Program

10.00-10.20 Coffee and registration

10.20-10.30 Welcome

10.30-11.15 Bernd Hartke, Christian-Albrechts-University Kiel, "Generating Reactive Force Fields: From Universal but Challenging to Special but Simple"

11.15-12.00 Ole Carstensen, SCM, "New developments in ADF/ReaxFF"

12.00-13.30 Lunch

13.30-13.55 Benoit Coasne, CNRS-MIT, "Molecular modeling of the elasticity and failure of clay-organic nanocomposites"

13.55-14.20 Graeme Ackland, University of Edinburgh "The problem of potentials for metal metal-oxide interfaces"

14.20-14.45 Pierre Olivier Hubin, University of Namur "Combining a Reactive Force Field with Free Energy Methods for the Mechanistic Investigation of a Proline-Catalyzed Reaction"

14.45-15.10 Robin Chaudret, Scienomics "Methyl-naphthalene thermal decomposition: Influence of temperature and of the substituent position"

15.10-15.35 Jorge Kohanoff, Queen's University Belfast "The ENACT project: improving chemical technologies by combining simulation and experiment"

15.35-16.00 Tea