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Friday 21stSeptember |
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| 14:00 |
Registration |
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| 15:00 |
Welcome - opening of the workshop
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Session 1 |
Chair: Jack Sabin |
| 15:05 |
Ab-initio study of electron transfer in stacked clusters of guanines |
E. Cauët, R. Wintjens, M. Rooman, Jacques Liévin
(Université libre de Bruxelles - Belgium)
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| 15:45 |
Time dependent microscopic description of the irradiation of clusters and molecules |
P.M. Dinh, J. Messud, L. Ponce, P.G. Reinhard, Eric Suraud
(IRSAMC, Université de Toulouse - France)
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| 16:25 |
Dynamics of metal clusters in contact with a substrate : a hierarchical approach |
M. Baer, G. Bousquet, Phuong Mai Dinh, F. Fehrer, P.G. Reinhard, Eric Suraud
(IRSAMC, Université de Toulouse - France)
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| 19:30 |
Dinner |
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Saturday 22nd September |
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Session 2: |
Chair: M.C. Bacchus-Montabonel |
| 09:00 |
About molecular light switch effects in Ru(II) complexes intercalated in DNA |
David Ambrosek and Chantal Daniel
(Institut de chimie, Université de Strasbourg - France)
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| 09:40 |
Basics of the hybrid quantum mechanics/molecular mechanics
(QM/MM) methodology and application to photochemistry in large molecular systems |
Nicolas Ferré
(Chimie, Biologie, Radicaux Libres, Université de Provence - France) |
| 10:20 |
Recent applications of a QM/MM scheme at the CASPT2//CASSCF/AMBER
(or CHARMM) level of theory in photochemistry and photobiology |
Adalgisa Sinicropi, R. Basosi, N. Ferré, M. Olivucci
(Dipartimento di Chimica, Universitŕ di Siena - Italy)
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| 11:00 |
Coffee Break
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Session 3: |
Chair: Chantal Daniel |
| 11:30 |
Photochemistry and photophysics of DNA nucleobases. Benign
and degradative excited-state processes |
Lluis Blancafort
(Institut de Química Computational, Universitat de Girona - Spain) |
| 12:10 |
Can we study the dynamics of thymine dimerization in DNA |
Martial Boggio-Pasqua, G. Groenhof, L. Schäfer, M.A. Robb, H. Grubmüller
(Imperial College London - UK) |
| 13:00 |
Lunch
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Session 4: |
Chair: Luis Méndez |
| 15:00 |
Proton transfer induced by electron attachment to the
molecular systems comprising Purines. Computational and photoelectron spectroscopy studies |
M. Kobylecka, K. Mazurkiewicz, Janusz Rak, J. Gu, J. Leszczynski, S. Stokes, X. Li, K.H. Bowen
(Department of Chemistry, University of Gdansk - Poland) |
| 15:40 |
Theoretical look at the interaction of swift alpha particles with small biomolecules :
3He2+ impact on formaldehyde and glycine |
John R. Sabin, R. Trujillo, Y. Öhrn, E. Deumens, N. Stolterfoht
(University of Southern Denmark and University of Florida - USA) |
| 16:20 |
Classical treatment of ionizing processes in H+ + H2O collisions |
C. Illescas, Luis F. Errea, P. Martínez, I. Radabán, A. Riera
(Departamento de Quimica, Universidad Autónoma de Madrid - Spain) |
| 17:00 |
Ion/biomolecule interactions: direct and indirect processes |
Marie-Christine Bacchus-Montabonel, E. Bene, G. Halász, Á. Vibók
(Department of Theoretical Physics, University of Debrecen – Hungary and LASIM, University Lyon - France) |
| 17:30 |
Conclusions of the workshop - future prospects
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| 19:30 |
Drinks and dinner |
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