Collaborators - Present and Past



Zdenek Sobalik, PhD., Department of Structure and Dynamics in Catalysis, J. Heyrovsky Institute of Physical Chemistry, Prague, Czech Republic.
Project:
- Periodic DFT study of adsorption of NO on Fe2+ exchanged ferrierite
Publication: 33
- N2O decomposition on Fe exchanged silicon rich zeolites
Publication: 38, 40

Jiri Dedecek, PhD., Department of Structure and Dynamics in Catalysis, J. Heyrovsky Institute of Physical Chemistry, Prague, Czech Republic.
Projects:
- Periodic DFT study of adsorption of NO on Fe2+ exchanged ferrierite
Publication: 33
- N2O decomposition on Fe exchanged silicon rich zeolites
Publication: 40
- Combined High Resolution 27Al NMR and QM/MM Study of the Aluminum Siting in Silicon-rich Zeolite Frameworks
Publications: 34, 35, 36, 37, 39, 41, 42

Prof. Joachim Sauer, Department of Chemistry, Humboldt-Universitaet zu Berlin, Berlin, Germany.
Project:
- Combined High Resolution 27Al NMR and QM/MM Study of the Aluminum Siting in Silicon-rich Zeolite Frameworks
Publications: 34, 35, 36, 37

Prof. Juergen Hafner, Faculty of Physics and Center for Computational Materials Science, University of Vienna, Vienna, Austria.
Project:
- Periodic DFT study of adsorption of NO on Fe2+ exchanged ferrierite
Publication: 33
- N2O decomposition on Fe exchanged silicon rich zeolites
Publication: 40

Lubomir Benco, PhD., Faculty of Physics and Center for Computational Materials Science, University of Vienna, Vienna, Austria.
Project:
- Periodic DFT study of adsorption of NO on Fe2+ exchanged ferrierite
Publication: 33
- N2O decomposition on Fe exchanged silicon rich zeolites
Publication: 40

Tomas Bucko, PhD., Faculty of Physics and Center for Computational Materials Science, University of Vienna, Vienna, Austria.
Project:
- Periodic DFT study of adsorption of NO on Fe2+ exchanged ferrierite
Publication: 33
- N2O decomposition on Fe exchanged silicon rich zeolites
Publication: 40

Blanka Wichterlova, PhD., Department of Structure and Dynamics in Catalysis, J. Heyrovsky Institute of Physical Chemistry, Prague, Czech Republic. Prague, Czech Republic.
Project:
- Combined High Resolution 27Al NMR and QM/MM Study of the Aluminum Siting in Silicon-rich Zeolite Frameworks
Publications: 34, 35, 36, 37, 42

Jan Hrusak, PhD., Department of Chemical Physics, J. Heyrovsky Institute of Physical Chemistry, Prague, Czech Republic.
Project:
- CCSD(T) and DFT study of CuNO2 and Cu+NO2
Publication: 31

Prof. Honggao Yan, Department of Biochemistry, Michigan State University, East Lansing, Michigan.
Projects:
- ONIOM study of the Catalytic Mechanism of yeast cytosine deaminase.
- DFT investigation of zinc complexes with ligands of biological interest.
- Investigation of the reaction mechanism of enzymatic reactions employing ONIOM.
Publications: 29, 30, 43

Prof. Robert I. Cukier, Department of Chemistry, Michigan State University, East Lansing, Michigan.
Projects:
- ONIOM study of the Catalytic Mechanism of yeast cytosine deaminase.
- DFT investigation of zinc complexes with ligands of biological interest.
- Investigation of the reaction mechanism of enzymatic reactions employing ONIOM.
Publications: 29, 30

Prof. Irwin D. Kuntz, Department of Pharmaceutical Chemistry, University of California San Francisco, San Francisco, California.
Projects:
-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.
Project:
- DFT studies of the structure and reactivity of the Ru complexes.
Publication: 28

Professor Kenneth B. Wiberg (or click here), Department of Chemistry, Yale University, New Haven, Connecticut.
Projects:
- DFT investigations of the solvation and structural effects on the stability of 10-X-2 ate complexes.
- A reaction field study of the solvent effect on the methyl transfer reaction.
- CCSD and DFT study of permanganate oxidation of alkenes.
Publications: 20, 25, 26, 32

Prof. Zvi Rappoport, Department of Chemistry, The Hebrew University of Jerusalem, Jerusalem, Israel.
Projects:
- Ab initio and DFT investigations of the thioenol-thioketo equilibria.
- An ab initio and DFT study of the enols of carboxylic acid derivatives.
- A B3LYP study of the stable enols of carboxylic acid derivatives.
Publications: 16, 21, 23, 24

Professor Yitzhak Apeloig, Department of Chemistry, The Technion - Israel Institute of Technology, Haifa, Israel.
Projects:
- Ab initio studies of the structure and reactivity of silicon compounds with emphasis on multiple bonds to silicon.
- Ab initio and DFT investigations of the thioenol-thioketo equilibria.
- An ab initio and DFT study of the enols of carboxylic acid derivatives.
- B3LYP study of steric effects and thermodynamic stabilities of cyclopropanes.
-Computational study of Polycyclic arene epoxides and episulfides.
Publications: 16, 17, 22, 23, 27

Prof. William F. Bailey, Department of Chemistry, University of Connecticut, Storrs, Connecticut.
Project:
- DFT investigations of the solvation and structural effects on the stability of 10-X-2 ate complexes.
Publications: 20, 25

Prof. Vladimir Kvasnicka (PhD. advisor), Slovak Technical University, Bratislava, Slovakia.
Projects:
- Neural networks and their employment to predict chemical reactivity and NMR chemical shifts.
- Neural network classification of inductive and resonance effects of substituents.
Publications: 1, 2, 3, 4, 5, 6, 7, 8

Prof. Jiri Pospichal, Slovak Technical University, Bratislava, Slovakia.
Projects:
- Neural networks and their employment to predict chemical reactivity and NMR chemical shifts.
- Neural network classification of inductive and resonance effects of substituents.
Publications: 1, 2, 3, 4, 5, 6, 7, 8

Prof. Stanislav Biskupic (PhD. advisor), Slovak Technical University, Bratislava, Slovakia.
Project:
- 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.
Project:
- 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