2008 Annual Meeting

Session: Computational Catalysis III

TBA

Chair

Suljo Linic, University of Michigan

Co-Chair

Erik Santiso, Massachusetts Institute of Technology

Presentations

03:15 PM

(529a) DFT Study of the Dissociation of H2O and H2 on áAl2O3 Supported Pt Clusters
Jennifer Synowczynski, Jan Andzelm, Dion Vlachos

03:40 PM

(529b) Insights into Partial Oxidation and Reforming of Ethane on Pt: Density Functional Theory
Ying Chen, Dion Vlachos

04:05 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

04:30 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

04:55 PM

(529e) First Principle Calculations of Supported Catalysts: CO Binding on MgO Supported Gold Clusters and Nanoparticles
Giannis Mpourmpakis, Dion Vlachos

05:20 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 Bell, Martin Head-Gordon