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)
Chair:Suljo Linic
CoChair:Erik E. Santiso
CoSponsor(s):Computational Molecular Science and Engineering Forum (21)
Low Pressure (01g)
3:15 PMDFT Study of the Dissociation of H2O and H2 on ŠAl2O3 Supported Pt Clusters
Jennifer Synowczynski, Jan Andzelm, Dion Vlachos
3:40 PMInsights into Partial Oxidation and Reforming of Ethane on Pt: Density Functional Theory
Ying Chen, Dion Vlachos
4:05 PMDFT 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 PMA DFT Study of the Structure-Function-Performance Relationship of Group 4 Metallocenes
Heidrun Gruber-Woelfler, Michaela Flock, Joerg Sassmannshausen, Johannes G. Khinast
4:55 PMFirst Principle Calculations of Supported Catalysts: CO Binding on MgO Supported Gold Clusters and Nanoparticles
Giannis Mpourmpakis, Dion Vlachos
5:20 PMTheoretical 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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