Wednesday, 10.09.
| Noon - 16:30 | Arrival, registration | |
| Session: (Nano)catalysis and chemical kinetics | (Chair: Ronald Imbihl, University of Hannover, D) | |
| 16:30 - 16:45 | Opening remarks | |
| 16:45 - 17:30 | Jens Nørskov (CAMP, DK) | "Universality in heterogeneous catalysis" |
| 17:30 - 18:00 | Per Stoltze (Aarlborg University, DK) | "Microkinetic modelling of methanol oxidation over silver" |
| Dinner | ||
| 19:30 - 20:15 | Uzi Landman (Georgia Tech University, USA) | "Nanocatalysis: principles and guidelines for atomic-scale controlled catalytic activity" |
| 20:15 - 21:00 | Sokrates Pantelides (Vanderbilt University, USA) | "Nanocatalysis - the good, the bad and the treacherous" |
Thursday, 11.09.
| Session: From statics to dynamics | (Chair: Notker Rösch, TU München, D) | |
| 9:00 - 9:45 | Axel Gross (TU München, D) | "Ab initio molecular dynamics: interpolation-based schemes vs. the direct method" |
| 9:45 - 10:15 | Geert-Jan Kroes (University of Leiden, NL) | "Quantum dynamics of H2 dissociation on metal surfaces: success stories and problems" |
| Coffee break | ||
| 10:45 - 11:15 | Alessandro de Vita (University of Trieste, I) | "..." |
| 11:15 - 12:00 | Bengt Lundqvist (Chalmers University, S) | "Questions and problems in the study of molecular dissociation over metal surfaces in the catalytic context" |
| Lunch | ||
| Session: Tackling long time scales I: (accelerated) dynamics and rare events | (Chair: Francesco Montalenti, University of Milan, I) | |
| 13:30 - 14:15 | Art Voter (Los Alamos, USA) | "Accelerated molecular dynamics methods" |
| 14:15 - 15:00 | Hannes Jónsson (University of Washington, USA) | "Multiple time scale simulations of solids" |
| 15:00 - 15:30 | Peter Bolhuis (University of Amsterdam, NL) | "The pros and cons of transition path sampling" |
| Coffee break | ||
| Session: Tackling long time scales II: (kinetic) Monte-Carlo simulations | (Chair: Karsten Reuter, Fritz-Haber-Institut Berlin, D) | |
| 16:00 - 16:45 | Kristen Fichthorn (Penn State University, USA) | "Kinetic Monte-Carlo simulations and applications" |
| 16:45 - 17:15 | Peter Kratzer (Fritz-Haber-Institut Berlin, D) | "Kinetic Monte Carlo simulations of epitaxial growth based on first-principles calculations" |
| 17:15 - 18:00 | Matthew Neurock (University of Virginia, USA) | "..." |
| 18:00 - 18:30 | Berend Smit (University of Amsterdam, NL) | "Understanding shape selectivity in microporous materials" |
| Dinner "Bayrisches Buffet" | ||
| 20:30 - ... | Poster Session | |
Friday, 12.09.
| Session: Tackling large systems I: model potentials | (Chair: Stefan Müller, University of Erlangen, D) | |
| 9:30 - 10:15 | David Pettifor (University of Oxford, GB) | "Bond-order potentials for catalysis" |
| Coffee break | ||
| 10:45 - 11:30 | Mike Baskes (Los Alamos, USA) | "Embedded Atom Method potentials for catalysis" |
| 11:30 - 12:00 | Gert Jan Kramer (TU Eindhoven, NL) | "Subtleties of CO on the Pt(100) surface, or how far can we take MEAM potentials?" |
| Lunch | ||
| Session: Tackling large systems II: embedding | (Chair: Matthias Scheffler, Fritz-Haber-Institut Berlin, D) | |
| 13:00 - 13:30 | Marcus Elstner (Dt. Krebsforschungszentrum, D) | "QM/MM simulations of biological molecules: approaching large systems and long time scales" |
| 13:30 - 14:00 | Thorsten Klüner (Fritz-Haber-Institut Berlin, D) | "Predictions of electronic excited states of adsorbates on metal surfaces from a first-principles embedding approach" |
| 14:00 - 14:45 | Jerry Whitten (North-Carolina State University, USA) | "Embedding and expansion methods for electronic systems" |
| Conference outing | ||
| 19:00 - ... | Conference dinner | |
Saturday, 13.09.
| Session: Tackling large systems III: multi-scale modelling | (Chair: Joan-Emma Shea, UC Santa Barbara, USA) | |
| 9:30 - 10:15 | Tim Kaxiras (Harvard, USA) | "Modelling of complex physical systems across length scales: progress and problems" |
| Coffee break | ||
| 10:45 - 11:15 | Robert McMeeking (UC Santa Barbara, USA) | "Ferroelectric ceramics and textile composites as examples of the need for multi-scale modelling" |
| 11:15 - 12:00 | Daan Frenkel (FOM Institute for Atomic and Molecular Physics, NL) | "Catalyzed crystal nucleation" |
| 12:00 - 12:15 | Closing remarks | |