| Friday, November 17, 2006: 3:15 PM-5:45 PM | |||
| Franciscan A (Hilton San Francisco) | |||
| #688 - Computational Catalysis III (20055) | |||
| This is the third of three sessions devoted to all aspects of using computational techniques to understand catalytic phenomena. | |||
| Chair: | Will Medlin | ||
| CoChair: | Suljo Linic | ||
| 3:15 PM | 688a | A Reaction Mechanism for the Nitrous Oxide Decomposition on Binuclear Oxygen Bridged Iron Sites in Fe-Zsm-5 Niels Hansen, Andreas Heyden, Alexis T. Bell, Frerich J. Keil | |
| 3:40 PM | 688b | A First Principles Analysis of the Ensemble Effects in the Synthesis of Vinyl Acetate over Pd/Au Substrates Craig P. Plaisance, Matthew Neurock | |
| 4:05 PM | 688c | Molecular Dynamics Simulations of the Dissociation of Hydrogen on Single Crystal Surfaces Using Neural Networks Jeffery J. Ludwig, Dionisios G. Vlachos | |
| 4:30 PM | 688d | First Principles and Kinetic Monte Carlo Investigations of Pd-Based Metallic Membranes for Hydrogen Separation Joydeep Mukherjee, Suljo Linic | |
| 4:55 PM | 688e | A Detailed Theoretical Study of the Mechanism and Energetics of Methane to Methanol Conversion by Cis-Platin and Catalytica Ankan Paul, Charles B. Musgrave | |
| 5:20 PM | 688f | Dft-Based Thermodynamic Analysis of Reactivity of Ptxpdy Alloy Clusters Sergio R. Calvo, Perla B. Balbuena | |
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