Research - Present and Past
J. Heyrovsky Institute of Physical Chemistry,
Prague, Czech Republic;
July 2004 - Present
Senior Scientist (and Purkyne Fellow 2004 - 2009) in the
Department of Theoretical Chemistry
- CCSD(T) and DFT study of CuNO2 and Cu+NO2
Publication:
31
- Periodic DFT study of adsorption of NO on Fe2+ exchanged ferrierite
Publication:
33
- Combined high resolution 27Al NMR and QM/MM or periodic DFT studies of the aluminum siting
in silicon rich zeolite frameworks
Publications:
34,
35,
36,
37,
39,
41,
42
- N2O decomposition on Fe exchanged silicon rich zeolites
Publication:
38,
40
Michigan State University,
East Lansing, Michigan;
August, 2002 - June, 2004
Senior Research Associate in the
Center for Biological Modeling
- 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
University of California San Francisco,
San Francisco, California;
August, 2000 - July, 2002
Department of Pharmaceutical Chemistry
Postdoctoral Research Associate with
Prof. Irwin D. Kuntz
-Structure based drug design:
-- Dock study to identify novel scaffolds of inhibitors of
the HIV Integrase enzyme.
-- Library design against the HIV Integrase enzyme.
Yale University,
New Haven, Connecticut;
February, 1998 - July 2000
Department of Chemistry
Postdoctoral Research Associate with
Professor Kenneth B. Wiberg
(or click
here)
- 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,
28,
32
Technion - Israel Institute of Technology,
Haifa, Israel;
February, 1996 - January, 1998
Department of Chemistry
Postdoctoral Research Associate with
Professor Yitzhak Apeloig
- 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, of the enols of carboxylic
acid derivatives and of the stable 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,
21,
22,
23,
24,
27
Slovak Technical University,
Bratislava, Slovakia;
1991 - 1995
Research Graduate Assistant with Professors
Kvasnicka and Biskupic
- Ab initio conformational studies of small organic
molecules and a theoretical
interpretation of their IR/Raman spectra.
- 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,
9,
10,
11,
12,
13,
14,
15,
18,
19