Article • ChemInform, June 2010, Wiley

    Dr Stepan Sklenak

  20. ChemInform Abstract: Catalytic and Photochemical Cyclopropanation of Alkenes with Methyl Diazo(trialkylsilyl)acetates: Steric Effects and Thermodynamic Stabilities of Cyclopropanes.

    Article • ChemInform, May 2010, Wiley

    Dr Stepan Sklenak

  21. Effect of Al/Si Substitutions and Silanol Nests on the Local Geometry of Si and Al Framework Sites in Silicone-Rich Zeolites: A Combined High Resolution 27 Al and 29 Si NMR and Density Functional Theory/Molecular Mechanics Study

    Article • The Journal of Physical Chemistry C, August 2009, American Chemical Society (ACS)

    Dr Stepan Sklenak

  22. Aluminium siting in the ZSM-5 framework by combination of high resolution 27Al NMR and DFT/MM calculations

    Article • Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry

    Dr Stepan Sklenak

  23. Aluminum Siting in the ZSM-22 and Theta-1 Zeolites Revisited: A QM/MM Study

    Article • Collection of Czechoslovak Chemical Communications, January 2008, Institute of Organic Chemistry & Biochemistry

    Dr Stepan Sklenak

  24. N2O decomposition on iron exchanged ferrierite. A combined periodic DFT and static IN-SITU FTIR study

    Article • January 2008, Elsevier

    Dr Stepan Sklenak

  25. Local geometry of AlO4− and SiO4 tetrahedra in the silicone rich chabazite. A combined high resolution NMR and QM/MM study

    Article • January 2008, Elsevier

    Dr Stepan Sklenak

  26. Aluminum siting in the framework of silicon rich zeolites. A ZSM-5 study

    Article • January 2008, Elsevier

    Dr Stepan Sklenak

  27. Aluminum Siting in Silicon-Rich Zeolite Frameworks: A Combined High-Resolution27Al NMR Spectroscopy and Quantum Mechanics / Molecular Mechanics Study of ZSM-5

    Article • Angewandte Chemie, September 2007, Wiley

    Dr Stepan Sklenak

  28. Aluminum Siting in Silicon-Rich Zeolite Frameworks: A Combined High-Resolution27Al NMR Spectroscopy and Quantum Mechanics / Molecular Mechanics Study of ZSM-5

    Article • Angewandte Chemie International Edition, September 2007, Wiley

    Dr Stepan Sklenak

  29. Permanganate Oxidation of Alkenes. Substituent and Solvent Effects. Difficulties with MP2 Calculations

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

    Dr Stepan Sklenak

  30. CuNO 2 and Cu + NO 2 Revisited:  A Comparative ab Initio and DFT Study

    Article • Journal of Chemical Theory and Computation, July 2006, American Chemical Society (ACS)

    Dr Stepan Sklenak

  31. A Molecular Dynamics Exploration of the Catalytic Mechanism of Yeast Cytosine Deaminase

    Article • The Journal of Physical Chemistry B, March 2005, American Chemical Society (ACS)

    Dr Stepan Sklenak

  32. Catalytic Mechanism of Yeast Cytosine Deaminase:  An ONIOM Computational Study

    Article • Journal of the American Chemical Society, November 2004, American Chemical Society (ACS)

    Dr Stepan Sklenak

  33. A Comprehensive Investigation of the Chemistry and Basicity of a Parent Amidoruthenium Complex

    Article • Journal of the American Chemical Society, May 2002, American Chemical Society (ACS)

    Dr Stepan Sklenak

  34. Catalytic and Photochemical Cyclopropanation of Alkenes with Methyl Diazo(trialkylsilyl)acetates:  Steric Effects and Thermodynamic Stabilities of Cyclopropanes

    Article • Organometallics, October 2001, American Chemical Society (ACS)

    Dr Stepan Sklenak

  35. Solvent Effects on Methyl Transfer Reactions. 2. The Reaction of Amines with Trimethylsulfonium Salts

    Article • Journal of the American Chemical Society, June 2001, American Chemical Society (ACS)

    Dr Stepan Sklenak

  36. Computational Study of 10-X-2 Ate Complexes Derived from Vinyllithiums and Vinyl Halides

    Article • Organometallics, February 2001, American Chemical Society (ACS)

    Dr Stepan Sklenak

  37. On the possible formation of Si=O, Si=S, and Si=Se double bonds via the reaction of silylenes with oxirane, thiirane, and selenirane, respectively. An ab initio theoretical study

    Article • Canadian Journal of Chemistry, November 2000, Canadian Science Publishing

    Dr Stepan Sklenak

  38. Cyano-, Nitro-, and Alkoxycarbonyl-Activated Observable Stable Enols of Carboxylic Acid Amides

    Article • The Journal of Organic Chemistry, October 2000, American Chemical Society (ACS)

    Dr Stepan Sklenak

  39. Solvation and Structural Effects on the Stability of 10-X-2 Ate-Complexes:  A Computational Study

    Article • The Journal of Organic Chemistry, April 2000, American Chemical Society (ACS)

    Dr Stepan Sklenak

  40. Enols of Carboxylic Acid Amides with β-Electron-Withdrawing Substituents

    Article • Journal of the American Chemical Society, February 2000, American Chemical Society (ACS)

    Dr Stepan Sklenak

  41. Equilibria of simple thioenol/thiocarbonyl pairs. Comparison with the oxygen analogs and with the parent selenium and tellurium systems. A theoretical study

    Article • Journal of the Chemical Society Perkin Transactions 2, January 2000, Royal Society of Chemistry

    Dr Stepan Sklenak

  42. On the possible formation of Si=O, Si=S, and Si=Se double bonds via the reaction of silylenes with oxirane, thiirane, and selenirane, respectively. An ab initio theoretical study

    Article • Canadian Journal of Chemistry, January 2000, Canadian Science Publishing

    Dr Stepan Sklenak

  43. Polycyclic arene episulfides. Attempted synthesis, molecular orbital calculations and comparison with arene oxides

    Article • Tetrahedron, November 1998, Elsevier

    Dr Stepan Sklenak

  44. Calculated p K Enol Values for Enols of Carboxylic Acid Derivatives HCC(OH)X (X = OH, NH 2 , NMe 2 , OMe, OCHO, F, Cl, Br)

    Article • Journal of the American Chemical Society, October 1998, American Chemical Society (ACS)

    Dr Stepan Sklenak

  45. Ab initio study of small organic azides

    Article • Journal of Molecular Structure THEOCHEM, June 1997, Elsevier

    Dr Stepan Sklenak

  46. The vibrational and NMR spectra, conformations and ab initio calculations of aminomethylene, propanedinitrile and itsN-methyl derivatives

    Article • Structural Chemistry, February 1996, Springer Science + Business Media

    Dr Stepan Sklenak, Viktor Milata

  47. Ab initio study of 4-azidobutine

    Article • Journal of Molecular Structure THEOCHEM, June 1995, Elsevier

    Dr Stepan Sklenak

  48. Application of high-order neural networks in chemistry

    Article • August 1993, Springer Science + Business Media

    Dr Stepan Sklenak

  49. Neural network classification of inductive and resonance effects of substituents

    Article • Journal of the American Chemical Society, February 1993, American Chemical Society (ACS)

    Dr Stepan Sklenak

  50. Application of recurrent neural networks in chemistry. Prediction and classification of carbon-13 NMR chemical shifts in a series of monosubstituted benzenes

    Article • Journal of Chemical Information and Computer Sciences, November 1992, American Chemical Society (ACS)

    Dr Stepan Sklenak