Foreign Cooperating Institutions - Institute of Inorganic Chemistry ...

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Field of Scientific Interest The Department is engaged in three main research areas. Research activities of the first field are focused on developing advanced computational methods for treating electron correlation in molecules and solids. The second area covers studies on magnetic and electric properties of medium-sized systems including calculations of NMR and EPR parameters of organometallic, biologically and catalytically active substances. Another related direction is connected with development and application of relativistic approaches for calculation of NMR and EPR parameters for heavy-element compounds. X-ray crystal structure determination and vibrational spectroscopy by inelastic neutron scattering in combination with solid state DFT calculations of technologically important materials is the objective of the third research field. International and National Projects FUNMIG: Fundamental processes of radionuclide migration FP6-EURATOM Project No. 516514 Duration: 01/2005 – 12/2008 Coordinator from IIC: Dr. V. Malkin, DrSc. Lanthanide chemistry for diagnostic and therapy. COST Project No. WG D18/02 Duration: 01/1999 – 12/2006 Coordinator from IIC: Dr. V. Malkin, DrSc. Towards a new level of accuracy in computations of molecular structure, molecular properties, spectroscopy and thermo-chemistry COST Project No. WG D26/12 Duration: 01/2002 – 12/2007 Coordinator from IIC: Prof. RNDr. J. Noga, DrSc. COMCHEM - Centre for advanced Computational Chemistry Centre of excellence of SAS: COMCHEM Duration: 01/2007 – 12/2010 Coordinator from IIC: Prof. RNDr. J. Noga, DrSc MEPA - Magnetoactivity, electroactivity and photoactivity of coordination compounds Centre of excellence of APVV: MEPA Duration: 01/2008 – 12/2011 Coordinator from IIC: Dr. O. Malkin, DrSc. Application of DFT based methods for interpretation of NMR and EPR spectra of inorganic compounds (with emphasis on transition metal complexes) and biosystems APVV Project No. 51-045502 64
Duration: 01/2003 – 12/2006 Principal Investigator: Dr. V. Malkin, DrSc. Towards a higher accuracy in relativistic calculations of electronic structure and magneto-resonance spectra of compounds containing heavy elements APVV Project No. 0625-06 Duration: 01/2007 – 12/2009 Principal Investigator: Dr. V. Malkin, DrSc. Properties of molecules with complicated electronic structure: Sophisticated calculations and predictions of spectroscopic and electric properties APVV Project No. 018405 Duration: 01/2006 – 12/2009 Principal Investigator: Prof. RNDr. J. Noga, DrSc. Structure and dynamics of hydrogen bonds in solids by neutron diffraction, quantum chemistry and inelastic neutron scattering (INS) VEGA Project No. 2/6178/02 Duration: 01/2006 – 12/2008 Principal Investigator: RNDr. Ľ. Smrčok, CSc. Towards detailed knowledge of electronic structure from quantum chemical calculation VEGA Project No. 2/6182/27. Duration: 01/2006 – 12/2008 Principal Investigator: Dr. O. Malkin, DrSc. Selected Publications VARGA Š., MILKO M., NOGA J.: Density fitting of two-electron integrals in extended systems with translational periodicity: The Coulomb problem, J. Chem. Phys. 124, 034106/1- 7, 2006 KAHN A., GRANOVSKY A.A., NOGA J.: Convergence of Third-Order Correlation Energy in Atoms and Molecules, J. Comput. Chem. 28, 547 – 554, 2007 NOGA J., KEDŽUCH S., ŠIMUNEK J.: Second order explicitly correlated R12 theory revisited: A second quantization framework for treatment of the operators' partitionings, J. Chem. Phys. 127, 034106/1-11, 2007 NOGA J., KEDŽUCH S., ŠIMUNEK J., TENNO S.: Explicitly correlated coupled cluster F12 theory with single and double excitations, J. Chem. Phys. 128, 174103/1-11, 2008 BOKHAN D., TENNO S., NOGA J.: Implementation of the CCSD(T)-F12 method using cusp conditions, Phys. Chem. Chem. Phys. 10, 3320 – 3326, 2008 65
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PREFACE This report covers a three-
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CONTENT STRUCTURE OF THE INSTITUTE
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INSTITUTE REPRESENTATIVES Prof. RND
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HIGHLIGHTS OF THE IIC SCIENCE The s
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Organoclays and their applications
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Utilization of Slovak bentonites in
Page 16 and 17: Low cost SiAlON from hydrosilicates
Page 18 and 19: High temperature liquids: Nanotubes
Page 20 and 21: Transparent armours with enhanced b
Page 22 and 23: oxide glasses and ceramic materials
Page 24 and 25: Projects of National Grant Agencies
Page 26 and 27: 3. SCIENTIFIC OUTPUT 24 2006 2007 2
Page 28 and 29: 6. LECTURES DELIVERED BY THE GUESTS
Page 30 and 31: International Symposium on Advanced
Page 32 and 33: In Institutions Abroad J. Bujdák:
Page 34 and 35: From left: M. Korenko, F. Šimko, B
Page 36 and 37: 9. DEFENDED PhD. THESIS 2006 Ján K
Page 38 and 39: 11. COOPERATION WITH INDUSTRY Glass
Page 40 and 41: 13. EVENTS The Open Door Day Within
Page 42 and 43: Researcher’s Night in the Europea
Page 45: IIC SAS DEPARTMENTS 43
Page 48 and 49: Field of Scientific Interest The De
Page 50 and 51: Selected Publications BALOG M., ŠA
Page 52 and 53: Electron microscope EVO ® 40 Serie
Page 54 and 55: Field of Scientific Interest Minera
Page 56 and 57: Sciential and technological transfe
Page 58 and 59: Selected Equipment UV-VIS spectroph
Page 60 and 61: Field of Scientific Interest The De
Page 62 and 63: BOČA M., DANIELIK V., IVANOVÁ Z.,
Page 65: DEPARTMENT OF THEORETICAL CHEMISTRY
Page 69: • Forschungszentrum Karlsruhe Gmb
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Page 74 and 75: SEDLÁČEK J., GALUSEK D., ŠVANČ
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