Collaborators - Present and Past

Zdenek Sobalik, Ph.D.
Department of Structure and Dynamics in Catalysis, J. Heyrovsky Institute of Physical Chemistry, Prague, Czech Republic.

- Periodic DFT study of transition metal exchanged silicon rich zeolites (Fe, Co, Cu)
Publications: 33, 45

- N2O decomposition on Fe exchanged silicon rich zeolites
Publications: 38, 40, 44

- Structure and properties of transition exchanged silicon rich zeolites
Publication: 46



Jiri Dedecek, Ph.D.
Department of Structure and Dynamics in Catalysis, J. Heyrovsky Institute of Physical Chemistry, Prague, Czech Republic.

- Periodic DFT study of transition metal exchanged silicon rich zeolites (Fe, Co, Cu)
Publication: 33

- N2O decomposition on Fe exchanged silicon rich zeolites
Publication: 40

- Combined High Resolution 27Al NMR and DFT Study of the Aluminum Siting in Silicon-rich Zeolite Frameworks
Publications: 34, 35, 36, 37, 39, 41

- Defects in silicon rich zeolites
Publication: 42



Blanka Wichterlova, Ph.D.
Department of Structure and Dynamics in Catalysis, J. Heyrovsky Institute of Physical Chemistry, Prague, Czech Republic. Prague, Czech Republic.

- Combined High Resolution 27Al NMR and DFT Study of the Aluminum Siting in Silicon-rich Zeolite Frameworks
Publications: 34, 35, 36, 37

- Defects in silicon rich zeolites
Publication: 42



Petr Sazama, Ph.D.
Department of Structure and Dynamics in Catalysis, J. Heyrovsky Institute of Physical Chemistry, Prague, Czech Republic.

- Periodic DFT study of transition metal exchanged silicon rich zeolites (Fe, Co, Cu)
Publication: 45

- Combined High Resolution 27Al NMR and DFT Study of the Aluminum Siting in Silicon-rich Zeolite Frameworks
Publication: 41

- Defects in silicon rich zeolites
Publication: 42

- N2O decomposition on Fe exchanged silicon rich zeolites
Publications: 44

- Structure and properties of transition exchanged silicon rich zeolites
Publication: 46



Prof. Juergen Hafner
Faculty of Physics and Center for Computational Materials Science, University of Vienna, Vienna, Austria.

- Periodic DFT study of transition metal exchanged silicon rich zeolites (Fe, Co, Cu)
Publications: 33, 45

- N2O decomposition on Fe exchanged silicon rich zeolites
Publication: 40



Lubomir Benco, Ph.D.
Faculty of Physics and Center for Computational Materials Science, University of Vienna, Vienna, Austria.

- Periodic DFT study of transition metal exchanged silicon rich zeolites (Fe, Co, Cu)
Publications: 33, 45

- N2O decomposition on Fe exchanged silicon rich zeolites
Publication: 40



Tomas Bucko, Ph.D.
Department of Chemistry, Faculty of Natural Sciences, Comenius University, Bratislava, Slovakia.

- Periodic DFT study of transition metal exchanged silicon rich zeolites (Fe, Co, Cu)
Publications: 33, 45

- N2O decomposition on Fe exchanged silicon rich zeolites
Publication: 40



Prof. Joachim Sauer
Department of Chemistry, Humboldt-Universitaet zu Berlin, Berlin, Germany.

- Combined High Resolution 27Al NMR and DFT Study of the Aluminum Siting in Silicon-rich Zeolite Frameworks
Publications: 34, 35, 36, 37



Jan Hrusak, Ph.D.
Department of Theoretical Chemistry, J. Heyrovsky Institute of Physical Chemistry, Prague, Czech Republic.

- CCSD(T) and DFT study of CuNO2 and Cu+NO2
Publication: 31



Prof. Honggao Yan
Department of Biochemistry, Michigan State University, East Lansing, Michigan.

- ONIOM study of the Catalytic Mechanism of yeast cytosine deaminase
Publications: 29, 30, 43



Prof. Robert I. Cukier
Department of Chemistry, Michigan State University, East Lansing, Michigan.

- ONIOM study of the Catalytic Mechanism of yeast cytosine deaminase
Publications: 29, 30



Prof. Irwin D. Kuntz
Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, California.

-Structure based drug design:
-- Dock study to identify novel scaffolds of inhibitors of the HIV Integrase enzyme
-- Library design against the HIV Integrase enzyme




Prof. Robert G. Bergman
Department of Chemistry, University of California Berkeley, Berkeley, California.

- DFT studies of the structure and reactivity of the Ru complexes
Publication: 28



Prof. Kenneth B. Wiberg
Department of Chemistry, Yale University, New Haven, Connecticut.

- DFT investigations of the solvation and structural effects on the stability of 10-X-2 ate complexes
Publications: 20, 25
- Reaction field study of the solvent effect on the methyl transfer reaction
Publication: 26
- CCSD and DFT study of permanganate oxidation of alkenes
Publication: 32



Prof. William F. Bailey
Department of Chemistry, University of Connecticut, Storrs, Connecticut.

- DFT investigations of the solvation and structural effects on the stability of 10-X-2 ate complexes
Publications: 20, 25



Prof. Zvi Rappoport
Department of Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel.

- Ab initio and DFT study of the enols of carboxylic acid derivatives
Publication: 16
- Experimental and DFT study of the stable enols of carboxylic acid derivatives
Publications: 21, 24
- Ab initio and DFT investigations of the thioenol-thioketo equilibria
Publication: 23



Prof. Yitzhak Apeloig
Department of Chemistry, The Technion - Israel Institute of Technology, Haifa, Israel.

- Ab initio and DFT study of the enols of carboxylic acid derivatives
Publication: 16
- Computational study of Polycyclic arene epoxides and episulfides
Publication: 17
- Ab initio study of the possible formation of Si=O, Si=S, and Si=Se double bonds
Publication: 22
- Ab initio and DFT investigations of the thioenol-thioketo equilibria
Publication: 23
- Experimental and DFT study of steric effects and thermodynamic stabilities of cyclopropanes
Publications: 27



Prof. Vladimir Kvasnicka
(Ph.D. advisor), Slovak Technical University, Bratislava, Slovakia.

- Neural networks and their employment in chemistry
Publications: 1, 2, 3, 4, 5, 6, 7, 8



Prof. Jiri Pospichal
Slovak Technical University, Bratislava, Slovakia.

- Neural networks and their employment in chemistry
Publications: 1, 2, 3, 4, 5, 6, 7, 8



Prof. Stanislav Biskupic
(Ph.D. advisor), Slovak Technical University, Bratislava, Slovakia.

- Ab initio conformational studies of small organic molecules and a theoretical interpretation of their IR/Raman spectra
Publications: 9, 10, 11, 12, 13, 14, 15, 18



Prof. Anton Gatial
Slovak Technical University, Bratislava, Slovakia.

- Ab initio conformational studies of small organic molecules and a theoretical interpretation of their IR/Raman spectra
Publications: 9, 10, 11, 12, 13, 14, 15, 18, 19