Research - Present and Past
J. Heyrovsky Institute of Physical Chemistry
J. Heyrovsky Institute of Physical Chemistry,
Prague, Czech Republic.
Research Professor: 2023 - Present
Senior Scientist: 2004 - 2023
Purkyne Fellow: 2004 - 2009
- 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
Publications:
66,
67,
68,
69,
74
- Low-temperature selective oxidation of methane by nitrous oxide over distant binuclear cationic centers in zeolites
Publication:
64
- Total oxidation of hydrocarbons over Cu and Fe sites in Beta zeolites
Publication:
65
- Tuning the aluminum distribution in zeolites
Publication:
62
- Al organization in the SSZ-13 zeolite
Publication:
61
- Effect of Ge/Si substitutions on the local geometry of Si framework sites in zeolites
Publication:
60
- 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 3Q 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,
45,
52,
63
- 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,
48,
51,
54,
56,
58,
59,
70
- Defects in silicon rich zeolites
Publication:
42
- CCSD(T) and DFT study of CuNO2 and Cu+NO2
Publication:
31
Michigan State University
Michigan State University,
East Lansing, Michigan.
Senior Research Associate in the Center for Biological Modeling: 2002 - 2004
- ONIOM study of the Catalytic Mechanism of yeast cytosine deaminase
Publications:
29,
30,
43
University of California San Francisco
Department of Pharmaceutical Chemistry,
University of California San Francisco,
San Francisco, California.
Postdoctoral Research Associate with
Prof. Irwin D. Kuntz
: 2000 - 2002.
-Structure based drug design:
-- Dock study to identify novel scaffolds of inhibitors of
the HIV Integrase enzyme.
-- Library design against the HIV Integrase enzyme.
University of California Berkeley
Department of Chemistry,
University of California Berkeley,
Berkeley, California.
- DFT studies of the structure and reactivity of the Ru complexes
Publication:
28
Yale University
Department of Chemistry,
Yale University,
New Haven, Connecticut.
Postdoctoral Research Associate with
Professor Kenneth B. Wiberg:
February, 1998 - July 2000.
- 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
The Hebrew University of Jerusalem
Department of Chemistry,
The Hebrew University of Jerusalem,
Jerusalem, Israel.
- Experimental and DFT study of the stable enols of carboxylic acid derivatives
Publications:
21,
24
Technion - Israel Institute of Technology
Department of
Chemistry,
Technion - Israel Institute of Technology,
Haifa, Israel.
Postdoctoral Research Associate with
Professor Yitzhak
Apeloig: 1996 - 1998.
- 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
Slovak Technical University
Faculty of Chemical and Food Technology,
Slovak Technical University,
Bratislava, Slovakia.
Research Graduate Assistant with Professors Kvasnicka and Biskupic: 1991 - 1995.
- Neural networks and their employment in chemistry
Publications:
1,
2,
3,
4,
5,
6,
7,
8
- 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