Workshop on Theoretical Developments for Radiation Damage

Fréjus, France
21st -22nd September 2007

Working Group Four
Chair: M.C. Bacchus-Montabonel

Meeting Programme

Friday 21stSeptember
14:00 Registration  
15:00 Welcome - opening of the workshop
  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)
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)
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)
19:30 Dinner
Saturday 22nd September 
  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)
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)
11:00 Coffee Break
  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
  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
19:30 Drinks and dinner