| Wednesday, November 19, 2008: 3:15 PM-5:45 PM | |||
| 401/402 (Marriott Philadelphia Downtown) | |||
Catalysis and Reaction Engineering Division (20) | |||
| #529 - Computational Catalysis III (20030) | |||
| TBA | |||
| Chair: | Suljo Linic | ||
| CoChair: | Erik E. Santiso | ||
| CoSponsor(s): | Computational Molecular Science and Engineering Forum (21) Low Pressure (01g) | ||
| 3:15 PM | 529a | DFT Study of the Dissociation of H2O and H2 on áAl2O3 Supported Pt Clusters Jennifer Synowczynski, Jan Andzelm, Dion Vlachos | |
| 3:40 PM | 529b | Insights into Partial Oxidation and Reforming of Ethane on Pt: Density Functional Theory Ying Chen, Dion Vlachos | |
| 4:05 PM | 529c | DFT Analysis of the Quantitative Effects of Ion Pairing and Sterics for 1-Hexene Polymerization Catalyzed by Mixed Cp′/ArO Complexes Kendall T. Thomson, Thomas A. Manz, James M. Caruthers, W. Nicholas Delgass, Khamphee Phomphrai, Mahdi M. Abu-Omar, Shalini Sharma, Grigori A. Medvedev, Krista A. Novstrup, Andrew E. Fenwick | |
| 4:30 PM | 529d | A DFT Study of the Structure-Function-Performance Relationship of Group 4 Metallocenes Heidrun Gruber-Woelfler, Michaela Flock, Joerg Sassmannshausen, Johannes G. Khinast | |
| 4:55 PM | 529e | First Principle Calculations of Supported Catalysts: CO Binding on MgO Supported Gold Clusters and Nanoparticles Giannis Mpourmpakis, Dion Vlachos | |
| 5:20 PM | 529f | Theoretical Investigation of the Rh(TFA)3(CO)2 Catalyst for the Oxidative Carbonylation of Toluene to P-Toluic Acid Andrew Behn, Alexis T. Bell, Martin Head-Gordon | |
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