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IUPAC
Workshop "Hydrogen
Bonding and Other Molecular Interactions" Airone
Pisa Park Hotel San
Giuliano Terme, Pisa, Italy 5-9
September 2005 |
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Final Programme |
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Some
timings may still be provisional |
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Time |
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Speaker and Title of
Presentation |
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Monday September 5th |
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Arrive at Airone Pisa Park
Hotel (welcome event) |
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Tuesday September 6th |
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Chaired by: |
Elangannan Arunan
(Bangalore) |
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The Hydrogen Bond |
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08.30-08.45 |
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Elangannan Arunan
(Bangalore) (Co-Chairman IUPAC Task
Group and Indian Institute of Science Introduction and
Background |
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08.45-09.15 |
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Gautam R. Desiraju
(Hyderabad) “The Hydrogen Bridge.
Interactions without Borders” |
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09.15-09.45 |
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Roger A. Klein (Bonn) “Characterising Hydrogen Bonding.
The Role of Cooperativity” |
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09.45-10.15 |
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Enrique Espinosa (Dijon) – Contributed “Comparing the Topological
Properties of the Experimentally Determined Electron Density Distribution
Obtained by X-Ray and Neutron Diffraction with Theoretically Calculated
Values for Hydrogen Bonding and Other Intra- and Inter-Molecular
Interactions” |
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10.15-10.45 |
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Refreshments |
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10.45-11.15 |
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Ibon
Alkorta (Madrid) “Chiral
Recognition in Hydrogen Bonded Dimers” |
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11.15-11.45 |
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Mark
A. Zottola (Alabama) - Contributed “The
Hydrogen-Hydrogen Interaction – A Reassessment” |
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11.45-12.15 |
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José
Angel Sordo (Oviedo) – Contributed “The
Use of Symmetry-Adapted Perturbation Theory (SAPT) Methods for the
Decomposition of Hydrogen Bonding and Other Intermolecular Interactions” |
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12.15-12.45 |
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Gastone
Gilli (Ferrara) – Contributed “Leitmotifs
in Strong Hydrogen Bonding” |
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13.30-14.30 |
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Lunch |
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Afternoon
free |
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18.00-20.00 |
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Discussion
period - led by (TBA) |
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20.00- |
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Dinner |
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Wednesday
September 7th |
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Chaired
by: |
Benedetta
Mennucci (Pisa) |
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Spectroscopy |
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08.30-09.00 |
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David
Cappelletti (Perugia) – Contributed “Tales
of Glory – The Birth of the Hydrogen Bond” |
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09.00-09.30 |
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Elangannan
Arunan (Bangalore) “Rotational
Spectra and the Structure of Hydrogen Bonded Complexes. Towards a Hydrogen
Bond Radius” |
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09.30-10.00 |
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Pavel
Hobza (Prague) – Contributed “Improper,
Blue-Shifting Hydrogen Bonds” |
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10.00-10.30 |
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Henrik
G. Kjaergaard (Otago) “Intra-
and Inter-Molecular Hydrogen Bonding in Overtone Spectroscopy” |
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10.30-11.15 |
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Refreshments |
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11.15-11.45 |
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Anthony
Legon (Exeter) “Non-Linear
Hydrogen Bonds: A Contribution from Rotational Spectroscopy” |
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11.45-12.15 |
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José
Luis Alonso (Valladolid) – Contributed “Detecting
Hydrogen Bonding Using Fourier-Transform Microwave Spectroscopy” |
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12.15-12.45 |
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Joanna
Sadlej (Warsaw) “Characterisation
of Dihydrogen-Bonded D-H…H-A on the Basis of Spectroscopic Parameters” |
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12.45-13.15 |
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Wouter
Herrebout (Antwerp) – Contributed “Weak
Hydrogen Bonds and Experimental Blue-Shifts” |
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13.30-14.30 |
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Lunch |
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Afternoon
free |
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18.00-20.00 |
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Discussion
period - led by Klaus Müller-Dethlefs (Manchester) |
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20.00- |
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Dinner |
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Thursday
September 8th |
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Chaired
by: |
Gautam
R. Desiraju (Hyderabad) |
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Applications |
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08.30-09.00 |
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Steve
Scheiner (Utah) “CH…O
Interactions. Can They Contribute to Protein Stability?” |
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09.00-09.30 |
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David
Clary (Oxford) “Quantum
Calculations on Hydrated Biomolecules” |
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09.30-10.00 |
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Joe
Dannenberg (New York) “Cooperative
Hydrogen Bonding in Peptides” |
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10.00-10.45 |
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Refreshments |
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10.45-11.15 |
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Benedetta
Mennucci (Pisa) “Can
Continuum Solvation Models Properly Describe Solvation?” |
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11.15-11.45 |
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David
J. Nesbitt (Colorado) “Proton
Attachment to Simple Molecules via High-Resolution Spectroscopy. Hydrogen
Bond Folding Dynamics of RNA in Solution” |
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11.45-12.15 |
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Walther
Caminati (Bologna) – Contributed “Weak
Hydrogen Bonding. Proton Transfer and Tunnelling” |
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12.15-12.45 |
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Isabel
Rozas (Dublin) – Contributed “Hydrogen
Bonding and Other Interactions in Biological Systems” |
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13.30-14.30 |
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Lunch |
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Afternoon
free |
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18.00-20.00 |
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Discussion
period |
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20.00-23.00 |
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Conference
Dinner |
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Friday
September 9th |
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Chaired
by: |
Steve
Scheiner (Utah) |
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Plenary
Discussion and Final Session |
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09.00-10.30 |
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Plenary Discussion - initiated by two 10-15 minute summaries of the Workshop proceedings
(Rapporteurs: Barbara Kirchner, Werner Reckien, Mark Zottola) |
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10.30-11.00 |
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Refreshments |
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11.00-13.00 |
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IUPAC
Task Group position paper |
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13.30-14.30 |
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Lunch - to be arranged |
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Depart
for airport or train station |
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Notes: All
afternoons free for relaxation and / or one-to-one discussions. Tuscany can
be very hot and heavy in the middle of the afternoon, even at the beginning
of September. |
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Thursday, June 23, 2005
12:15:12 PM