(as compiled on June 28, 2000)

Wednesday afternoon
14:00 Registration (please see Karsten Reuter)


Wednesday afternoon
chairpersons: Matthias Scheffler & Michael Payne
15:00 Welcome and more Michel Mareschal (director of CECAM) and Matthias Scheffler
15:10 (35+) Schlögl, Robert On the origin of the gaps between fundamental and applied heterogeneous catalysis
15:55 (18+) Chaka, Anne Metal oxides in contact with a realistic atmosphere containing oxygen and water
16:20 coffee/tea
16:40 (18+) Reuter, Karsten Destabilization of the Ru(0001) surface upon oxygen adsorption
17:05 (35+) Goodman, Wayne Metal Clusters On Planar Oxide Supports
17:50 break
18:30 poster session and light dinner (organized by Sönke Lorenz et al.)


Thursday morning
chairpersons: Veronica Ganduglia-Pirovano & Malgorzata Witko
9:00 (35+) Clausen, Bjerne Catalysis on nano-particles. Characterization and influence of structural properties. 
9:45 (35+) Landmann, Uzi Reactivity of nano-particles
10:30 coffee/tea
10:50 (18+) Mavrikakis, Manos Reactivity of small molecules on transition metal surfaces 
11:15 (35+) Hammer, Bjørk Structure sensitivity of chemical reactions at metal surfaces 
12:00 (35+) Schüth, Ferdi High throughput approaches in catalysis research
12:45 lunch at restaurant of ENS (see map)


Thursday afternoon
chairpersons: Robert Schlögl & Wayne Goodman
14:05 (18+) Morikawa, Yoshitada Ab initio study of methanol synthesis on Cu surfaces 
14:30 (35+) Payne, Mike The reaction of methanol in zeolite acid catalysts
15:15 (35+) Hafner, Jürgen Ab initio simulations of molecular reactions in zeolites
16:00 coffee/tea
16:20 (35+) Toulhoat, Herve Evaluation of solid/water interfacial energies from first principles molecular dynamics simulations: application to the prediction of precipitated pseudo-boehmite morphologiesitle
17:05 (18+) Bengaard, Hanne Steam reforming catalysis: the role of promoters and poisons
17:30 (18+) Evans, Jim Ordering, Percolation, and Diffusion in Atomistic Models for Surface Reactions
17:55 break
18:30 poster session and light dinner (organized by Sönke Lorenz et al.)


Friday morning
chairpersons: Jürgen Hafner & Klaus-Peter Bohnen
9:00 (35+) Sautet, Philippe Breaking NO on a transition metal surface : a DFT comparison of Rh, Pd and Pd-Mn alloy
9:45 (35+) Wolf, Martin Femto-second chemistry of surface reactions 
10:30 coffee/tea
10:50 (35+) Neurock, Matthew From First-Principles to Catalytic Turnovers.
11:35 (18+) Eichler, Andreas The CO+NO redox reaction on Pt(100) 
12:00 (35+) Ramprasad, Ramamurthy First principles study of the interplay between surface chemistry and field emission from metal surfaces
12:45 lunch at restaurant of ENS (see map)


Friday afternoon
chairpersons: Jens Nørskov & Ferdi Schüth
14:00 (35+) Bogicevic, Alexander Understanding and tailoring metal-oxide interfaces from first principles 
14:45 (18+) Pacchioni, Gianfranco Role of surface defects in the catalytic activation of Pd atoms and clusters on MgO
15:10 (18+) Kresse, Georg First-principles calculations for VxOy grown on Pd(111)
15:35 (18+) Hermann, Klaus Structure and Reactivity of Oxygen Vacancies at Vanadium Pentoxide Surfaces: ab initio DFT cluster studies
16:00 coffee/tea
16:20 (35+) Sauer, Joachim QM-Pot and plane wave studies on the reactivity of solid acid catalysts 
17:05 (35+) Besenbacher, Flemming STM studies on metal surfaces relevant for model catalysts 
18:00 break
19:00 conference dinner at ?????


Saturday morning
chairperson: Flemming Besenbacher
9:00 (18+) Groß, Axel New insights into the molecular adsorption mechanism by ab initio based tight-binding molecular dynamics simulations 
9:25 (35+) Röthlisberger, Ursula First-Principles Design of biocatalysts
10:10 (35+) Nørskov, Jens Biocatalysis
10:55 THE END

Last modified: Fri Aug 4 12:57:41 METDST 2000