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Category: List of Bases 2007 2007 ICTP activities in Trieste ICTP activities in Trieste
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lecture

Start Time:

10 April 2007 at 08:30

Ends On:

20 April 2007

Location:

Trieste - Italy

Venue:

AGH (Kastler Lecture Hall)

Organizer(s):

Directors: M.L. Klein, D.D. Klug, G. Scoles; ICTP Local Organizer: S. Scandolo

Description:

The aim of the College will be to teach fundamental concepts about water containing systems, such as chemical bonding, solvation, phase transitions, intermolecular interactions etc., which find numerous applications in fields as diverse and important as molecular biology, environmental chemistry and atmospheric physics.

TOPICS:
Physical properties of liquid water; Water bonding; Interatomic and intermolecular potentials; Simulations; New phases; Amorphous solid water; Dense crystalline ice; Clathrate hydrates; Transport mechanisms; Water clusters; Water in confined environments; Water at surfaces; Solvation; Hydrophobic and hydrophilic interactions; Water in biological systems etc.

Material:

Tuesday, 10 April 2007 (Easter Monday)

Room: Adriatico Guest House Kastler Lecture Hall

10 April 2007
08:30
09:15
Registration and Administrative Formalities
45'
Room: Adriatico Guest House (Lower Level 1)
09:15
09:30
Opening
15'
09:30
10:30
Introduction to molecular dynamics simulations methods
01h00'
M. BOERO
Univ.Tsukuba, Computational Sciences, Ibaraki, Japan
10:30
11:00
Coffee break
30'
11:00
12:00
Wetting and dewetting of water thin films on hydrophobic metal surfaces
01h00'
Hai-Lung DAI
Temple Univ., Philadelphia, U.S.A.
12:00
13:00
Ultrafast vibrational dynamics of liquid water (experimental) - Part I
01h00'
H.T. ELSAESSER
Max-Born Institut, Berlin, Germany
13:00
14:30
Lunch Break
01h30'
14:30
15:30
Reactive first principles molecular dynamics
01h00'
M. BOERO
Univ. Tsukuba, Computational Sciences, Ibaraki, Japan
15:30
16:30
Ultra high pressure phases
01h00'
R.J. HEMLEY
Carnegie Inst. of Washington, Geophysical Lab., Washington, U.S.A.
16:30
17:00
Coffee break
30'
17:00
18:00
Ultrafast vibrational dynamics of liquid water (experimental) - Part II
01h00'
H.T. ELSAESSER
Max-Born Institute, Berlin, Germany
Wednesday, 11 April 2007

Room: Adriatico Guest House Kastler Lecture Hall

11 April 2007
09:00
10:00
Ab-initio MD of acids/bases - Part I
01h00'
D. MARX
Ruhr-Univ. Bochum, Theoretische Chemie, Bochum, Germany
10:00
10:30
Coffee break
30'
10:30
11:30
Use of neutrons and X-rays to probe the structure of water and amorphous ice
01h00'
A.K. SOPER
CCLRC, Rutherford Appleton Lab, ISIS Div., Didcot, U.K.
11:30
12:30
Ultra high pressure phases - Part II
01h00'
R.J. HEMLEY
Carnegie Inst. of Washington, Geophysical Lab., Washington, U..S.A.
12:30
14:30
Lunch break
02h00'
14:30
15:30
Nucleation, crystallization, and glass transition in supercooled water - experimental probe through linear and nonlinear optics
01h00'
Hai-Lung DAI
Temple Univ., Science & Technology, Philadelphia, U.S.A.
15:30
16:30
Diffraction, Raman, thermodynamics studies of ice phases - Part I
01h00'
C.G. SALZMANN
Univ. Oxford, Inorganic Chemistry Lab., Oxford, U.K.
16:30
17:00
Coffee break
30'
17:00
18:00
Ab-initio MD of acids/bases - Part II
01h00'
D. MARX
Ruhr-Univ. Bochum, Theoretische Chemie, Bochum, Germany
19:00
21:00
Welcome Reception
02h00'
Room: Adriatico Guest House Cafeteria
Thursday, 12 April 2007

Room: Adriatico Guest House Kastler Lecture Hall

12 April 2007
09:00
10:00
Buried interface in aqueous colloids - nonlinear optical probe of structure and kinetics at the water-solid interface
01h00'
Hai-Lung DAI
Temple Univ., Science & Technology, Philadelphia, U.S.A.
10:00
10:30
Coffee break
30'
10:30
11:30
Water a catalyst
01h00'
M. BOERO
Univ. Tsukuba, Computational Sciences, Ibaraki, Japan
11:30
12:30
How does water dynamics influence a chemical reaction?
01h00'
J.T. HYNES
ENS, UMR, CNRS 8640, Chemie, Paris Cedex, France
12:30
14:30
Lunch break
02h00'
14:30
15:30
Interpreting water data with computer simulation techniques
01h00'
A.K. SOPER
CCLRC, Rutherford Appleton Lab., ISIS Div., Didcot, U.K.
15:30
16:30
Diffraction, Raman, thermodynamic studies of ice phases - Part II
01h00'
C.G. SALZMANN
Univ. Oxford, Inorganic Chemistry Lab., Oxford, U.K.
16:30
17:00
Coffee break
30'
17:00
18:00
Ultrafast vibrational dynamics of liquid water (experimental) - Part III
01h00'
H.T. ELSAESSER
Max-Born Institut, Berlin, Germany
Friday, 13 April 2007

Room: Adriatico Guest House Kastler Lecture Hall

13 April 2007
09:00
10:00
How does a water molecule reorient in water and in an ion hydration shell?
01h00'
J.T. HYNES
ENS, UMR CNRS 8640, Chemie, Paris Cedex, France
10:00
10:30
Coffee break
30'
10:30
11:30
Diffraction, Raman, thermodynamic studies of ice phases - Part III
01h00'
C.G. SALZMANN
Univ. Oxford, Inorganic Chemistry Lab., Oxford, U.K.
11:30
12:30
Water spectroscopy and atmospheric implications
01h00'
A. CALLEGARI
SICPA Management SA, Prilly, Switzerland
12:30
14:30
Lunch break
02h00'
14:30
15:30
Tackling aqueous solutions with neutrons and computers
01h00'
A.K. SOPER
CCLRC, Rutherford Appleton Lab., ISIS Div., Didcot, U.K.
15:30
16:30
How does water receive and transfer vibrational energy?
01h00'
J.T. HYNES
ENS, UMR CNRS 8640, Chemie, Paris Cedex, France
16:30
17:00
Coffee break
30'
17:00
18:00
Simulations of liquid water from first principles
01h00'
K. SZALEWICZ
Univ. of Delaware, Physics & Astronomy, Newark, U.S.A.
Monday, 16 April 2007

Room: Adriatico Guest House Kastler Lecture Hall

16 April 2007
09:00
10:00
Structure and spectroscopy of neutral water clusters
01h00'
V. BUCH
The Hebrew Univ. of Jerusalem, Physical Chemistry, Jerusalem, Israel
10:00
10:30
Coffee break
30'
10:30
11:30
Probing solvation dynamics in the sub-picosecond regime: Experimental probes - Part I
01h00'
M. HAVENITH
Ruhr-Univ. Bochum, Physikalische Chemie II, Bochum, Germany
11:30
12:30
Nonlinear spectroscopy of water surfaces - Part I
01h00'
Hongfei WANG
CAS, Inst.Chemistry, Molecular Reaction Dynamics Lab., Beijing, China
12:30
14:30
Lunch break
02h00'
14:30
15:30
Neutral water clusters: size selection and infrared spectroscopy
01h00'
U. BUCK
MPI for Dynamics & Self-Organization, Goettingen, Germany
15:30
16:30
Theoretical spectra of water clusters
01h00'
K. SZALEWICZ
Univ. of Delaware, Physics & Astronomy, Newark, U.S.A.
16:30
17:00
Coffee break
30'
17:00
18:00
Nonlinear spectroscopy of water surfaces - Part II
01h00'
Hongfei WANG
CAS, Inst.Chemistry, Molecular Reaction Dynamics Lab., Beijing, China
Tuesday, 17 April 2007

Room: Adriatico Guest House Kastler Lecture Hall

17 April 2007
09:00
10:00
Highly anharmonic vibrational spectroscopy of water - containing systems, interpreted by on the fly dynamics
01h00'
V. BUCH
The Hebrew Univ. of Jerusalem, Physical Chemistry, Jerusalem, Israel
10:00
10:30
Coffee break
30'
10:30
11:30
Water at biological interfaces (theory) - Part I
01h00'
S. RAUGEI
S.I.S.S.A., Statistical and Biological Physics Sector, Trieste, Italy
11:30
12:30
Probing solvation dynamics in the sub-picosecond regime by THz spectroscopy - Part II
01h00'
M. HAVENDITH
Ruhr-Univ. Bochum, Physikalische Chemie II, Bochum, Germany
12:30
14:30
Lunch break
02h00'
14:30
15:30
Clathrates: Background, experimental and theoretical methods
01h00'
D. KLUG
NRC, Steacie Inst. for Molecular Sciences, Ottawa, Ontario, Canada
15:30
16:30
Neutral water clusters: infrared spectroscopy of pure and doped nanoparticles
01h00'
U. BUCK
MPI for Dynamics & Self-Organization, Goettingen, Germany
16:30
17:00
Coffee break
30'
17:00
18:00
Simulation studies on water in hydrophobic and hydrophilic environments - Part I
01h00'
B. SUNDARAM
JNCASR, Chemistry & Physics of Materials Unit, Bangalore, India
Wednesday, 18 April 2007

Room: Adriatico Guest House Kastler Lecture Hall

18 April 2007
09:00
10:00
Dynamics of water around biomolecules: Computer simulation studies - Part I
01h00'
S. BANDYOPADHYAY
IIT, Chemistry, Molecular Modeling Lab., Kharagpur, India
10:00
10:30
Coffee break
30'
10:30
11:30
Neutral water clusters: solvation and reactions
01h00'
U. BUCK
MPI for Dynamics & Self Organization, Goettingen, Germany
11:30
12:30
Studies of the hydrophobic effect from simulations of methane in water
01h00'
K. SZALEWICZ
Univ. of Delware, Physics & Astronomy, Newark, U.S.A.
12:30
14:30
Lunch break
02h00'
14:30
15:30
Dynamic aspects of non-covalent interactions: hydrogen bonds
01h00'
A. LUZAR
Virginia Commonwealth Univ. Chemistry, Richmond, U.S.A.
15:30
16:15
The mechanical stabilization effect of water on a membrane-like system
45'
L. CASALIS
Sincrotrone Trieste, AREA Science Park, Trieste, Italy
16:15
17:00
Collective dynamics of water: the experimental side
45'
F. BENCIVENGA
Elettra Sincrotrone, Area Science Park, Trieste, Italy
17:00
17:30
Coffee break
30'
17:30
19:00
POSTER SESSION
01h30'
Thursday, 19 April 2007

Room: Adriatico Guest House Kastler Lecture Hall

19 April 2007
09:00
10:00
Clathrates: Summary of recent structural and dynamical studies
01h00'
D. KLUG
NRC, Steacie Inst. for Molecular Sciences, Ottawa, Ontario, Canada
10:00
10:30
Coffee break
30'
10:30
11:30
Simulation studies on water in hydrophobic and hydrophilic environments - Part II
01h00'
B. SUNDARAM
JNCASR, Chemistry & Physics of Materials Unit, Bangalore, India
11:30
12:30
Nonlinear spectroscopy of water surfaces - Part III
01h00'
Hongfei WANG
CAS, Inst. Chemistry, Molecular Dynamics Lab., Beijing, China
12:30
14:30
Lunch break
02h00'
14:30
15:30
(A) SFG spectra of water-containing systems (B) Defect activity in crystal and amorphous ice
01h00'
V. BUCH
The Hebrew Univ. of Jerusalem, Physical Chemistry, Jerusalem, Israel
15:30
16:30
Dynamic aspects of non-covalent interactions: liquid-to-vapor transition
01h00'
A. LUZAR
Virginia Commonwealth Univ., Chemistry, Richmond, U.S.A.
16:30
17:00
Coffee break
30'
17:00
18:00
Dynamics of water around biomolecules: Computer simulation studies - Part II
01h00'
S. BANDYOPADHYAY
IIT, Chemistry, Molecular Modeling Lab., Kharagpur, India
Friday, 20 April 2007

Room: Adriatico Guest House Kastler Lecture Hall

20 April 2007
09:00
10:00
Tuning the surface hydrophobicity
01h00'
A. LUZAR
Virginia Commonwealth Univ., Chemistry, Richmond, U.S.A.
10:00
10:30
Coffee break
30'
10:30
11:30
Water at biological interfaces (theory) - Part II
01h00'
S. RAUGEI
S.I.S.S.A., Statistical and Biological Physics Sector, Trieste, Italy
11:30
12:30
Electrons at water surfaces (theory)
01h00'
S. SCANDOLO
I.C.T.P, Condensed Matter, Trieste, Italy
12:30
12:45
CLOSING REMARKS
15'
12:45
14:00
Lunch / Departure
01h15'
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