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DEPARTMENT OF CHEMICAL PHYSICS Head of Department: Telephone: ++421252963420 Assoc. Prof. Viliam Laurinc, PhD. Fax: ++421252493198 E-mail: viliam.laurinc@stuba.sk I. STAFF Full Professors: Fedor Valach, PhD., DSc. Associate Professors: Pavol Fedorko, PhD.; Oľga Holá, PhD.; Viliam Laurinc, PhD.; Vladimír Lukeš, PhD. Assistant Professors : Július Annus; Ladislav Bušovský; Ľubomír Tancer (till 31.8.2006); Miroslav Tokarčík, PhD.; Daniela Žilinská; Michal Ilčin (since 1.9.2006) Research Fellows: Tibor Pálszegi, PhD. PhD Students: Michal Ilčin; Katarína Olejníková, Roland Šolc (since 1.10.2006) Technical staff: Anton Adamko; Zdenka Halaburková (till 31.7.2006) II. TEACHING AND RESEARCH LABORATORIES A. Teaching laboratories: Laboratory of Physics I. Laboratory of Physics II. B. Research laboratories: Laboratory of X-ray Diffraction Laboratory of Electrical Properties of Conducting Polymers Laboratory of Gamma Radiation SourceLaboratory of Computational Chemical Physics III. TEACHING A. Undergraduate Study: 1. semester (Bc) Seminar in Basic Physics 0/2/0 Bušovský, Bučinský, Gál, Gróf, Ilčin, Tokarčík 1. semester (Bc) Physics I 2/2/0 Bušovský, Fedorko, Holá, Laurinc, Lukeš, Tokarčík, Valach, Žilinská Physics Laboratory I. 0/0/2 Annus, Olejníková, Pálszegi 2. semester(Bc) Physics II. 2/2/0 Bušovský, Holá, Fedorko, Laurinc, Lukeš, Tokarčík, Žilinská, Valach Physics Laboratory II. 0/0/2 Annus, Pálszegi, Olejníková 6. semester (Bc) Semestral project 0/0/4 Lukeš, Ilčin 5. semester (Bc) 2. semester (MSc) Modelling of the Molecular Properties Statistical Thermodynamics 2/2/0 Laurinc, Lukeš 2/1/0 Laurinc, Lukeš B. PhD Study: Biophysics I 2/0/0 Valach 98
IV. CURRENT RESEARCH PROJECTS A. VEGA Project No 1/3572/06 Molecular modelling of the structural fragments containing the transition element atoms in the crystal structures of metalloproteins (Fedor Valach) Methods development for the structure solution of fragments involved in the crystal structures of metalloproteins. Molecular modelling of the structural fragments and quantification of their basicity properties. Structural correlations determination of hydrogen bonds and their structural interpretation for the crystal structures of organic, organometallic and coordination compounds. Prediction of valence-bond structure of anionic fragments in the crystals of proteins. Determination and interpretation of the correlations between the metal-ligand bond lengths in the structures of metalloproteins. The criteria development for reliability testing of the protein crystal structures solved from the X-ray and synchrotron diffraction data. Project duration: from 01.01.2006 to 31.12.2008 B. VEGA Project No 1/3036/06 Research of elektro-optical properties of novel organic materials as precursors with potential application in electronic and nanotechnology (Vladimír Lukeš) Quantum-chemical study (at the ab initio, DFT and semiempirical levels) of the electronic structure and properties of benzenoid and heterocyclic compounds of furane, thiophene, pyrrole, imidazole and pyrazine derivatives with potential electro- and photoactive properties will be performed. The basic relations between structure (e.g. conformations, effective conjugation length, effect of substitutents), microscopic quantities (dipole moments, polarizabilities, hyperpolarizabilies, HOMO-LUMO separation) and absorption and luminescence spectral characteristics will be investigated. A selection of new molecules which are perspective candidates for electrooptical applications and nano-technique will be proposed on the basis of this research. Project duration: from 01.01.2006 to 31.12.2008 C. VEGA Project No 1/2021/05 Physical properties of conducting polymers, conducting polymer nanocomposites and new conjugated systems (Pavol Fedorko) The project deals with two representatives of the conducting polymers, doped polyaniline and doped substituted polythiophene gels, in which the effect of the structural disorder on the electrical properties is studied. In doped polyaniline, disorder is created by thermal and irradiation aging of the material and by adding plasticizers. This also gives information useful from the application point of view. In the frame of this part of the project, the metallic character of the conductivity of doped polyaniline is investigated more in detail. In substituted polythiophene gels, the conformational state of the polymer network and thus the degree of the structural disorder is varied by swelling in solvents and the dependence of the conductivity of the gel on its swelling ratio is studied. Preparation and properties of conducting polymer nanocomposites as materials enlarging the application potential of the conducting conjugated systems are also studied, using polypyrrole covered nanoparticles and carbon nanotubes as conducting fillers. Theoretical modeling and design of new aromatic and heteroaromatic conjugated systems with properties interesting from the point of view of applications in molecular electronics are also part of the project. Project duration: from 01.01.2005 to 31.12.2007 D. VEGA Project No 1/1376/04 Nonlinear optical spectroscopy of molecules and systems with energy transfer (Tibor Palszegi) The influence of the intermolecular electronic and vibrational coupling on the energy transfer between the electronic states of molecules and molecular systems is studied by theoretical methods of nonlinear optical spectroscopy (photon-echo, pump-probe, time-dependent fluorescence). The nonlinear optical signals are analysed to get information on the electronic coupling, vibrational coherence and inhomogeneous with of spectral lines. The 2D signal analysis is applied also for the identification of molecular conformations. Project duration: from 1.1.2004 to 31.12.2006 E. APVT Project No 20-005004 Study of stabilisers in polymer matrices – relation between their structure and stabilising effects (Vladimír Lukeš) Project is oriented on finding suitable (environment-friendly and non-toxic) antioxidants and their concentration relations which are necessary for effective stabilization of polymers (e.g. polyisoprene, PVC, polyurethane, etc.). 99
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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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B. International Cooperation Instit
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C. Dissertations (PhD) Name Title o
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III. TEACHING A. Undergraduate Stud
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B. International Cooperation Instit
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control. Developed algorithms, cont
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Control Engineering Laboratory, FEI
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F. Visits of Staff Members and Post
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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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VIII. PUBLICATIONS Book [1] Baran,
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[35] Špirko, D.: Globálne marketi
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IV. CURRENT RESEARCH PROJECTS Conju
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C. Membership in Domestic Organizat
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[10] Janiga, I., Mocák, J., Cisko,
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DEPARTMENT OF ORGANIC CHEMISTRY Hea
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APVV project LPP-0238-06 Asymmetric
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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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DEPARTMENT OF ORGANIC TECHNOLOGY He
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project in the field of catalytic p
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Hronec M. SC ICT, Praha CR 28. - 29
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[19] Vlčko, Miroslav, Hronec, Mila
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Laboratory practice I 0/0/8 Daučí
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Hudec P. 17th International Congres
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[19] Klepáčová, Katarína, Mrave
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1. semester (MSc) Chemical Physics
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Value Chain (Peter Šimon) FP6 EU p
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F. Visits of Staff Members and Post
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C. Dissertations (PhD) Name Title o
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[52] Šimon, P., Illeková, E., Moj
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the thiphene-thiophene versus pheny
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VIII. PUBLICATIONS Book [1] Bobrík
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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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Slovenská konference POLYMERY 2006
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