Collaborators - Present and Past

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

- Reactivity of pairs of the Alpha oxygen atoms formed on distant binuclear cationic centers in zeolites
Publication: 72

- Low-temperature selective oxidation of methane by dioxygen over distant binuclear cationic centers in zeolites
Publication: 66, 67, 68, 69, 74

- Low-temperature selective oxidation of methane by nitrous oxide over distant binuclear cationic centers in zeolites
Publication: 64

- Tuning the aluminum distribution in zeolites
Publications: 62

- Al organization in the SSZ-13 zeolite
Publications: 61

- Aluminum distribution and extra-framework sites of divalent cations in the TNU-9 zeolite
Publications: 57

- NMR crystallography of monovalent cations in silicon-rich zeolites
Publications: 50, 73

- Combined high resolution 27Al 3Q MAS NMR and DFT study of the local structure of cationic sites of monovalent cations
Publications: 55

- Combined high resolution 27Al solid state NMR and DFT study of framework Lewis sites in zeolites
Publications: 49, 71

- Combined high resolution 27Al MQ MAS NMR and DFT study of the aluminum siting in silicon-rich zeolite frameworks
Publications: 34, 35, 36, 37, 39, 41, 53

- Periodic DFT study of transition metal exchanged silicon rich zeolites (Fe, Co, Cu)
Publications: 33, 52, 63

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

- Structure and properties of protonic and transition exchanged forms of silicon rich zeolites
Publication: 47, 48, 51

- 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.

- Total oxidation of hydrocarbons over Cu and Fe sites in Beta zeolites
Publication: 65

- Al organization in the SSZ-13 zeolite
Publications: 61

- Aluminum distribution and extra-framework sites of divalent cations in the TNU-9 zeolite
Publications: 57

- Combined high resolution 27Al MQ MAS NMR and DFT study of framework Lewis sites in zeolites
Publications: 49

- Combined high resolution 27Al MQ MAS NMR and DFT study of the aluminum siting in silicon-rich zeolite frameworks
Publications: 41

- Periodic DFT study of transition metal exchanged silicon rich zeolites (Fe, Co, Cu)
Publications: 45, 52

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

- Structure and properties of protonic and transition exchanged forms of silicon rich zeolites
Publications: 46, 47, 48, 51, 54, 56, 58, 59, 70

- Defects in silicon rich zeolites
Publication: 42



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

- Low-temperature selective oxidation of methane by dioxygen over distant binuclear cationic centers in zeolites
Publication: 66

- Low-temperature selective oxidation of methane by nitrous oxide over distant binuclear cationic centers in zeolites
Publication: 64

- 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 protonic and transition exchanged forms of silicon rich zeolites
Publication: 46, 47



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

- Combined high resolution 27Al MQ MAS NMR and DFT study of the aluminum siting in silicon-rich zeolite frameworks
Publications: 34, 35, 36, 37

- Periodic DFT study of transition metal exchanged silicon rich zeolites (Fe, Co, Cu)
Publications: 33, 45, 52

- Structure and properties of protonic and transition exchanged forms of silicon rich zeolites
Publication: 46, 47, 48, 51

- Defects in silicon rich zeolites
Publication: 42



Professor Christian Fernandez
Laboratoire Catalyse et Spectrochimie, ENSICAEN, Caen, France.

- Effect of Ge/Si substitutions on the local geometry of Si framework sites in zeolites
Publication: 60



Professor 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



Associate Professor Tomas Bucko
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



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

- Combined high resolution 27Al MQ MAS 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



Professor 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



Professor 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



Professor 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



Professor 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



Professor 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



Professor 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



Professor 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



Professor Yitzhak Apeloig
Department of Chemistry, 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



Professor Vladimir Kvasnicka
(Ph.D. advisor), Faculty of Chemical and Food Technology, Slovak Technical University, Bratislava, Slovakia.

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



Professor Jiri Pospichal
Faculty of Chemical and Food Technology, Slovak Technical University, Bratislava, Slovakia.

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



Professor Stanislav Biskupic
(Ph.D. advisor), Faculty of Chemical and Food Technology, 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



Professor Anton Gatial
Faculty of Chemical and Food Technology, 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