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Structure and Dynamics of Hydrogen-Bonded Systems | (smr 2054)
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  • Monday, 26 October 2009
    • 08:30 - 09:00 REGISTRATION & ADMINISTRATIVE FORMALITIES
      Location: Leonardo da Vinci Building, Lobby
      • 08:30 REGISTRATION & ADMINISTRATIVE FORMALITIES 30'
    • 09:00 - 09:05 OPENING SESSION
      • 09:00 OPENING SESSION 5'
    • 09:00 - 09:25 Ice and Victoria Buch: a cold surface and a warm heart
      • 09:00 Ice and Victoria Buch: a cold surface and a warm heart 25'
        Speaker: Erio TOSATTI (SISSA, ICTP & CNR/INFM Democritos, Trieste, Italy)
        Material: abstract lecture notes
    • 09:25 - 09:50 The aqueous liquid-vapor interface: new insights from a novel Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics
      • 09:25 The aqueous liquid-vapor interface: new insights from a novel Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics 25'
        Speaker: Thomas KUEHNE (Harvard University, Cambridge, U.S.A.)
        Material: abstract lecture notes
    • 09:50 - 10:15 Effect of proton disorder in the excited state properties of ice
      • 09:50 Effect of proton disorder in the excited state properties of ice 25'
        Speaker: Olivia PULCI (Universita' di Roma II "Tor Vergata", Italy)
        Material: abstract lecture notes
    • 10:15 - 10:40 Concerted proton tunnelling in ordinary ice
      • 10:15 Concerted proton tunnelling in ordinary ice 25'
        Speaker: Livia BOVE (Universite' Pierre et Marie Curie Paris VI, Paris, France)
        Material: abstract lecture notes
    • 10:40 - 11:10 COFFEE BREAK
      Location: Leonardo da Vinci Building, Lobby
      • 10:40 COFFEE BREAK 30'
    • 11:10 - 11:50 Is ambient water homogeneous or inhomogeneous?
      • 11:10 Is ambient water homogeneous or inhomogeneous? 40'
        Speaker: Alan SOPER (Rutherford Appleton Laboratory, Didcot, U.K.)
        Material: abstract lecture notes
    • 11:50 - 12:30 Molecular solvents over heterogeneous surfaces and ionic liquids in the bulk - experimental and theoretical study of hydrogen bonding systems
      • 11:50 Molecular solvents over heterogeneous surfaces and ionic liquids in the bulk - experimental and theoretical study of hydrogen bonding systems 40'
        Speaker: Tristan YOUNGS (The Queen's University of Belfast, U.K.)
        Material: abstract lecture notes
    • 12:30 - 14:00 LUNCH BREAK
      Location: Leonardo da Vinci Building Cafeteria
      • 12:30 LUNCH BREAK 1h30'
    • 14:00 - 14:40 Proton quantum effects in water
      • 14:00 Proton quantum effects in water 40'
        Speaker: Carla ANDREANI (Universita' di Roma II "Tor Vergata", Italy)
        Material: abstract
    • 14:40 - 15:20 Nuclear quantum effects in water: a study in position and momentum space
      • 14:40 Nuclear quantum effects in water: a study in position and momentum space 40'
        Speaker: Joseph MORRONE (Columbia University, New York, U.S.A.)
        Material: abstract lecture notes
    • 15:20 - 16:00 Competing quantum effects in liquid water
      • 15:20 Competing quantum effects in liquid water 40'
        Speaker: David MANOLOPOULOS (University of Oxford, U.K.)
        Material: lecture notes
    • 16:00 - 16:30 COFFEE BREAK
      Location: Leonardo da Vinci Building, Lobby
      • 16:00 COFFEE BREAK 30'
    • 16:30 - 17:10 Simulations of water and artificial liquids with weakened hydrogen bonds
      • 16:30 Simulations of water and artificial liquids with weakened hydrogen bonds 40'
        Speaker: Ruth LYNDEN-BELL (University of Cambridge, U.K.)
        Material: abstract lecture notes
    • 17:10 - 17:50 The evolution of hydrogen bonds in molecular materials under changing external conditions by neutron diffraction and complementary methods
      • 17:10 The evolution of hydrogen bonds in molecular materials under changing external conditions by neutron diffraction and complementary methods 40'
        Speaker: Chick WILSON (University of Glasgow, U.K.)
        Material: abstract lecture notes
    • 17:50 - 18:30 BREAK & REFRESHMENTS
      • 17:50 BREAK & REFRESHMENTS 40'
    • 18:30 - 20:00 POSTER SESSION 
      Poster Gallery (behind the Main Lecture Hall)
      • 18:30 POSTER SESSION 1h30'
    • 20:00 - 23:00 SOCIAL DINNER
      • 20:00 SOCIAL DINNER 3h0'
  • Tuesday, 27 October 2009
    • 08:30 - 09:00 REGISTRATION & ADMINISTRATIVE FORMALITIES
      Location: Leonardo da Vinci Building, Lobby
      • 08:30 REGISTRATION & ADMINISTRATIVE FORMALITIES 30'
    • 09:00 - 09:30 On the accuracy of density-functional theory exchange-correlation functionals for hydrogen bonds in water
      • 09:00 On the accuracy of density-functional theory exchange-correlation functionals for hydrogen bonds in water 30'
        Speaker: Biswajit SANTRA (FHI der Max-Planck-Gesellschaft, Berlin, Germany)
        Material: abstract lecture notes
    • 09:30 - 09:50 Quantization of vibrations in H-bonded crystals
      • 09:30 Quantization of vibrations in H-bonded crystals 20'
        Speaker: Jorge KOHANOFF (The Queen's University of Belfast, U.K.)
        Material: abstract lecture notes
    • 09:50 - 10:20 Strong anharmonicity and isotope effects in Cr00H/Cr00D
      • 09:50 Strong anharmonicity and isotope effects in Cr00H/Cr00D 30'
        Speaker: Keith REFSON (Rutherford Appleton Laboratory, Didcot, U.K.)
    • 10:20 - 10:40 H-bonded Ferroelectrics from first-principles and derived modeling
      • 10:20 H-bonded Ferroelectrics from first-principles and derived modeling 20'
        Speaker: Sergio KOVAL (Universidad Nacional de Rosario, Argentina)
        Material: abstract
    • 10:40 - 11:00 COFFEE BREAK
      Location: Leonardo da Vinci Building, Lobby
      • 10:40 COFFEE BREAK 20'
    • 11:00 - 11:30 High pressure structural studies of hydrogen bond centring
      • 11:00 High pressure structural studies of hydrogen bond centring 30'
        Speaker: John LOVEDAY (University of Edinburgh, U.K.)
        Material: abstract
    • 11:30 - 12:00 Proton dynamics in short hydrogen bonds: two-site hopping in a single-well potential
      • 11:30 Proton dynamics in short hydrogen bonds: two-site hopping in a single-well potential 30'
        Speaker: Mark JOHNSON (Institut Max Von Laue-Paul Langevin, Grenoble, France)
        Material: abstract
    • 12:00 - 12:30 Water adsorption on 0/Ru(0001): Dissociation and cooperative effects
      • 12:00 Water adsorption on 0/Ru(0001): Dissociation and cooperative effects 30'
        Speaker: Pepa CABRERA-SANFELIX (Donostia International Physics Center, San Sebastian, Spain)
        Material: abstract
    • 12:30 - 13:00 The quantum nature of the proton in water-hydroxyl overlayers on metal surfaces
      • 12:30 The quantum nature of the proton in water-hydroxyl overlayers on metal surfaces 30'
        Speaker: Angelos MICHAELIDES (University College London, U.K.)
        Material: abstract
    • 13:00 - 14:00 LUNCH BREAK
      Location: Leonardo da Vinci Building Cafeteria
      • 13:00 LUNCH BREAK 1h0'
    • 14:00 - 14:40 Chemistry below 1 K: Observation of the smallest droplet of acid
      • 14:00 Chemistry below 1 K: Observation of the smallest droplet of acid 40'
        Speaker: Martina HAVENITH (Ruhr-Universitaet Bochum, Germany)
    • 14:40 - 15:10 Secondary structure of H-bonded Polyalanine peptides in vacuo: Computational spectroscopy and DFT
      • 14:40 Secondary structure of H-bonded Polyalanine peptides in vacuo: Computational spectroscopy and DFT 30'
        Speaker: Mariana ROSSI (FHI der Max-Planck-Gesellschaft, Berlin, Germany)
        Material: abstract
    • 15:10 - 15:50 Study of mobile protons in enzymes as revealed by subatomic x-ray and neutron diffraction experiments
      • 15:10 Study of mobile protons in enzymes as revealed by subatomic x-ray and neutron diffraction experiments 40'
        Speaker: Raul CACHAU (National Cancer Instiute, Frederick, U.S.A.)
        Material: abstract
    • 15:50 - 16:20 COFFEE BREAK
      Location: Leonardo da Vinci Building, Lobby
      • 15:50 COFFEE BREAK 30'
    • 16:20 - 17:00 Dynamics of proton transfer in biological systems
      • 16:20 Dynamics of proton transfer in biological systems 40'
        Speaker: Janez MAVRI (National Institute of Chemistry, Ljubljana, Slovenia)
        Material: abstract lecture notes
    • 17:00 - 17:20 Proton momentum distribution of water confined in nanopores, protein hydration shells and DNA
      • 17:00 Proton momentum distribution of water confined in nanopores, protein hydration shells and DNA 20'
        Speaker: Roberto SENESI (II Universita' di Roma "Tor Vergata", Italy)
        Material: abstract
    • 17:20 - 17:50 Hydrogen-bonding in bi-component supramolecular nanoporous networks
      • 17:20 Hydrogen-bonding in bi-component supramolecular nanoporous networks 30'
        Speaker: Jonas BJOERK (University of Liverpool, U.K.)
        Material: abstract lecture notes
    • 17:50 - 18:10 CLOSING SESSION
      • 17:50 CLOSING SESSION 20'