D. Membership in International Organisations and Societies Name Organisation or Society Position Valid date Valach Fedor Int. Society for Theoretical Chemical Physics, Erlangen, Germany member 1990 Laurinc Viliam Int. Society for Theoretical Chemical Physics, Erlangen, Germany member 1990 Fedorko Pavol European Physical Society member 1994 Valach Fedor European Physical Society member 1994 Holá Oľga European Physical Society member 1994 E. Visitors from abroad Name Organisation or Institution State Hofman O. Technische Universität Graz Austria Hofman O. Technische Universität Graz Austria Kelterer A.-M. Technische Universität Graz Austria Date / Duration July <strong>2006</strong> (4 days) Aug. <strong>2006</strong> (15 days) July. <strong>2006</strong> (4 days) F. Visits of Staff Members and Postgraduate Students in Foreign Institutions Name Organisation / Institution / Conference State Valach F. Laurinc V. Lukeš V. XVth Winter School on Coordination Chemistry, Karpacz & Faculty of Chemistry, University of Wroclaw (Prof. J. Mrozinski) Central European Symposium on Theoretical Chemistry, Zakopane Central European Symposium on Theoretical Chemistry, Zakopane Poland Poland Poland Lukeš V. Technische Universität Graz (Dr. A.-M. Kelterer) Austria Holá O. Research in Didactics of Science, 2nd International Conference, Krakow Poland Holá O. XXVIII. Days of Radiation Protection, Luhačovice Czech Republic Fedorko P. Fedorko P. Pálszegi T. Max-Planck Institut für Festkörperphysik, Stuttgart (Dr. S.Roth) International conference on Science and Technology of Synthetic Metals (ICSM <strong>2006</strong>), Dublin Institute of Physical and Theoretical Chemistry, Graz University of Technology (Dr. A.-M. Kelterer) Germany Ireland Austria Date / Duration Dec. <strong>2006</strong> (5 days) Sept. <strong>2006</strong> (4 days) Sept. <strong>2006</strong> (4 days) Oct. <strong>2006</strong> (6 days) June-July <strong>2006</strong> (6 days) Oct. <strong>2006</strong> (14 days) Nov-Dec <strong>2006</strong> 14days July <strong>2006</strong> (8 days) June <strong>2006</strong> (5 days) VII. THESES AND DISSERTATIONS B. Graduate Theses (MS Degree) for state examinations after five years of study Name Title of Thesis Supervisor Roland Šolc Viera Malachovská The theoretical study of dentrimers of triphenylamine type in different oxidation states Electric field effect on the growth and characteristics of model microorganisms and mammalian cells Lukeš V. Fedorko P. 102
VIII. PUBLICATIONS Article in journal [1] Cibulková, Zuzana, Polovková, Júlia, Lukeš, Vladimír, Klein, Erik: DSC and FTIR study of the gamma radiation effect on cis-1,4- polyisoprene. Journal of Thermal Analysis, vol. 8, pp. 709-713, <strong>2006</strong>. [2] Gowda, T., Paulus, H., Kožíšek, J., Tokarčík, M., Fuess, H.: Effect of Substitution on the Molecular Geometry of N-(2/3/4-Substitutedphenyl)-2,2-dichloro-acetamides, 2/3/4-XC6H4NH-CO-CHCl2 (X = CH3 or Cl). Z. Naturforsch. A, vol. 61A, pp. 675 – 682, <strong>2006</strong>. [3] Gróf, M., Milata, V., Kožíšek, J., Tokarčík, M.: 3-(Methylaminomethylene)pentane-2,4-dione. Acta Crystallographica E, vol. E62, pp. O4060-O4061, <strong>2006</strong>. [4] Juma, M., Koreňová, Z., Markoš, J., Annus, J., Jelemenský, Ľ.: Pyrolysis and combustion of scrap tire. Petroleum and Coal, vol. 48, pp. 15-26, <strong>2006</strong>. [5] Juraščík, M., Blažej, M., Annus, J., Markoš, J.: Experimental measurements of volumetric mass transfer coefficient by the dynamic pressure – step method in internal loop airlift reactor of different scale. Chemical Engineering Journal, vol. 125, pp. 81-87, <strong>2006</strong>. [6] Juraščík, M., Hucík, M., Sikula, I., Annus, J., Markoš, J.: Influence of biomass on the hydrodynamics of an internal loop airlift reactor. Chemical Papers, no. 6, vol. 60, pp. 441 - 445, <strong>2006</strong>. [7] Juraščík, M., Sikula, I., Annus, J., Markoš, J.: Design and scale – up of airlift bioreactors. Inzeneria i Aparatura Chemiczna, vol. 45, pp. 96-98, <strong>2006</strong>. [8] Klein, Erik, Lukeš, Vladimír: 2. Study of gas-phase O-H Bond Dissociation Enthalpies and Ionization Potentials of Substituted Phenols - Applicability of ab initio and DFT/B3LYP Methods.. Chemical Physics, vol. 330, pp. 515-525, <strong>2006</strong>. [9] Klein, Erik, Lukeš, Vladimír: 4. DFT/B3LYP Study of the Substituent Effect on the Reaction Enthalpies of the Individual Steps of Single Electron Transfer - Proton Transfer and Sequential Proton Loss Electron Transfer Mechanisms of Phenols Antioxidant Action.. Journal of Physical Chemistry, no. 12312-12320, vol. 110, <strong>2006</strong>. [10] Klein, Erik, Lukeš, Vladimír: DFT/B3LYP study of O–H bond dissociation enthalpies of para and meta substituted phenols: Correlation with the phenolic C–O bond length. Journal of Molecular Structure – THEOCHEM, vol. 767, pp. 47-54, <strong>2006</strong>. [11] Klein, Erik, Lukeš, Vladimír, Cibulková, Zuzana, Polovková, Júlia: Study of N-H, O-H, and S-H bond dissociation enthalpies and ionization potentials of substituted anilines, phenols, and thiophenols. Journal of Molecular Structure – THEOCHEM, <strong>2006</strong>. [12] Klein, Erik, Matis, Martin, Lukeš, Vladimír, Cibulková, Zuzana: The applicability of AM1 and PM3 semi-empirical methods for the study of N-H bond dissociation enthalpies and ionisation potentials of amine type antioxidants. Polymer Degradation and Stability, vol. 91, pp. 262-270, <strong>2006</strong>. [13] Koreňová, Z., Juma, M., Annus, J., Markoš, J., Jelemenský, Ľ.: Kinetics of Pyrolysis and Properties of Carbon Black from a Scrap Tire. Chemical Papers, no. 6, vol. 60, pp. 422 - 426, <strong>2006</strong>. [14] Lukeš, Vladimír, Ilčin, Michal, Laurinc, Viliam, Biskupič, Stanislav: On the structure and physical origin of van der Waals interaction in zinc, cadmium and mercury dimers. Chemical Physics Letters, vol. 424, pp. 199-203, <strong>2006</strong>. [15] Lukeš, Vladimír, Matuszná, Katarína: Density functional study of structural and opto-electronical properties of fluoranthenopyracylene oligomers in their neutral and oxidized forms. Journal of Molecular Structure – THEOCHEM, no. 3, vol. 2, pp. 55, <strong>2006</strong>. [16] Lukeš, Vladimír, Pálszegi, Tibor, Milota, Franz, Sperling, Jaroslaw, Kauffmann, Harald Friedrich: Density matrix analysis, simulation, and measurements of electronic absorption and fluorescence spectra of spirobifluorenes. Journal of Physical Chemistry A, vol. 110, pp. 1775-1782, <strong>2006</strong>. [17] Lukeš, Vladimír, Polovková, Júlia, Rapta, Peter, Végh, Daniel: The experimental and theoretical characterisation of the phenylperfluorophenyl pi-pi and hydrogen bond interactions in the aldimine co-crystal. Chemical Physics, vol. 326, pp. 271-280, <strong>2006</strong>. [18] Mičušík, M., Omastová, M., Nógellová, Z., Fedorko, P., Olejníková, K., Trchová, M., Chodák, I: Effect of crosslinking on the properties of composites based on LDPE and conducting organic filler. European Polymer Journal, vol. 42, pp. 2379-2388, <strong>2006</strong>. [19] Polovková, Júlia, Klein, Erik, Cibulková, Zuzana, Lukeš, Vladimír: FTIR study of gamma-irradiated cis-1,4-polyisoprene.. Chemical Papers, vol. 60, pp. 327-332, <strong>2006</strong>. [20] Rusnák, A., Murárová, A., Olejníková, K., Fedorko, P.: Electrical conductivity of the PET and PP textile materials with modified surfaces. Chemické Listy, vol. 100, pp. 754-755, <strong>2006</strong>. [21] Szöcs, Vojtech, Pálszegi, Tibor, Lukeš, Vladimír, Sperling, Jaroslaw, Milota, Franz, Jakubetz, Werner, Kauffmann, Harald-Friedrich: Two-dimensional electronic spectra of symmetric dimers: Intermolecular coupling and conformational states. Journal of Chemical Physics, vol. 124, pp. 1211-1245, <strong>2006</strong>. [22] Valach, Fedor, Melník, Milan, Bernardinelli, Gérald, Fromm, Katharina M.: A structural study of copper(II) carboxylates: Crystal structure and physical characterisation of [Cu2(2-bromopropionato)4(caffeine)2]. Journal of Chemical Crystallography, no. 9, vol. 36, pp. 571-580, <strong>2006</strong>. [23] Šeršeň, František, Vencel, Tomaš, Annus, Július: Silymarin and its components scavenge phenylglyoxylic ketyl radicals. Fitoterapia, vol. 77, pp. 525–529, <strong>2006</strong>. [24] Šeršeň, František, Vencel, Tomaš, Annus, Július: Silymarin and its components scavenge phenylglyoxylic ketyl radicals. Fitoterapia, vol. 77, pp. 525–529, <strong>2006</strong>. 103
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ANNUAL REPORT 2006 Faculty of Chemi
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FOREWORD The Faculty of Chemical an
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B. Research laboratories: Laborator
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signal transducers are investigated
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(Pavol Tarapčík). The project is
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Department of Organic Chemistry, Un
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Kirchner, M. 29th International Sym
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Čacho, F. On-line Preconcentration
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DNA, dsDNA damage and apoptosis in
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[19] Flickyngerová, Soňa, Ovádek
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techniques for ultratrace pesticide
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METHODS. In Absracts of the 29 th I
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Comenius University, Faculty of Pha
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INSTITUTE OF INORGANIC CHEMISTRY, T
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MVTS Project No NEM/Slov/DAAD/Darm0
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Institute of Applied Synthetic Chem
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Koman, M. Institute of Chemical Tec
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type ligands. International Journal
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IV. CURRENT RESEARCH PROJECTS VEGA
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[4] Bakošová, M., Baleja, J., Vas
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7. International Scientific-Technic
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5. semester (Bc) Technical English
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DEPARTMENT OF MANAGEMENT Head of De
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TENTO, Inc. Žilina Chemosvit, Inc.
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Name Organisation or Institution St
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[35] Špirko, D.: Globálne marketi
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[10] Janiga, I., Mocák, J., Cisko,
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Slovak Academy of Sciences, Bratisl
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Lásiková Angelika Slovak Society
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Article in journal [1] Babjak, Mate
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Laboratory practice I 0/0/8 Daučí
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Hudec P. 17th International Congres
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1. semester (MSc) Chemical Physics
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Production and Processing of Rubber
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Rubber Research Institute Matador,
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Urogiová E. German Rubber Conferen
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