Publications of Stepan Sklenak as of January 17, 2012

The publications are downloadable in the pdf formate.

43. Jifeng Wang, Stepan Sklenak, Aizhuo Liu, Krzysztof Felczak, Yan Wu, Yue Li, and Honggao Yan: "Role of Glutamate 64 in the Activation of the Prodrug 5-fluorocytosine by Yeast Cytosine Deaminase", Biochemistry, 2012, 51, 475.

42. Petr Sazama, Blanka Wichterlova, Jiri Dedecek, Zdenka Tvaruzkova, Zuzana Musilova, Luisa Palumbo, Stepan Sklenak, Olga Gonsiorova: "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", Micropor. Mesopor. Mat., 2011, 143, 87.

41. Jiri Dedecek, Melissa J. Lucero, Chengbin Li, Fei Gao, Petr Klein, Martina Urbanova, Zdenka Tvaruzkova, Petr Sazama, and Stepan Sklenak: "Complex Analysis of the Aluminum Siting in the Framework of Silicon-Rich Zeolites. A Case Study on Ferrierites", J. Phys. Chem. C, 2011, 115, 11056.

40. Stepan Sklenak, Prokopis C. Andrikopoulos, Bundet Boekfa, Bavornpon Jansang, Jana Novakova, Lubomir Benco, Tomas Bucko, Juergen Hafner, Jiri Dedecek, and Zdenek Sobalik: "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", J. Catal., 2010, 272, 262.

39. Jiri Dedecek, Stepan Sklenak, Chengbin Li, Fei Gao, Jiri Brus, Qingjun Zhu, and Takashi Tatsumi: "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 27Al and 29Si NMR and Density Functional Theory/Molecular Mechanics Study", J. Phys. Chem. C, 2009, 113, 14454.

38. Kamil Jisa, Jana Novakova, Michal Schwarze, Alena Vondrova, Stepan Sklenak, and Zdenek Sobalik: "Role of the Fe-zeolite structure and iron state in the N2O decomposition: Comparison of Fe-FER, Fe-BEA, and Fe-MFI catalysts", J. Catal., 2009, 262, 27.

37. Jiri Dedecek, Stepan Sklenak, Chengbin Li, Blanka Wichterlova, Vendula Gabova, Jiri Brus, Marek Sierka, and Joachim Sauer: "Effect of Al-Si-Al and Al-Si-Si-Al Pairs in the ZSM-5 Zeolite Framework on the 27Al NMR Spectra. A Combined High-Resolution 27Al NMR and DFT/MM Study", J. Phys. Chem. C, 2009, 113, 1447.

36. Stepan Sklenak, Jiri Dedecek, Chengbin Li, Blanka Wichterlova, Vendula Gabova, Marek Sierka, and Joachim Sauer: "Aluminium siting in the ZSM-5 framework by combination of high resolution 27Al NMR and DFT/MM calculations", Phys. Chem. Chem. Phys., 2009, 11, 1237.

35.Stepan Sklenak, Jiri Dedecek, Chengbin Li, Fei Gao, Bavornpon Jansang, Bundet Boekfa, Blanka Wichterlova, and Joachim Sauer: "Aluminum siting in the ZSM-22 and Theta-1 zeolites revisited: A QM/MM study", Collect. Czech. Chem. Commun., 2008, 73, 909.

34. Stepan Sklenak, Jiri Dedecek, Chengbin Li, Blanka Wichterlova, Vendula Gabova, Marek Sierka, and Joachim Sauer: "Aluminum Siting in Silicon-rich Zeolite Frameworks. A Combined High Resolution 27Al NMR and QM/MM Study of ZSM-5", Angew. Chem., Int. Ed., 2007, 46, 7286.

33. Lubomir Benco, Tomas Bucko, Robert Grybos, Juergen Hafner, Zdenek Sobalik, Jiri Dedecek, Stepan Sklenak, and J. Hrusak: "Multiple Adsorption of NO on Fe2+ Cations in the Alpha- and Beta-Positions of Ferrierite: An Experimental and Density Functional Study", J. Phys. Chem. C, 2007, 111, 9393.

32. Kenneth B. Wiberg, Yi-gui Wang, Stepan Sklenak, Carol Deutsch and Gary Trucks: "Permanganate Oxidation of Alkenes. Substituent and Solvent Effects. Difficulties with MP2 Calculations", J. Am. Chem. Soc., 2006, 128, 11537.

31. Stepan Sklenak and Jan Hrusak: "CuNO2 and Cu+NO2 revisited: A comparative ab initio and DFT study", J. Chem. Theory Comput., 2006, 2, 997.

30. Lishan Yao, Stepan Sklenak, Honggao Yan and Robert I. Cukier: "A Molecular Dynamics Exploration of the Catalytic Mechanism of Yeast Cytosine Deaminase", J. Phys. Chem. B, 2005, 109, 7500.

29. Stepan Sklenak, Lishan Yao, Robert I. Cukier and Honggao Yan: "Catalytic Mechanism of Yeast Cytosine Deaminase. An ONIOM Computational Study", J. Am. Chem. Soc., 2004, 126, 14879.

28. J. Robin Fulton, Stepan Sklenak, Marco W. Bouwkamp and Robert G. Bergman: "Investigating the Basicity of a Parent Amidoruthenium Complex: Experimental and Computational Results", J. Am. Chem. Soc., 2002, 124, 4722.

27. Gerhard Maas, Mechthild Alt, Dieter Mayer, Uwe Bergsträßer, Stepan Sklenak, Prince Xavier, Yitzhak Apeloig: "Catalytic and Photochemical Cyclopropanation of Alkenes with Methyl Diazo(trialkylsilyl)acetates: Steric Effects and Thermodynamic Stabilities of Cyclopropanes", Organometallics, 2001; 20; 4607.

26. Henry Castejon, Kenneth B. Wiberg, Stepan Sklenak, Wolfgang Hinz: "Solvent Effects on Methyl Transfer Reactions. 2. The Reaction of Amines with Trimethylsulfonium Salts", J. Am. Chem. Soc., 2001, 123, 6092.

25. Kenneth B. Wiberg, Stepan Sklenak, William F. Bailey: "A Computational Study of 10-X-2 Ate Complexes Derived from Vinyllithiums and Vinyl Halides", Organometallics, 2001, 20, 771.

24. Jayanta Kumar Mukhopadhyaya, Stepan Sklenak and Zvi Rappoport: "Cyano-, Nitro- and Alkoxycarbonyl-Activated Observable Stable Enols of Carboxylic Acid Amides", J. Org. Chem., 2000, 65, 6856.

23. Stepan Sklenak, Yitzhak Apeloig, Zvi Rappoport: "Calculated equilibria for simple thioenol/thiocarbonyl pairs. Comparison with the oxygen analogs and with the parent Se and Te systems", J. Chem. Soc. Perk. T. 2, 2000, 2269.

22. Yitzhak Apeloig, Stepan Sklenak: "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", Can. J. Chem., 2000, 78, 1496.

21. Jayanta Kumar Mukhopadhyaya, Stepan Sklenak, Zvi Rappoport: "Enols of Carboxylic Acid Amides with b-Electron-Withdrawing Substituents", J. Am. Chem. Soc., 2000, 122, 1325.

20. Kenneth B. Wiberg, Stepan Sklenak, William F. Bailey: "Solvation and Structural Effects on the Stability of 10-X-2 Ate Complexes: A Computational Study", J. Org. Chem., 2000, 65, 2014.

19. Anton Gatial, Stepan Sklenak, Peter Klaeboe, Claus Jorgen Nielsen, Hanno Priebe, Reiner Salzer, Dana Kurkova: "The Vibrational Spectra Including Matrix Isolation, Conformations and ab initio Calculations of 4-Azidobut-1-yne", J. Mol. Struct., 2000, 519, 101.

18. Anton Gatial, Stepan Sklenak, V. Milata, Stanislav Biskupic, Reiner Salzer, Dieter Scheller and G. Woelki: "The vibrational and NMR spectra, conformations and ab initio calculations of 1-aminoethylidene propanedinitrile and its N-methyl derivatives", J. Mol. Struct., 1999, 509, 67.

17. Uri Zoller, E. Shakkour, Irine Pastersky, Stepan Sklenak, Yitzhak Apeloig:"Polycyclic arene episulfides. Attempted synthesis, molecular orbital calculations and comparison with arene oxides", TETRAHEDRON, 1998, 54, 14283.

16. Stepan Sklenak, Yitzhak Apeloig, Zvi Rappoport: "Calculated pK(Enol) values for enols of carboxylic acid derivatives HC=C(OH)X (X = OH, NH2, NMe2, OMe, OCHO, F, Cl, Br)", J. Am. Chem. Soc., 1998, 120, 10359.

15. Anton Gatial, Stepan Sklenak, V. Milata, Stanislav Biskupic, L. Zalibera and Reiner Salzer: "The vibrational and NMR spectra, conformations and ab initio calculations of methoxymethylene- and 1-methoxyethylidene- propanedinitrile", J. Mol. Struct., 1997, 410, 435.

14. Stepan Sklenak, Anton Gatial, Stanislav Biskupic: "Ab initio study of Small Organic Azides", J. Mol. Struct. (THEOCHEM), 1997, 397, 249.

13. Anton Gatial, Stepan Sklenak, Viktor Milata, Peter Klaeboe, Stanislav Biskupic, Dieter Scheller and Jana Juraskova: "The Vibrational Spectra, Conformations and Ab Initio Calculation of Aminomethylene, Propandinitrile and its N-Methyl Derivatives", Structural Chemistry, 1996, 7, 17.

12. Stepan Sklenak, Stanislav Biskupic, Anton Gatial: "Ab initio study of Methoxy -and (un)Substituted Amino-Methylene-Ethylidene Propandinitriles", Acta Chimica Hungarica - MODELS IN CHEMISTRY, 1997, 134, 97.

11. Stepan Sklenak, Stanislav Biskupic, Anton Gatial: "Semiempirical study of Methoxy -and (un)Substituted Amino-Methylene-Ethylidene Propandinitriles", Acta Chimica Hungarica - MODELS IN CHEMISTRY, 1995, 132, 831.

10. Anton Gatial, Stepan Sklenak, Peter Klaeboe, Claus Jorgen Nielsen, Hanno Priebe, Reiner Salzer and Dana Kurkova: "The infrared and Raman spectra, conformations and ab initio calculations of 4-Azidobut-1-ine", J. Mol. Struct., 1995, 349, 149.

9. Stepan Sklenak, Stanislav Biskupic, Anton Gatial: "Ab initio Study of 4-Azidobutine", J. Mol. Struct. (THEOCHEM), 1995, 336, 75.

8. Stepan Sklenak, Vladimir Kvasnicka, Jiri Pospichal: "Prediction of 13C NMR Chemical Shifts by Neural Networks in a Series of Monosubstituted Benzenes", Chemical Papers, 1994, 48, 135.

7. Vladimir Kvasnicka, Stepan Sklenak, Jiri Pospichal: "Neuronove site pro chemii II. Aplikace", Chemicke Listy 1993, 87, 157 (in Czech).

6. Vladimir Kvasnicka, Stepan Sklenak, Jiri Pospichal: "Neuronove site pro chemii I. Teorie, software, hardware", Chemicke Listy 1993, 87, 79 (in Czech).

5. Stepan Sklenak, Vladimir Kvasnicka, Jiri Pospichal: "Prediction of regioselectivity of 1,3-dipolar cycloadditions by neural networks", Acta Chimica Hungarica - MODELS IN CHEMISTRY 1993, 130, 103.

4. Vladimir Kvasnicka, Stepan Sklenak, Jiri Pospichal: "Application of neural networks with feedback connections in chemistry: prediction of 13C NMR chemical shifts in a series of monosubstituted benzenes", Journal of Molecular Structure (THEOCHEM) 1992, 277, 87.

3. Vladimir Kvasnicka, Stepan Sklenak, Jiri Pospichal: "Application of Recurent Neural Networks in Chemistry. Prediction and Classification of 13C NMR Chemical Shifts in a Series of Monosubstituted Benzenes", J. Chem. Inf. Comput. Sci. 1992, 32, 742.

2. Vladimir Kvasnicka, Stepan Sklenak, Jiri Pospichal: "Application of high-order neural networks in chemistry", Theor. Chim. Acta 1993, 86, 257.

1. Vladimir Kvasnicka, Stepan Sklenak, Jiri Pospichal: "Neural Network Classification of Inductive and Resonance Effects of Substituents", J. Am. Chem. Soc. 1993, 115, 1495.