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Program 14 European Symposium on Gas Electron Diffraction Moscow, 2011 June 24-28 Day 1 June 24

9:40-9:50 Opening of the Symposium 9:50-10:30 Lecture 1 Prof. Istvan Hargittai, Hungarian Academy of Sciences, Hungary Gas-phase Electron Diffraction: A History of Ideas 10:30-11:00 Lecture 2 Prof . Trygve Ulf Helgaker, University of Oslo, Norway Molecules in strong magnetic fields. 11:00-11:30 Break 11:30-12:00 Lecture 3 Prof. Heinz Oberhammer , Institute of Physical and Theoretical Chemistry, University of Tubingen, Germany Structures and Conformations of Disilacyclohexanes 12:00-12:30 Lecture 4 Prof. Ingvar Arnason , University of Iceland, Iceland Energetics and Potentional Energy Surfaces of Disilacyclohexanes 12:30-13:00 Lecture 5 Prof. Igor Godunov, Chemistry Department, MSU, Russia The Structure and Conformational Dynamics of the Molecules in the Ground and Excited Electronic States as Investigated by Experimental and Theoretical Methods. 13:00-14:30 Lunch 14:30-15:00 Lecture 6 Prof. Mikhail Antipin, Institute of Organoelement Compounds, Russia Academy of Sciences, Russia The structural chemistry of small molecules in comparative studies by the electron (gas) and Xray (crystal) diffraction methods 15:00-15:30 Lecture 7 Dr. Yury Vishnevskiy, Bielefeld, Germany, Some Aspects of Accuracy and Precision in GED Method 15:30-16:00 Break 16:00-16:30 Lecture 8 Prof. Jan Dillen, Stellenbosch University, South Africa Conformational Analysis of Caprolactam. A Comparison with Cycloheptene and Caprolactone 16:30-17:00 Lecture 9 Prof. Victor Solomonik, Ivanovo State University of Chemistry and Technology, Russia Molecular structure of d and f metal compounds: in pursuit of quantum chemistry, molecular spectroscopy, and gas electron diffraction synergy 17:00-17:20 Lecture 10 Mr. Denis Ksenafontov, Chemistry Department, MSU, GED laboratory, Russia Molecular structure of some derivatives of 2-pyrrolidone as studied by gas electron diffraction and quantum chemical calculations

Poster session


Day 2

June 25

9:30-10:00 Lecture 11 Dr. Sarah Masters, University of Canterbury, New Zealand Three phases, three conformers? A structural study of 1,2-bis(trifluoromethyl)-1,1,2,2tetramethyldisilane. 10:00-10:30 Lecture 12 Dr. Allison Campbell, Pacific Northwest National Laboratory, USA EMSL: High-impact Science and State-of-the-Art Capabilities at a National Scientific User Facility 10:30-11:00 Lecture 13 Prof. William Lester, University of California, Berkeley, USA Quantum Monte Carlo for the Electron Structure of Molecular Systems 11:00-11:30 Break 11:30-12:00 Lecture 14 Dr. Raphael Berger, University of Bielefel, Germany Experimental improvements of GED in Bielefeld and a future perspective for GED in chemistry 12:00-12:30 Lecture 15 Prof. Debashis Mukherjee, India, Raman Center, Indian Association for the Cultivation of Science State-specific Multi-reference Many-body Formalisms: An Overviw of Recent Developments 12:30-13:00 Lecture 16 Dr. Alexander Mitin, Chemistry Department, MSU, GED laboratory, Russia Polarization and chemical bonding in molecules 13:00-14:30 Lunch 14:30-15:00 Lecture 17 Prof. Norbert Mitzel, University of Bielefeld, Germany, Gas phase structures of Pnictogen Compounds 15:00-15:30 Lecture 18 Prof. Mauricio Alcolea Palafox, Universidad Complutense de Madrid, Spain Structure and conformational analysis of the anti­HIV prodrugs Nikavir and AZT 5'aminocarbonylphosphonate using MP2 and DFT methods 15:30-16:00 Break 16:00-16:30 Lecture 19 Prof. Jochen Schirmer, Theoretical Chemistry, University of Heidelberg, Germany Electronic excitation in molecules: From propagator theory to intermediate state representations 16:30-17:00 Lecture 20 Prof. Aldo Domenicano, University of L'Aquila, Italy Field and resonance effects in biphenyl derivatives: a quantum chemical study based on structural variation 17:00-17:20 Lecture 21 Prof. Andrey Stolyarov, Department of Chemistry, MSU, Russia Calculations of the thermodynamic functions of diatomic molecules at elevated temperatures

Poster session

Day 3

June 26

10:00 Bus excursion around Moscow, Kremlin 18:00 Banquette


Day 4

June 27

9:00-9:50 Under clouds in the Moscow State University 9:50-10:10 Lecture 22 Mr. Maxim Abaev, Chemistry Department, MSU, GED laboratory, Russia The Structure of 2-Methoxyfuran by Gas Electron Diffraction and Quantum-chemical Calculations 10:10-10:40 Lecture 23 Dr. Nobuhiko Kuze, Department of Materials and Life Sciences, Faculty of Science and Technology, Sophia University, Japan The Molecular structure of camphor by gas-electron diffraction and quantum chemical calculation 10:40-11:00 Lecture 24 Dr. Vitaly Avakyan, Photochemistry Center of Russian academy of sciences, Russia Quantum-chemical study of dye aggregation. Structure and spectral bands shifts for dimmers and tetramers of benzoazathiacarbocyanine. 11:00-11:30 Break 11:30-11:50 Lecture 25 Dr. Vadim Bataev, Chemistry Department, MSU, Russia, Conformations of carbonyl molecules with saturated and unsaturated groups in the ground and excited electronic states 11:50-12:10 Lecture 26 Ms. Anastasia Shishkina, D.I. Mendeleev University of Chemical Technology, Russia The electrostatic component of interactions in Van der Waals crystals 12:10-12:40 Lecture 27 Prof. Pavel D'yachkov, Institute of General and Inorganic Chemistry, Russian Academy of Sciences, Russia. Electronic structure of ideal and doped carbon nanotubes calculated using augmented cylindrical wave method 12:40-13:00 Lecture 28 Dr. Stanislaw Dubrovensky, St-Petersburg State Institute of Technology, Russia Quantum chemical modeling of structure and spectral properties of vanadium (V) molecular compounds 13:00-14:30 Lunch 14:30-15:00 Lecture 29 Prof. Magdolna Hargittai, Hungarian Academy of Sciences, Hungary Special Structural Effects in Metal Halides 15:00-15:30 Lecture 30 Prof. Dines Christen, University Tubingen, Germany Rotational spectra of Acetone, CH3COCH3, in the v17 torsional excited state using MicrowaveMicrowave-Double-Resonance techniques 15:30-16:00 Lecture 31 Prof. Lev Gorokhov, V.P. Glushko Thermocentre of RAS, Russia Joint Institute of High Temperatures Molecular structure and thermochemistry of VmOn clusters (m=2, n=3-5; m=4, n=8, 10) 16:30- Dr. Juergen Vogt, Dr. Natalja Vogt, Chemieinformationssysteme, University of Ulm, Germany Projects supported by Dr. Barbara Mez-Starck Foundation Representatives of Foundation, Germany Award of the International Dr. Barbara Mez-Starck-Prize 2011


Day 5

June 28

9:30-9:50 Lecture 32 Dr. Alexsander Vorontsov, Chemistry Department, MSU, Russia States and Transformations of Alkaline Metal - Water Complex Systems: Quantum Chemical Interpretation of Molecular - Beam Studies 9:50-10:10 Lecture 33 Dr. Yurii Panchenko, Chemistry Department, MSU, Russia Secondary periodicity in the structural and vibrational characteristics of 3,3 - dimethylcyclopropes di - and mono substituted by - X (CH3) 3 (X=C, Si, Ge , Sn, and Pb) 10:10-10:40 Lecture 34 Prof. Georgiy Girichev, Ivanovo State University of Chemistry and Technology, Russia, Molecular structure of macroheterocyclic compounds 10:40-11:00 Lecture 35 Ms. Dina Mukhamedzyanova, Chemistry Department, MSU, Russia The study of unsaturated aliphatic and aromatic hydrocarbons adsorption on nanosized gold from first principles 11:00-11:30 Break 11:30-12:00 Lecture 36 Prof. Alexsander Boldyrev, Utah State University, USA, Deciphering Delocalized Bonding in Chemistry 12:00-12:30 Lecture 37 Dr. Sergey Krasnoshchekov, Department of Chemistry, MSU, Russia The numeric/analytic solution of the anharmonic vibrational problem for a polyatomic molecule using the high orders of canonical Van Vleck perturbation theory 12:30-13:00 Lecture 38 Prof. Julia Novakovskaya, Chemistry Department, MSU, Russia Electronic excitation and ionization of water - based cluster systems: theoretical energy - size functional dependences and predictions 13:00 Closing of the Symposium 13:05-14:30 Lunch