| Thursday, 3 November 2005: 8:00 AM-10:30 AM | |||
| 210 (Cincinnati Convention Center) | |||
Topical 3 - Multiscale Analysis in Chemical, Materials and Biological Processes (T3) | |||
| #447 - Atomistic Simulation of Catalytic Performance (T3011) | |||
| Atomistic Simulation of Catalytic Performance | |||
| CoChair: | Kendall T. Thomson | ||
| Chair: | Marc-Olivier Coppens | ||
| 8:00 AM | 447a | Theoretical Insights into Alkylation Catalysis over Polyoxometalates Michael J. Janik, Robert J. Davis, Matthew Neurock | |
| 8:20 AM | 447b | Density Functional Study of the Mechanism of the Catalytic Activity of a “Vanadate/Pca/H2O2” Reagent Rustam Z. Khaliullin, Alexis T. Bell, Martin Head-Gordon | |
| 8:40 AM | 447c | Dft Study of Methane to Acetic Acid Conversion by Pd(II) in Sulfuric Acid Shaji Chempath, Mark Zerella, Arup Chakraborty, Alexis T. Bell | |
| 9:00 AM | 447d | Hydrogen Peroxide Formation and Propylene Epoxidation on Gas-Phase Au Clusters Ajay M. Joshi, W. Nicholas Delgass, Kendall T. Thomson | |
| 9:20 AM | 447e | Multiscale Modeling of Catalytic Activity: from Single Crystals to Defected and Polycrystalline Materials Soumitra Deshmukh, Abhijit Chatterjee, Dionisios G. Vlachos | |
| 9:40 AM | 447f | Alkali-Promotion in Heterogeneous Catalysis: Dft Study of the Impact of Alkalis on a Number of Elementary Dissociation Surface Reactions Suljo Linic, Jeb Adams | |
| Sponsor: | Topical 3 - Multiscale Analysis in Chemical, Materials and Biological Processes | ||
| Cosponsors: | Catalysis and Reaction Engineering Division; Computational Molecular Science and Engineering Forum | ||
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