Szegedi Tudományegyetem - Ahol tudás és szándék találkozik

Dr. Kiss Tamás

Department of Inorganic And Alalytical Chemistry

H-6720 Szeged, Dóm tér 7.

Phone: (+36 62) 544 337

E-mail: tkiss@chem.u-szeged.hu

Assistant chair: Prof. Klára Hernádi DSc
Department of Applied and Environmental Chemistry
H–6720 Szeged, Aradi Vértanúk tere 1., Hungary
Phone: (+36 62) 544 626
E-mail:K.Hernadi@chem.u-szeged.hu

Co-operating institutions
Faculty of Science of the University of Szeged
Department of Applied and Environmental Chemistry
Department of Inorganic and Analytical Chemistry
Department of Organic Chemistry
Department of Physical Chemistry and Material Science

Faculty of General Medicine of the University of Szeged
Department of Medical Chemistry

Research groups of the Hungarian Academy of Sciences
Bioinorganic Chemistry Research Group
Nanostructured Materials Research Group
Reaction Kinetics Research Group

Chemistry teaching at University of Szeged has long‑standing and internationally acknowledged traditions and is closely linked to research activity, which has been practiced on high level for decades. On the first place the name Albert Szent-Györgyi has to be mentioned who received the Nobel Prize in 1937. At the same time and later he was succeeded by excellent scientists such as Győző Bruckner, Gábor Fodor, Árpád Gerecs, Árpád Kiss and Zoltán Szabó, members of the Academy. Although they left Szeged or died, there was no break in the requirements, either in teaching, or in research, as shown by the fact that currently four professors are members of the Hungarian Academy of Sciences.
Here we announce a postgraduate curriculum for students having graduate degree (MSc) in chemistry, chemical engineering, high school chemistry teaching or pharmacy for the following research fields.

Educational programmes

1. Analytical Chemistry
Programme director: Prof. Antal Péter DSc
Department of Inorganic and Analytical Chemistry
Phone: (+36 62) 544 000/3656
E-mail: apeter@chem.u-szeged.hu 

Participating departments
Department of Inorganic and Analytical Chemistry
Department of Physical Chemistry and Material Science
Institute of Pharmaceutical Chemistry (Faculty of Pharmacy)
Department of Medical Chemistry (Faculty of General Medicine)

Research programmes
Method developments for the high-performance liquid chromatographic (HPLC) separation of amino acids and peptides. Chiral direct and indirect HPLC separation of amino acids. HPLC-MS separation of peptides and proteins. Design and synthesis of new packing materials for capillary electrochromatography of peptides, proteins and nucleic acids. Method develop-ments for analytical atomic spectrometry, with the focus on laser assisted or plasma based methods. Method developments for analytical molecular spectroscopy, application of NMR, ESR and electron spectroscopy. Development of techniques for the detection, monitoring and measurement.

Courses
Separation techniques, chromatography (Part 1)
This is a compulsory course describing the various types of separation techniques: extraction (liquid-liquid, liquid-solid, gas-solid), gas chromatography (GC), and high-performance liquid chromatography (HPLC). History and distribution of extraction and chromatography. Theoretical bases of these techniques: retention, resolution and band-broadening. Practical execution: detectors, columns, supports, stationery-phases.

Separation techniques, chromatography (Part 2)
The second part of this course deals with building and the practical application of high-performance separation techniques: high-performance liquid chromatography, supercritical liquid chromatography, ion chromatography, gel chromatography, gel electrophoresis, capillary electrophoresis, thin-layer and high-performance thin-layer chromatography. The qualitative and quantitative analysis of chromatograms, validation of techniques. Hyphenated techniques: chromatographs coupled with spectrometers. Pharmaceutical applications. 

Atomic spectroscopy
This is a compulsory course for students working in the field of different types of spectroscopy. Main topics: Flame and graphite furnace atomic absorption spectrometry (FAAS and GFAAS). Flame, arc, spark glow-discharge and inductively coupled plasma atomic emission spectrometry (FAES, GD-AES, ICP-AES). Inductively coupled plasma mass spectrometry (ICP-MS). Atomic fluorescence spectrometry methods (AFS). Total reflection X-ray spectrometry (TXRF). Application of lasers in atomic spectrometry.

Molecule spectroscopy
This is a compulsory course for students working in the field of different types of spectroscopy. The main titles are the followings: the comparison of the dispersionic and interferometric spectrometers, the analytical application of electron spectroscopies, the analytical information of the resonance spectra, the analytical application of resonance spectroscopy, the analytical information of the rotation spectra, hyphenated techniques.

Magnetic resonance (NMR, EPR, MRI) spectroscopy
This compulsory course for students working in the field of different types of spectroscopy deals with the theoretical fundaments and the mathematical description of magnetic resonance. The main topics include the magnetic and mechanical qualities of nucleus, chemical shifting, indirect coupling, direct coupling. Spin echo, pulse technique. Experimental technique. Analysis of spectra.

ESR spectroscopy
This optional course deals with the fundamental aspects of the electron spin resonance spectroscopy including the electron paramagnetism, susceptibility and magnetic resonance. The main topics include magnetic relaxation, the Zeman interaction, the magnetic anisotropy and the g-tensor. Examples are taken from Cu(II)-containing complex compounds and free radicals. It also introduces to the evaluation of the ESR spectra.

Electron spectroscopy
In the course the concepts and phenomena of different electron spectroscopy techniques will be discussed. The underlying physical basics will be dealt with in detail including an introduction to vacuum physics and vacuum techniques. The reviews of some more common methods (XPS, UPS, AES) will be completed with showing possible fields of application.

Mass spectrometry
This course (optional) deals mainly with basics of mass spectrometry: Theory of tandem mass spectrometry. Mass analysers: magnetic, electrostatic, quadrupole, ion-trap, time-of-flight, Fourier-transform ion-cyclotron resonance analysers. Mass spectrometric detectors. Hyphenated techniques: GC-MS, LC-MS, CE-MS. Application of mass spectrometry in environmental chemistry, biochemistry, pharmacology and in the structure determination of peptides and proteins; proteomics.

Numerical evaluation of experimental results
This course (optional) deals mainly with mathematical modeling of chemical systems, including the inter-relation between the chemical and mathematical models, the application of a range of numerical approximations to the description of various chemical phenomena and the numerical solution of differential equation systems relevant to chemical problems.

Analytical sensors
This optional course deals with different analytical sensors and their practical executions. Piezoelectronic sensors, spectroscopic sensors. Catalytic and semi-conductor gas sensors. Thin film technology sensors. Conducting polymers. Stripping analysis. Ionselective and membrane selective electrodes. The building of glass electrodes. Biosensors. Application of sensors.

Sample receiving and sample preparation
This optional course deals with the instruments and the conditions of the sample receiving and preparation, and discusses the influence of different conditions for the continuous analysis. The main topics of this course: sample conservation, direct sample receiving, continuous sample receiving, monitoring systems, homogenization of the sample, dissolving and corroding the sample.

Radioanalytical chemistry
This optional course deals with the basic introduction of radiolabeling. Main topics: radio isotopes used in analytical methods. Detectors. Isotope exchange. Isotope effects and isotope dilution. Radioanalytical methods: g-spectroscopy, activation analysis, isotop dilution methods. Human applications.

2. Bioorganic Chemistry
Programme director: Prof. Gábor Tóth DSc
Department of Medical Chemistry (Faculty of General Medicine)
Phone: (+36 62) 545 139
E-mail: toth@ovrisc.mdche.u-szeged.hu 

Participating departments
Department of Medical Chemistry

Research programmes
– Synthesis of posttranslationally modified peptides
– Synthesis of multiple disulphide bridge containing peptides
– Application of non-natural building blocks in peptide chemistry
– Expression proteomics in psychiatric diseases
– Development of new separation methods for proteomics
– Method development for quantitative proteomics
– β-Amyloid peptides: synthesis and aggregation studies; Aβ oligomers, protofibrils and fibrils
– β-Amyloid peptide antagonists: design and investigation of drug candidates for treating Alzheimer’s disease
– Synthesis and investigation of peptide-nucleic acids, oligonucleotides and their conjugates. Synthesis and
investigations of neuropeptides. Conformationally constrained peptides.

Courses
Chemistry and biochemistry of proteins and nucleic acids
Structure and function of proteins. Methods of structure examination. Classification and biological function of proteins. Basic rules of formation of the 3-D structure. The Ramachandran-diagram. Protein structure prediction, computer simulation. Transport proteins. Enzymes. Membrane proteins. Primary and secondary structure of DNA and RNA, sequencing methods. Chemical bases of the genetic information transfer. Ways in the gene therapy. Antisense oligonucleotides.

Protein folding
Individuality of the 20 essential amino acids, the role of the side chains. Motifs of the tertiary structure of proteins. Domains. a-Domain structures, formation of the central hydrophobic core. The structure of hemoglobin. Formation ofa/b-structures, barrel-like structures. The structure of carboxypeptidase. b-Structures: the role of the “Greek key” motif. Rules of protein folding. Flexibility of proteins.

Synthetic aspects of biopolymers
Building blocks of biopolymers. Protecting groups and their application. Coupling methods, synthetic strategies – advantages – disadvantages and limitations. The principle of solid-phase synthesis, automatisation, carriers. Synthesis of posttranslationally modified peptides. Basic principles of the oligonucleotide synthesis. Isolation and structure elucidation of synthetic biopolymers. Application of synthetic biopolymers in the life science. Application of biopolymers in the pharmaceutical industry.

Methods of organic synthesis
Formation of chemical bonds: carbon-carbon bonds via organometallic reagents, in base-catalyzed (enolates) or acid-catalyzed reactions. Formation of carbon-nitrogen bonds. Aromatic electrophilic substitution reactions. Rearrangements. Reagents containing phosphorus, sulfur, selenium, silicon and boron. Radical reactions. Formation, removal and transformation of functional groups. Heterocycles. Protecting groups. Stereoselectivity, stereochemical control in cyclic and acyclic systems.

Carbohydrates
Nomenclature of carbohydrates. The structure of monosaccharides. Reactions involving the anomeric centre. Reactions on non-anomeric centres. Reactions of the hydroxyl groups (ethers, esters, acetals). Synthesis of oligosaccharides. The use of carbohydrates in the synthesis of chiral compounds. Natural products containing monosaccharides.

Nucleosides and nucleic acids
Structural characteristics of nucleosides. The properties of purine and pyrimidine nucleobases. Methods for the preparation of nucleosides: Synthesis of the carbohydrate components. Synthesis of nucleoside analogues: acyclic nucleosides, nucleoside analogues with rigid conformation (hexose nucleic acids, locked nucleic acids), peptide nucleic acids, C-nucleosides. Synthesis of oligonucleotides, H-phosphonates, phosphoramidites, automated syntheses.

Modern separation techniques
General aspects of separation methods. Thin-layer chromatography. Gas chromatography. Liquid chromatography. High performance liquid chromatography: Theories, instrumentation, applications. Capillary electrochromatography: theory, instrumentation, applications. Capillary electrophoresis: theory, instrumentation, applications.

Mass spectrometry
Basics of mass spectrometry. Theory of tandem mass spectrometry. Ionization techniques. Mass analysers: magnetic, electrostatic, quadrupole, ion-trap, time-of-flight, FT ion-cyclotron resonance analysers. Mass spectrometric detectors. Basic knowledges on the evaluation of simple mass spectra. Mass spectrometric methods for structure determination of small molecules. Application of mass spectrometry in the structure determination of peptides and proteins; proteomics. Quantitation with mass spectrometry.

3. Catalysis Surface-Colloid and Material Science
Programme director: Prof. András Erdőhelyi DSc
Department of Physical Chemistry and Material Science
Phone: (+36 62) 425 034
E-mail: erdohelyi@chem.u-szeged.hu 

Participating departments 
Department of Applied and Environmental Chemistry
Department of Colloid Chemistry
Department of Solid State and Radiochemistry
Nanostructured Materials Research Group
Reaction Kinetics Research Group

Research programmes
Solid-liquid and solid-gas interfacial properties of nanostructured materials. Preparation of noble metal, magnetic and semiconductor nanoparticles. Multilayer films prepared by self assembled and Langmuir-Blodgett methods. Optical and photocatalytical properties of semiconductor nanoparticles. Surface modification of nanoparticles using in nanocomposites. Catalytic synthesis of carbon nanotubes. Synthesis and characterization of different inorganic nanotubes. Hydrodehalogenation on noble metal containing catalysts. Synthesis and characterization of inorganic nanocomposities.
Atomic scale characterization of 2D model systems by scanning tunnelling microscopy. Nanoscale self-organization processes in hetero-epitaxial systems. Electron-, photon- and ion spectroscopy for characterization of surfaces and adsorbed species. Surface photochemistry. Electronspectroscopy studies of surface intermediers. Structure of solid surfaces. Surface species and gas phase products in the heterogeneous catalytic reactions studied by FTIR and mass spectrometry. Reforming of alcohols on supported metal catalysts. Effect of H2S on the different reaction of methane and carbon dioxide.

Courses
Surface chemistry, heterogeneous catalysis
Surface properties of solid and fluid interfaces. The structure of the adsorption layers, self-assembled structures. Surface excess properties at solid/gas and solid/liquid interfaces. Adsorption excess isotherms at S/G and S/L interfaces. Experimental methods for determination of the isotherms. Calculation methods for surface area determination.
Adsorption phenomena, chemisorptions theory, rate and activation energy of adsorption and desorption. Theory of contact catalysis. Determination of the parameters of heterogeneous catalysis. Reaction mechanisms, correlation between surface structure and catalytic activity. Preparation, types and classification of catalysts. Spectroscopy in catalysis, determination of surface structure and composition by modern surface science methods. Technological application of heterogeneous catalysis.

Structure and reactivity of solid materials
Characterization of structure of solid materials mainly semiconductors. Defect structures and conduction properties of semiconductor oxides. Defect types in solids, effects of incorporation of lower and higher valent ions. Theory and importance of solid phase reaction.

Modern spectroscopic methods in heterogeneous catalysis
Presentation of the importance of modern spectroscopic methods in the investigation of catalytic and surface chemistry processes. Characterization of the formation, stability, bonding mode and reactivity of surface complexes formed during catalytic reactions. Effect of surface additives on the reactivity of surfaces.

Chemistry of zeolites
Natural zeolites: occurrence, formation, mining, characterization and use. Synthesis methods, techniques of characterization (thermal, NMR, XRD analysis, IR, Raman and UV-VIS spectroscopy). Ion exchange, sorption and diffusion in zeolites, acid-base properties, stability and modification of zeolite structures. Catalytic activity and industrial processes utilizing zeolite based catalysts. Use of zeolites in separation processes and as detergent builders.

Regular mezo- and microporous structures
Methods for synthesis of mezo- and microporous structures, techniques of characterization (thermal, NMR, XRD analysis, IR, Raman and UV-VIS spectroscopy). Sorption and diffusion in porous structures, stability and modification of these types structures, carbon and inorganic nanotubes. Catalytic activity and industrial processes utilizing porous catalysts. Use of mezo- and microporous materials in separation processes.

Surface analytical methods
Basis and tools of ultrahigh vacuum technique. Concept of surface and interface. Basic knowledge of the modern electron spectroscopies. Characterization of metal and oxide surfaces by surface analytical methods. Determination of surface structure, investigation of the interaction of surface with reactants, study of chemical nature of adsorbates and intermediates by TDS, AES, LEED, XPS, UPS, ISS and different vibrational methods.

Application of infrared spectroscopy in heterogeneous catalysis
Theoretical and practical backgrounds of the utilization of IR spectroscopy in assignment of the surface species adsorbed and formed on the surface of catalysts. Presentation of experimental data obtained by IR spectroscopy in some practically important catalytic reactions.

Solid state surfaces and nanoparticles in the high technology
Basic knowledges about the atomic structure of solids (reconstructions on metal, ionic and covalent surfaces), the self-organizing processes in the heteroepitaxial growth and the applications of these phenomena in the nanoelectronics.

Catalytic oxidation processes
General feature of heterogeneous oxidation processes, Langmuir-Hinshelwood, Rideal-Eley, Mars-van Krevelen mechanism. Oxidation of ethene, production of acetaldehyde by Wacker-process. Catalytic oxidation of propene: formation of acrolein, acrylenitrile, acetone. Oxi-dation of butenes by catalytic dehydrogenation to methacrolein, methacrylonitrile, etc. Oxidation of aromatic hydrocarbons (benzene, toluene, xylenes, naphtaline). Catalytic ammoxidations. Inorganic oxidation processes, catalytic oxidation of SO2 and NH3.

Environmental catalysis
Production of environmentally friendly engine fuels by catalytic processes: catalytic cracking, hydrocracking, isomerization of light paraffins, alkylation, hydrodesulfurization. Production of oxygen containing additives, MTBE (methyl tert-butyl ether) and the characterization of the catalyst used in these processes. Catalytic transformation of exhaust gases. Reactions, catalysts, reactors for the transformation of CO, NOx and CxHy. Catalytic processes for reducing the different air pollutants. Advanced catalytic oxidation for reducing of water pollutants.

Thermodynamic properties of interfaces
Calculation of the thermodynamic potential functions from the Gibbs equation. Heat of immersion and enthalpy of displacement at solid/liquid interfaces. Immersional and flow microcalorimetric experiments. Surface properties of different adsorbents. Surface modification by surfactant and macromolecules. Adsorption from dilute solutions. Determination of the adsorption capacity with different calculation methods.

Preparation and properties of nanostructured materials
Nanoparticles in the colloidal dimensions. The effect of nanosizing on the physical properties of semiconductors optical and magnetic materials. Nanostructured materials in the nature: clay minerals, nanoporous systems, layer structured silicates, layer double hydroxides, graphites, and graphite-oxides. Interaction between polymers and nanostructured materials, nanocomposites. Preparation of nanoparticles: condensation from the gas phase, synthesis in micelles and microemulsions. Preparation of nanoparticles in adsorption layers as in nanophase reactor. The sol-gel technology.

Graphite fibers and nanotubes
Synthesis methods (PAN-based fibers, CVD method), physical and chemical properties and industrial application of carbon fibers. Introduction to the chemistry and physics of recently discovered carbon nanotubes: electronic and elastic properties, geometry, symmetry. Characterization of special carbon nanostructures such as onions, peapods, etc. Importance of their composite materials and other potential applications.

Interfacial equilibria and dispersion stability in aqueous medium
Formation of solid/water interface (hydration, solubility, active sites), characterization and measurement of surface charge (permanent and variable) development (ion adsorption, surface excess concentration). Surface charge compensation: electric double layer formation, electrostatic and surface complexation models (SCMs, possibility and limitation of data fitting). Colloidal stability in aqueous medium (DLVO and non-DLVO forces), interaction of similar and dissimilar particles. Surface force measurements (SMF, AFM), aggregation kinetics (DLS), structure and mechanical properties of particle network (SAXS and rheology).

4. Chemistry of Coordination Compounds
Programme director: Prof. Tamás Kiss DSc
Department of Inorganic and Analytical Chemistry
Phone: (+36 62) 544 337
E-mail: tkiss@chem.u-szeged.hu 

Participating departments
Department of Inorganic and Analytical Chemistry
Bioinorganic Chemistry Group

Research programmes
Co-ordination chemical interactions of essential and toxic metal ions with bioligands. The chemistry and biochemistry of insulin-mimetic V(IV) complexes. Preparation and charac-terization of bioactive organotin compounds. Coordination chemistry of sugar type ligands. Design of artificial metalloenzymes. The interactions of DNA and RNA with artificial nucleases. Macromolecular bioligands and metal ions – coordination chemistry and nanochemical applications.

Courses
Bio-inorganic chemistry
The course is compulsory and deals with the bilogical, biochemical and physiological aspects of metal ion-bioligand interactions occurring in living systems. It aims to comprehensively and systematically describe the role of various metal ions in terms of their place in the periodic table.

Chemical equilibria of co-ordination compounds
This is a compulsory course describing the various types of coordination chemical equilibria and the theoretical background of the characterization of complex equilibria. It introduces the application of various experimental techniques for describing complex equilibria, including the applicability of the techniques and the evaluation of the obtained experimental data.

Experimental techniques in co-ordination chemistry
This compulsory course is designed to give a more detailed picture of the contemporary experimental techniques used in the study of the structure and equilibria of co-ordination compounds. The methods introduced in the course include EXAFS, Mössbauer spectroscopy, calorimetry, magnetic susceptibility, ESR (EPR) and NMR spectroscopy.

Computational methods in co-ordination chemistry
This optional course gives a more detailed practical introduction to the various computational methods used in determining chemical speciation in systems with multiple pH-dependent equilibria. The main focus is put on the application of pH-potentiometry using glass electrode and on the fundamentals of molecular dynamics.

Metal ion co-ordination of bioligands
The course (optional) focuses on the proton- and metal ion binding properties of small and macromolecular compounds with biological activity. It deals with both the structural and thermodynamic aspects of these phenomena and presents a range of examples taken from a variety of living organisms.

The chemistry of toxic elements
The toxicity of the metal ions is dealt with in this optional course, including the absorption, transport, accumulation and excretion. The parameters affecting the toxicity of a given metal ion is also presented. The organ-specific effects of the various metal ions are also included.

Numerical evaluation of experimental results
This course (optional) deals mainly with mathematical modeling of chemical systems, including the inter-relation between the chemical and mathematical models, the application of a range of numerical approximations to the description of various chemical phenomena and the numerical solution of differential equation systems relevant to chemical problems.

Fundamentals of ESR spectroscopy
This optional course deals with the fundamental aspects of the electron spin resonance spectroscopy including the electron paramagnetism, susceptibility and magnetic resonance. The main topics include magnetic relaxation, the Zeman interaction, the magnetic anisotropy and the g-tensor. Examples are taken from Cu(II)-containing complex compounds and free radicals. It also introduces to the evaluation of the ESR spectra.

Chemistry of non-aqueous solutions, melts and extremely concentrated aqueous systems
The course deals with liquids beyond the realm of conventional aqueous solutions. The chemistry of non-aqueous and extremely concentrated solutions are presented in terms of their theory and various practical applications. The properties of these sytems are compared with those of melts.

Methodological and ethical questions of scientific research
This is an optional course. Subjects: The epistemological basis of scientific research. Following of scientific literature. The literature system of chemistry, secondary and tertiary forms of publication. Referred scientific journals. Methods of modern information collection. Efficient reading of publications. Surmounting of linguistic difficulties. Bring up the scientific problem. The principles of scientific thinking. The principle of causality. The hypothesis. The logical principles of deduction. The benefits and limits of analogies. The intuition. The limits of provability. The falsification. The design of experiments. The problem and limits of chemical purity. Preliminary experiments. Sequential experiments. The possibilities of decisive experiment. The repeatability. Evaluation of the results. The ways of representation. Empirical relations. The principles of statistical evaluation. Equivalent interpretations. The inherent consistency. The psychology of discovery. The particularities of applied research. The patent. Ethical terms of scientific research and publication. The ethics of project selection. The plagiarism. The ethics of authorship. Machinations and deceptions. The principles of writing of scientific publications. Editorial issues. The basis of scientometry. Science and society.

5. Physical chemistry 
Programme director: Prof. Csaba Visy DSc
Department of Physical Chemistry and Material Science
Phone: (+36 62) 544 667
E-mail: visy@chem.u-szeged.hu 

Participating department
Department of Physical Chemistry and Material Science

Research programmes
- Electrochemistry of conducting polymers
- Electrochemistry of fullerenes
- Composite materials based on conducting polymers and carbone nanotubes
- Preparation and properties of self-assembly layers
- Electrocatalysis
- Corrosion
- Equilibrium, kinetic and mechanistic study of complex chemical systems
- Development of the experimental and computational techniques used in chemical kinetics
- Study of the stability of chemical fronts in physical fields.

Courses
Interfacial electrochemistry
Thermodynamics of galvanic cells. Thermodynamics and structure of electrochemical double layer. Electrokinetic phenomena. Types of electrodes. Redox potential. Pourbaix-diagram. Liquid-interface potential. Kinetics of simple charge-transfer processes. Effect of diffusion, convection, chemical reactions and adsorption. Electrocatalysis. Electrochemical corrosion. Industrial electrolytical processes. Conversion of energy. Application of electrochemistry in environmental and analytical chemistry.

Electrochemical methods
Characteristic parameters of electrochemical cells. Aqueous and non-aqueous solutions, methods for 2 or 3 electrode arrangements, reference electrodes. Reversible, quasi-reversible and irreversible processes. Characterization of stationary processes, potentiostatic, galvano-static methods. Characterization of transient processes. Cyclic voltammetry. Differential impulse voltammetry. AC impedance voltammetry. Semiconductors, photoelectrochemical methods. Non-electrochemical methods (IR, Raman, ellipsometry, XPS, AFM, STM, EQCM). Controlling electronic circuitries.

Electrochemistry of homogeneous systems
Electrostatic interactions in bulk phases and solutions. Ion-solution interactions, Born model. Ion-ion interactions, Debye-Hückel model. Stability of ions in solutions. Iontransport in solutions and in solids. Redox processes in homogeneous phases. Methods of studies.

Bioelectrochemistry
Equilibrium and nonequilibrium electrochemical systems. Fundamental properties of charge-transfer. Metal-liquid, semiconductor-liquid, insulator-liquid and liquid-liquid interface. Electronic and ionic conduction in biology. Stationary and transient conduction. Interfaces in biology. Biocells and membranes. Structure of biomembranes. Ionic conduction in biomembranes. Membrane phenomena and membrane potential. Overpotential and heterogeneous kinetics on biological interfaces. Role of hydration.Conducting polymers Preparation of CP, chemical and electrochemical processes in aqueous and nonaqueous solvents. Anodic and cathodic transformation of CP-s. Methods of study of CP. In-situ techniques. In-situ spectroscopy (UV-visible, IR ESR), electrochemical quartz-crystal microbalance (EQCM), laserbeam-deflection (LBD), in-situ electrochemical impedance measurement (EI). Application of CP-s.Conducting polymer based composite materials.

Electrocatalysis
Structure of electrochemical double layer. Fundamentals of electrochemical kinetics. Adsorption, adsorption isotherms. Metallic electrocatalysis. Surface modification. Hydrogen evolution and oxidation. Oxygen evolution and reduction. Chlorine evolution. Electrocatalytic organic reactions. Enzymatic electrocatalysis. Electrocatalysis in energy conversion. Electrocatalysis and environmental protection.

Electrochemical corrosion
Thermodynamic basis of electrochemical corrosion. Pourbaix-diagrams. Stability of water. Fe-H2O, Zn-H2O and Cu-H2O systems. Kinetics of electrochemical corrosion. Anodic and cathodic processes. Hydrogen evolution. Polarization diagrams. Effect of various factors on rate of corrosion (pH, temperature, flowrate). Passivity. Soil and microbiological corrosion. Atmospheric corrosion. Methods of corrosion protection.

Advanced kinetics
The course is compulsory and deals with the following aspects of the present day kinetics. Exchange reactions. Transition state theory and application. Reactions in solutions. Nonlinear kinetics. Characterization of chemical fronts. The effect of chemical and thermal dilatation and contraction. Chemical waves in physical fields. Bistability in CSTR. Case studies for the development of the kinetic models. Thermochemical kinetics. Photochemical kinetics and atmospheric chemistry. Study of fast reactions, experimental techniques. Survey of the mathematical and numerical methods.

Case studies for creating kinetic models
The aim of the optional course is to show all the experimental, computational methods and chemical considerations used in historically important kinetic systems, such as: decomposition of hydrogen peroxide catalyzed by iron(II) and iron(III), hydrolysis of diesters, reaction between iodine and acetone, reaction between tetrathionate and chlorous acid.

Practical methods for evaluation of kinetic data
The aim of the optional course is to give the theoretical background and the practice through worked examples of all of the numerical methods used in chemical kinetics. The most important topics are as follows. Iteration methods. Numerical differentiation and integration. Curve fitting with explicit and implicit functions. Linear regression. Statistical considerations. Solution of nonlinear system of equations.

Oscillatory reactions. Chaos and chemical waves
This optional course deals with the most important aspects of nonlinear dynamics. Historical survey. Linear stability analysis. Phase diagram, bistability, hysteresis, stationary points. Focus and saddle points. Oscillatory reactions. Mechanism of the Beoluszov - Zhabotinskii reaction. Design of oscillatory reactions. FKN mechanism. The Oregonator model. Chemical chaos. Routes to chaos. Chemical waves, dispersion curves. Lateral instability. Turing structures.

Theoretical reaction kinetics
Formal kinetics of simple systems. Kinetics in complex systems. The steady state treatment. Sensitivity analysis. The use of different program packages (CHEMKIN, KINAL). Theoretical description of elementary reactions. Characterization and calculation of potential energy surfaces. Unimolecular reactions. The RRK and RRKM theory and their application. Transition state theory. Thermochemical kinetics. Survey of the methods of molecular dynamics. Semiempirical methods.

6. Synthetic Organic Chemistry
Programme director: Assoc. Prof. János Wölfling DSc 
Department of Organic Chemistry
Phone: (+36 62) 544 277
E-mail: wolfling@chem.u-szeged.hu 

Participating departments
Department of Organic Chemistry

Research programmes
Heterogeneous asymmetric syntheses. Preparation, characterization and application of different types of metal catalysts and heterogenized metal complexes. Cyclization reactions of D-secosteroids. Theoretical and practical problems of synthesis of progesteron compounds with agonist and antiagonist activity. Synthesis and stereochemical investigations of D-substituted steroids. Transformation of organic compounds induced by electrophilic catalysts. Preparation of solid catalysts by surface and structural modifications and their application in organic transformations.

Courses
Stereoselective syntheses
Basic vocabulary and principles of stereochemistry and stereoselective transfor­mations. Stereoselective catalytic hydrogenations using Rh phosphine complexes and chirally modified solid catalysts. Stereoselective oxidations. Stereoselective C–C bond formation reactions (additions to carbonyl group, aldol reactions, alkylation of enolates, pericyclic reactions).

Enantioselective heterogeneous catalytic syntheses
Methods to prepare chiral heterogeneous catalysts. Compounds for chiral modifications. Enantioselective reactions: hydrogenation and transfer hydrogenation, oxidation (epoxidation, dihydroxylation), condensations (aldol reaction, Michael condensation), diene synthesis, cyclopropanation and aziridination, alkylation, hydroformylation, hydrosilylation.

Reaction mechanisms in organic chemistry
The main parts of the course are the following: rules for writing mechanisms, possi­bilities for determination of a mechanism. Radical and ionic pathways. Additions, elimi­nations, substitutions. Oxidations, reductions, rearrangements. The examples discussed are focused on the new synthetic methods in organic chemistry.

Chemistry of steroids (two-semester course)
Steroid types. Correlation of cholestanol with coprostanol. Bile acids. Correlation of bile acids with cholesterol. Cardiac glycosides and other cardenolide aglycones. Saponins. Sex hormones (estrogens, progestogens, androgens). Isolations of estrane and other sources of estrane. Total synthesis of sex hormones. Adrenocortical hormones.

New synthetic methods
The basic concepts for retrosynthetic analysis. Types of strategies for retrosynthetic analyses. Multistrategic analysis of different natural products (alkaloids, heterocycles). Pericyclic reactions in the synthesis of natural products. Tandem processes in synthesis. Principle of the Domino-process. Combinatorial chemistry. Protective groups in organic syntheses.

Biochemistry of steroid hormones
Steroid hormones in the vertebrates. Basic principles of the endocrin regulation. Physiological functions of sexual steroids: androgens, estrogens, progestogens and corticosteroids. Mechanisms of action of steroid hormones. Enzyme systems in the biosynthesis of steroid hormones. Methods of the hormone laboratory. Methods in steroid research: molecular biology and bioinformatic tools, in vitro measurements of enzyme kinetics. Steroid hormone receptors: pharmacology of agonists and antagonists.

7. Theoretical Chemistry
Programme director: Prof. Botond Penke MHAS 
Department of Medical Chemistry (Faculty of General Medicine)
Phone: (+36 62) 545 135
E-mail: penke@ovrisc.mdche.u-szeged.hu 
Web: http://www.phd.szote.u-szeged.hu/Elmeleti_DI.htm 

Participating departments
Department of Medical Chemistry
Department of Organic Chemistry
Department of Applied and Environmetal Chemistry
Department of Physical Chemistry
Department of Mechanical and Process Engineering
Supramolecular ans Nanostructured Material Research Group
Biologycal Research Center of HAS

Research programmes
Theoretical and experimental investigation of the 3 dimensional structure of peptides and proteins. Theoretical study of conformational structures of peptides. Conformational analysis of peptides using Fourier-transform methods. Investigations of periodic polimers by the methods of theoretical solid state physics. Development of density functional theory and its application to excited states. Entropy and information theory. The role of entropy during chemical motions. Application of entropy-terms in conformational analysis. The role of bioactive molecules in health and diseases. Theoretical and experimental investigation of mechanisms of organic reactions. Conformational analysis and investigation of reactions of biological importance. QSAR methods. Interactions between proteins and peptides. Drug design. Investigation of Born – Oppenheimer energy surfaces. Design of drug agents. Study of molecules by using quantum-algebra and combinatorical methods. Theoretical homogenous and heterogenous catalysis. Theory of oxidative stress. Ab initio study on radicals and radical scavengers. Extension of the limits of ab initio calculations. Quantum chemical applications in the area of vibrational spectroscopy and structure research. Chemometr.

Courses
Computations and analysis of potential energy surfaces (lecture)
In the first part of the course, the analysis as well as chemical and biological application of potential surfaces are presented. In the second part of the course, the methods of generating potential energy surfaces are discussed including ab initio Hartree-Fock and Post-Hartree-Fock Methods (CI, DFT)

Computations and analysis of potential energy surfaces (exercise)
After an introduction to computational details (Linux Operating System, Graphic Interfaces, Gaussian package) project oriented computational laboratory will be initiated. Every student will select a project in consultation with one of the teaching staffs.

Conformational analysis of peptides
After introducing the basic concepts of multivariable potential energy surfaces (PES) their mathematical analysis and the role chemistry plays in shaping the potential energy surfaces, the Ramachandran PES are explored. The validity of separation of backbone and sidechain conformations are explored. The conformations of peptides and oligopeptides are discussed leading to secondary structural elements of proteins.

Molecular mechanics and dynamics
The quantum mechanical basis of the formulation and utilization of force-field is introduced. The application of typical force fields (MM2, MM3, MM4, AMBER, CHARMM, OPLS, GROMOS, GROMACS, etc.). The utility of implicit and explicit solvent models are critically assessed. The computation of free energy and the role of Molecular Dynamics and Monte Carlo computations in drug design are discussed.

Application of modern multi-variable statistical methods in the study of structure activi-ty and structure-properties relationships
Quantitative Structure-Activity Relationships (QSAR) and Quantitative Structure-Property Relationships (QSPR) are discussed in terms of multivariable descriptors. The use of Multiple Linear Regression (MLR) Analysis and Principal Component Regression Analysis will be critically assessed.

Structural bioinformatics
The aim of the course is to make acknowledgements on the tools for the characterization of protein structures, protein-small molecule (ligands/drug-like molecules), protein-protein and protein/small molecules with water molecules interactions. The tools are molecular mechanics methods modelling gas phase/solution media and molecular dynamics in implicit/explicit solvent models. Different methods applied in molecular dynamics will be discussed.The importance of the solution of Poisson-Boltzmann equation will be discussed at different pHs and ionic strengths. The methods of finding scaffolds (by shape and electrostatic complementary) by HTS (High-Throughput-Screening) or fragment types prediction of effective design of molecules will be reported.

Introduction to the quantum theory of atoms and molecules
After a short overview of the quantum mechanical background, the most popular methods of ab initio quantum chemistry are discussed such as Hartree-Fock and electron correlation methods (many-body perturbation theory, configuration interaction and coupled cluster methods) as well as the basics of the density functional theory.

Quantum chemistry of periodic polymers
Using the formalism of the solid state physics, generalization of the fundamental quantum chemical methods (Hartree-Fock, correlation methods and density functional theory) is discussed. Some representative applications of the theory are also presented like structural and electronic properties of conducting and semiconducting polymers, biopolymers and nanotubes.

Density Functional Theory
Following a brief mathematical (functional derivation) and historical (Thomas-Fermi model) introduction of the Density Functional Theory (DFT), the basic theorems (Hohenberg-Kohn I, II) and calculation scene (Kohn-Sham equation) are proved. The derivation of the simplest exchange functional form (X-alpha) is discussed in detail, and the improving methods (gradient correction) as the hybrid and orbital dependent functionals are also analyzed. Finally, the extends of the original theorems (excited states theorems, time depending DFT) are also presented

Introduction to theoretical chemistry
The goal of the two-semester course is to provide a strict theoretical (mathematical) background to learn advanced quantum mechanics, quantum chemistry, computational chemistry and molecular modeling. By the end of the course it is expected from students to have almost all the theoretical tools they need in studying chemistry at the highest level of theory.

Quantum organic chemistry
Application of modern quantum chemistry to organic molecules to elucidate their structures and other physical and chemical properties including electrostatic, magnetic, spectroscopic and thermochemical properties. By the end of the course, the students can start real scientific projects in the field in question.

Quantum-algebraic-combinatoric study of molecules
The joint application of quantum chemistry, abstract algebra and applied combinatorics to enumerate the various isomers (structural, conformational, etc.) of basic molecules. Simple QSPR and QSAR methods are also considered for modeling purposes and compared to more sophisticated quantum chemical models.

Introduction to quantum mechanics
Planck and Einstein – What is light? Diffraction. Black-body radiation. Photon-particle properties. Bohr – Early quantum theory. Theoretical inconsistencies and their resolution. Heisenberg – The birth of quantum mechanics. Vibrations classically and quantized. Matrix mechanics. De Broglie and Schrödinger – Wave mechanics Electron-waves. Fundamental problems in wave mechanics. Schrödinger – Beyond wave mechanics. The Schrödinger-equation. Born and Heisenberg – Interpretation of the new world. Probability interpretation. Uncertainty relation. Outlook to modern quantum chemistry. Model chemistry by ab initio calculational methods.

Molecular modeling for vibrational spectroscopy
Classical mechanical preliminaries - harmonic and anharmonic oscillators, normal frequencies. Quantum chemical foundations of infrared and Raman spectra. Transition probability, intensities, selection rules. Computational tools for structural modeling Theoretical methods: Semiempirical, scaled QM and related methods. Overview of spectroscopic softwares.

Representative dissertations (title, author, supervisor, year)

1. Preparation and characterization of a multi- functional polymer reinforcing nanomaterial Endre Horváth, Prof. Imre Kiricsi, 2009
2. Magnetic composites of electrically conducting polymers, Csaba Janáky, Prof. Csaba Visy, 2009
3. Synthesis and characterization of intelligent hydrogel/clay and hydrogel/gold nanoparticle hybrid materials, László Janovák, Prof. Imre Dékány, 2009
4. Interaction of bioinspired multihistidine ligands with zinc(II),cooper(II) and nickel(II) ions, András Kolozsi, Prof. Tamás Gajda, Béla Gyurcsik, 2009
5. A comparative study of individual and simultaneous evaluation of kinetic measurements, Balázs Kormányos, Gábor Peintler, Attila Horváth, 2010
6. Optical, structural and photoelectric properties of zinc oxide nanoparticles and hybrid thin layers Edit Kunné Pál, Prof. Dékány Imre, 2009
7. Synthesis and biological investigation of nitrogen- and oxygen-containing heterocyclic steroids Dóra Ondré, János Wölfling, 2009
8. Characterization of the self-assembly of functional and gemini surfactants in the bulk phase and on the solid/liquidinterface, Annamária Barbara Páhi, Zoltán Király, 2010
9. Investigations on hydrogenation model catalysts based on novel support materials, Róbert Rémiás, Assoc. Prof. Zoltán Kónya, Ákos Kukovecz, 2009
10. Qualitative and Quantitative Mass Spectrometry in Proteomics, Emília Szájli, Katalin Medzihradszky-Fölkl, 2009