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Category: List of Bases 2009 2009 ICTP activities in Trieste ICTP activities in Trieste
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lecture

Cosponsor(s):

co-sponsored by: Centre for Molecular Structure and Dynamics, STFC, UK

Start Time:

26 October 2009 at 09:00

Ends On:

27 October 2009

Location:

Trieste - Italy

Venue:

LB (Main Lecture Hall)

Organizer(s):

Directors: J. Kohanoff, S. Koval, R. Senesi Local Organizer: E. Tosatti

Material:

MONDAY, 26 OCTOBER 2009

Room: Leonardo da Vinci Building Main Lecture Hall

26 October 2009
08:30
09:00
REGISTRATION & ADMINISTRATIVE FORMALITIES
30'
Room: Leonardo da Vinci Building, Lobby
09:00
09:05
OPENING SESSION
05'
Session 1 - ICE AND ITS SURFACE (in honor of Victoria Buch)

Room: Leonardo da Vinci Building Main Lecture Hall

26 October 2009
09:00
09:25
Ice and Victoria Buch: a cold surface and a warm heart
25'
Erio TOSATTI
SISSA, ICTP & CNR/INFM Democritos, Trieste, Italy
09:25
09:50
The aqueous liquid-vapor interface: new insights from a novel Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics
25'
Thomas KUEHNE
Harvard University, Cambridge, U.S.A.
09:50
10:15
Effect of proton disorder in the excited state properties of ice
25'
Olivia PULCI
Universita' di Roma II "Tor Vergata", Italy
10:15
10:40
Concerted proton tunnelling in ordinary ice
25'
Livia BOVE
Universite' Pierre et Marie Curie Paris VI, Paris, France
10:40
11:10
COFFEE BREAK
30'
Room: Leonardo da Vinci Building, Lobby
SESSION 2 - LIQUIDS

Room: Leonardo da Vinci Building Main Lecture Hall

26 October 2009
11:10
11:50
Is ambient water homogeneous or inhomogeneous?
40'
Alan SOPER
Rutherford Appleton Laboratory, Didcot, U.K.
11:50
12:30
Molecular solvents over heterogeneous surfaces and ionic liquids in the bulk - experimental and theoretical study of hydrogen bonding systems
40'
Tristan YOUNGS
The Queen's University of Belfast, U.K.
12:30
14:00
LUNCH BREAK
01h30'
Room: Leonardo da Vinci Building Cafeteria
14:00
14:40
Proton quantum effects in water
40'
Carla ANDREANI
Universita' di Roma II "Tor Vergata", Italy
14:40
15:20
Nuclear quantum effects in water: a study in position and momentum space
40'
Joseph MORRONE
Columbia University, New York, U.S.A.
15:20
16:00
Competing quantum effects in liquid water
40'
David MANOLOPOULOS
University of Oxford, U.K.
16:00
16:30
COFFEE BREAK
30'
Room: Leonardo da Vinci Building, Lobby
16:30
17:10
Simulations of water and artificial liquids with weakened hydrogen bonds
40'
Ruth LYNDEN-BELL
University of Cambridge, U.K.
17:10
17:50
The evolution of hydrogen bonds in molecular materials under changing external conditions by neutron diffraction and complementary methods
40'
Chick WILSON
University of Glasgow, U.K.
17:50
18:30
BREAK & REFRESHMENTS
40'
18:30
20:00
POSTER SESSION
01h30'
Poster Gallery (behind the Main Lecture Hall)
20:00
23:00
SOCIAL DINNER
03h00'
TUESDAY, 27 OCTOBER 2008

Room: Leonardo da Vinci Building Main Lecture Hall

27 October 2009
08:30
09:00
REGISTRATION & ADMINISTRATIVE FORMALITIES
30'
Room: Leonardo da Vinci Building, Lobby
SESSION 3 - SOLIDS

Room: Leonardo da Vinci Building Main Lecture Hall

27 October 2009
09:00
09:30
On the accuracy of density-functional theory exchange-correlation functionals for hydrogen bonds in water
30'
Biswajit SANTRA
FHI der Max-Planck-Gesellschaft, Berlin, Germany
09:30
09:50
Quantization of vibrations in H-bonded crystals
20'
Jorge KOHANOFF
The Queen's University of Belfast, U.K.
09:50
10:20
Strong anharmonicity and isotope effects in Cr00H/Cr00D
30'
Keith REFSON
Rutherford Appleton Laboratory, Didcot, U.K.
10:20
10:40
H-bonded Ferroelectrics from first-principles and derived modeling
20'
Sergio KOVAL
Universidad Nacional de Rosario, Argentina
10:40
11:00
COFFEE BREAK
20'
Room: Leonardo da Vinci Building, Lobby
11:00
11:30
High pressure structural studies of hydrogen bond centring
30'
John LOVEDAY
University of Edinburgh, U.K.
11:30
12:00
Proton dynamics in short hydrogen bonds: two-site hopping in a single-well potential
30'
Mark JOHNSON
Institut Max Von Laue-Paul Langevin, Grenoble, France
SESSION 4 - LIQUID/SOLID INTERFACES

Room: Leonardo da Vinci Building Main Lecture Hall

27 October 2009
12:00
12:30
Water adsorption on 0/Ru(0001): Dissociation and cooperative effects
30'
Pepa CABRERA-SANFELIX
Donostia International Physics Center, San Sebastian, Spain
12:30
13:00
The quantum nature of the proton in water-hydroxyl overlayers on metal surfaces
30'
Angelos MICHAELIDES
University College London, U.K.
13:00
14:00
LUNCH BREAK
01h00'
Room: Leonardo da Vinci Building Cafeteria
SESSION 5 - CHEMISTRY/BIOLOGICAL SYSTEMS

Room: Leonardo da Vinci Building Main Lecture Hall

27 October 2009
14:00
14:40
Chemistry below 1 K: Observation of the smallest droplet of acid
40'
Martina HAVENITH
Ruhr-Universitaet Bochum, Germany
14:40
15:10
Secondary structure of H-bonded Polyalanine peptides in vacuo: Computational spectroscopy and DFT
30'
Mariana ROSSI
FHI der Max-Planck-Gesellschaft, Berlin, Germany
15:10
15:50
Study of mobile protons in enzymes as revealed by subatomic x-ray and neutron diffraction experiments
40'
Raul CACHAU
National Cancer Instiute, Frederick, U.S.A.
15:50
16:20
COFFEE BREAK
30'
Room: Leonardo da Vinci Building, Lobby
16:20
17:00
Dynamics of proton transfer in biological systems
40'
Janez MAVRI
National Institute of Chemistry, Ljubljana, Slovenia
17:00
17:20
Proton momentum distribution of water confined in nanopores, protein hydration shells and DNA
20'
Roberto SENESI
II Universita' di Roma "Tor Vergata", Italy
SESSION 6 - CONFINED SYSTEMS

Room: Leonardo da Vinci Building Main Lecture Hall

27 October 2009
17:20
17:50
Hydrogen-bonding in bi-component supramolecular nanoporous networks
30'
Jonas BJOERK
University of Liverpool, U.K.
17:50
18:10
CLOSING SESSION
20'
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