rok 2006 - Fakulta chemickej a potravinárskej technológie ...

1. semester (MSc) Chemical Physics I (2-1 h) M. Breza
Thermodynamics (2-1 h) P. Šimon
Kinetics and Catalysis (2-1 h) P. Kovařík
Colloid Chemistry (2-0 h) T. Bleha
Statistical Treatment and Evaluation of Exp.
Data
(2-0 h) E. Klein
Group Theory and Symmetry (2-0 h) M. Breza, V. Kvasnička
Special Laboratory Practice I (0-8 h) P. Rapta
2. semester (MSc) Chemical Physics II (2-1 h) S. Biskupič
Biophysical Chemistry (2-0 h) M. Valko
Special Laboratory Practise II (0-6 h) P. Rapta
Traineeship, Excursion
3. semester (MSc) Molecular Spectroscopy (2-1 h) A. Staško
Chemical Physics III (2-0 h) A. Gatial
Solid State Physics (2-0 h M. Breza
Special Laboratory Practice III
(0-10
h)
P. Rapta
4. semester (MSc) Diploma Thesis
(0-30
h)
IV. CURRENT RESEARCH PROJECTS
DEVELOPMENT AND APPLICATION OF COMPUTATIONAL METHODS TO THE STUDY OF
ELECTRONIC STRUCTURE OF MOLECULAR SYSTEMS (Stanislav Biskupič)
Quantum-chemical study of electron structure of transition metal and similar atoms complexes (such as catalysts
based on Cu, Ni, Ru etc., Pb complexes, phosphazenes).
Vibration and NMR spectroscopy and X-ray experimental study of the structure of some new-synthesized pushpull
olefins as model compounds for the synthesis of new heterocyclic biologically active materials (or with
possible biological activity).
Program implementation of the methods for calculation of the vibrational-rotational states of the van der Waals
complexes for analytically formulated potential energy hypersurfaces. Program modification of the expressions in
the framework of the symmetry adapted perturbation theory (SAPT) for the effective evaluation of the 4th order
contributions to the dispersion energy for mutual interaction of the open- and closed-shell systems within the UHF
method.
Implementation of the present software products for extraction of the so called experimental wave function
(correctly said : the experimental distribution of the electron density) from X-ray data (the implementation of the
object oriented package TONTO).
Project duration: from 2006 to 2008
SPECTROSCOPICAL ANALYSIS OF STRUCTURE AND REACTIVITY OF RADICALS AND
TRANSITION METAL COMPLEXES IN CHEMICAL, BIOLOGICAL AND PHOTOCHEMICAL
SYSTEMS (Vlasta Brezová)
The aims of the project are the investigations of the structure and reactivity of radical intermediates and metal
complexes in the chemical, electrochemical, photochemical, and biological systems applying spectroscopic
methods (EPR, UV/Vis/NIR spectroscopy) and electrochemical techniques (voltammetry). The research is
oriented especially on the physicochemical characterization of organic materials with specific properties, e.g.
conducting polymers, as well as on the study of magnetic, redox and spectroscopic properties of transition metal
complexes. The photochemical investigations are focused on the primary radical intermediates generated upon
photoexcitation of organic compounds in heterogeneous titanium dioxide systems, as well as in homogeneous
solutions using spin trapping technique. A further systematical development of combined spectroelectrochemical
and spectrophotochemical methods, as well as an improving of experimental techniques and the analysis of error
sources in quantitative EPR spectroscopy will be carried out.
Project duration: from 01/2006 to 12/2008
MATERIALS – physico-chemical methods of their study (Peter Šimon)
The project is aimed at the development of methods of materials study and their use for processes exhibiting the
induction period, e.g. thermooxidative processes and phase transitions. Non-stabilized and stabilized polymers
and other materials belong to the main objects of the study. From the measurement of residual thermooxidative
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