Book of Abstracts.................................................................................................................................1

I Programm.................................................................................................................................2 II Invited Lecture .......................................................................................................................10

II.A. Basic aspects of the H-bond...........................................................................................11 II.B. Small Building Blocks ...................................................................................................16 II.C. Confined water ...............................................................................................................21 II.D. Materials 1......................................................................................................................27 II.E. Biological systems 1 ......................................................................................................32 II.F. Biological systems 2 ......................................................................................................38 II.G. Materials 2......................................................................................................................42

III Oral Presentation................................................................................................................47 III.A. Basic aspect of the H-bond ........................................................................................48 III.B. Small Bulding blocks .................................................................................................53 III.C. Materials 1..................................................................................................................57 III.D. Biological systems .....................................................................................................67 III.E. Materials 2..................................................................................................................73

IV Poster..................................................................................................................................79 IV.A. Section A....................................................................................................................80 IV.B. Section B..................................................................................................................140 IV.C. Section C..................................................................................................................146

V Index Tables.........................................................................................................................153 V.A. List of Authors .............................................................................................................154 V.B. List of invited Lectures ................................................................................................159 V.C. List of Oral Presentations.............................................................................................160 V.D. List of Posters...............................................................................................................161

D.1 Section A..................................................................................................................161 D.2 Section B..................................................................................................................162 D.3 Section C..................................................................................................................163

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Book of Abstracts

Chair Vice-Chair General Secretary

Marie-Claire Bellissent-Funel LLB, CEA Saclay

Martin Suhm Gttingen University

Jean-Claude Leicknam Universit P. et M. Curie

International Advisory Committee

Austin J.Barnes (University of Salford), Savo Bratos (Universit Pierre et Marie Curie), Gleb S. Denisov (Saint Petersburg University), Gastone Gilli (University of Ferrara), Dusan Hadzi (National Institute of Chemistry, Ljubljana), Poul Erik Hansen (Roskilde University), Liudvikas Kimtys (Vilnius University), Hans-Heinrich Limbach (Freie Universitt Berlin), Werner A.P. Luck (Philipps-Universitt Marburg), Yves Marchal (CEA Grenoble), Albert S. Mildvan (John Hopkins Medical School), Ivar Olovsson (ngstrm Laboratory), Henryk Ratajczak (University of Wroclaw), Steve Scheiner (Utah State University), Lucjan Sobczyk (University of Wroclaw), Piero Ugliengo (Universit di Torino), Jacek Waluk (Polish Academy of Sciences), Karl Peter Wolschann (University of Vienna), Thrse Zeegers-Huyskens (University of Leuven).

Local Organisation Committee

Sophie Combet-Jeancenel (LLB, CEA Saclay), Guilhem Gallot (LOB, Ecole Polytechnique), Jose Kupferschmid (Gttingen University), Damien Laage (cole Normale Suprieure, Paris), Sophie Le Caer (CEA, Saclay), Stphane Longeville (LLB, CEA Saclay), Nathalie Malikova (LLB, CEA Saclay), Stanislas Pommeret (CEA, Saclay), Katrin Siefermann (Gttingen University), Rodolphe Vuilleumier (cole Normale Suprieure, Paris), Jean-Marc Zanotti (LLB, CEA Saclay), Anne Zehnacker (LPPM, Univ. Paris-Sud 11).

XVIIIth International Conference "Horizons in Hydrogen Bond Research", 13-18 September 2009, Paris, France

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I Programm

XVIIIth International Conference "Horizons in Hydrogen Bond Research", 13-18 September 2009, Paris, France

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Monday 14 September 8:30-9:00 Opening Session Chair: M.-C. Bellissent-Funel 9:00-11:00 Basic Aspects of the H-Bond Chair: M.Suhm IL 1 Paola Gilli, University of Ferrara, Italy p. 12 The Nature of the Hydrogen Bond: Models and Theories IL 2 Anne Zehnacker, Laboratoire de Photophysique Molculaire, Universit Paris

Sud, France p. 13 Chiral recognition in the gas phase: the role of conformational isomerism and

secondary interactions IL 3 Zdzislaw Latajka, University of Wroclaw, Poland. p. 14 Dynamics of H-bonded systems in the gas phase, crystals and small clusters

Car-Parrinello and Path Integral Molecular Dynamics IL 4 Kersti Hermansson , Uppsala University, Sweden p. 15 Is vibrational spectroscopy a good probe of H-bonding in hydroxides and

minerals? 11:00-11:30 Coffee break 11:30-12:50 Oral Communications 1-4 Chair: P. E. Hansen OP 1 L. Antonov, Bulgarian Academy of Sciences, Bulgaria p. 49 Smart Switches Based on Proton Transfer OP 2 Oleg Filippov, Russian Academy of Sciences, Russia p. 50 Unconventional bifurcate hydrogen bond OP 3 Yoshiteru Matsumoto, University of Hyogo, Japan p. 51 Hydrogen-bonded structures of Pyrrole-solvent binary clusters studied by IR cavity

ringdown spectroscopy OP 4 M. Hochlaf, Universit Paris-Est, France. p. 52 photoionization and fragmentation of 2-pyridone monomer and dimmer 13:00-14:30 Lunch 14:30-16:30 Small Building Blocks Chair: K. Hermansson IL 5 Mikhail Vener, Mendeleev University of Chemical Technology, Moscow, Russia p. 17 DFT study of H-bonds in the peptide secondary structures. Side-chain-backbone

interactions and salt bridges. IL 6 Hloisa Bordallo , Helmholtz Zentrum Berlin fr Materialien und Energie

XVIIIth International Conference "Horizons in Hydrogen Bond Research", 13-18 September 2009, Paris, France

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p. 18 The intrinsic structural behavior of the naturally occurring amino acid and its reflection in their dynamics

IL 7 Wouter Herrebout, University of Antwerp, Belgium p. 19 Molecular Interactions involving Halothane, Isoflurane, Desflurane and

Sevoflurane: A Survey of Recent Experimental and Theoretical Studies IL 8 Laurence Noirez, LLB -Saclay p. 20 Hidden Macroscopic Shear Elasticity in H-Bond & Viscous Liquids 16:30-17:00 Coffee break 17:00-18:00 Oral Communications 5-7 Chair: S. Bratos OP 5 A. Laubereau, Physik-Department, Technische Universitaet Muenchen, Germany p. 54 Hydrogen Bonds in Solid Hydrates of Aqueous Salts studied by Quantum

Simulations and Subpicosecond Infrared Spectroscopy OP 6 Michael Odelius, Department of Physics, Stockholm University, Sweden p. 55 Probing hydrogen bonds with x-ray emission spectroscopy OP 7 Peter M. Tolstoy, Institut fr Chemie and Biochemie, Freie Universitt Berlin,

Germany p. 56 UVNMR Study of Proton Tautomerism in Strong Anionic OHO Hydrogen Bonds

XVIIIth International Conference "Horizons in Hydrogen Bond Research", 13-18 September 2009, Paris, France

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Tuesday 15 September 8:30-11:00 Confined Water Chair: M.-C. Bellissent-Funel IL 9 H. Eugene Stanley, Boston University, USA p. 22 Water, the "most complex" liquid: new results in bulk, nanoconfined, and biological

environments IL 10 Toshio Yamaguchi, Fukuoka University, Japan p. 23 Thermodynamics, Structure and Dynamics of Low Temperature Confined Water IL 11 Alenka Luzar, VCU, Departmernt of Chemistry, USA p.24 The role of interfacial hydrogen bonds in electric control of nanoparticle orientation IL 12 Sophie Le Caer, CEA, IRAMIS, SIS2M, France p. 25 Time-resolved studies of water dynamics in nanoporous media IL 13 Jos Teixeira, LLB, France p. 26 Interaction water-aminoacids. From hydration to solutions 11:00-11:30 Coffee break 11:30-13:00 Poster session 13:00-14:00 Lunch 14:00-16:30 Poster session 16:30-17:00 Coffee break 17:00-18:00 Oral Communications 8-10 Chair: M.Odelius OP 8 H. Fukazawa, Neutron Materials Research Center, Japan Atomic Energy Agency,

Japan p. 58 Properties of ferroelectric and hydrogen ordered ices in space OP 9 G. Strazzulla, INAF-Osservatorio Astrofisico di Catania, Italy p. 59 H