Computational Catalysis Towards the Elucidation and Design of Active Catalytic Environments  [Invited lecture]

M. Neurock, S.A. Wasileski and D. Mei, School of Engineering and Applied Science, Charlottesville, VA

A Monte Carlo Study of The Selective Hydrogenation of Acetylene.

A. McLeod, Imperial College London, United Kingdom

Non-isothermal dynamic Monte Carlo simulations of CO oxidation on Pt supported

catalysts.

F.J. Gracia and E.E. Wolf, University of Notre Dame, Notre Dame, IN

A mechanistic simulation model for NOx storage catalyst dynamics.

U. Tuttlies, V. Schmeisser and G. Eigenberger, ICVT, Stuttgart, Germany

Analysis of a carbon membrane reactor : from atomistic simulations of single file

diffusion to reactor design.

M. Sheintuch and G. Sznejer, Technion, Haifa, Israel