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Publications
Proceedings
2005 Annual Meeting
Multiscale Analysis in Chemical, Materials and Biological Processes
Atomistic Simulation of Catalytic Performance
2005 Annual Meeting
Session: Atomistic Simulation of Catalytic Performance
Chair
Marc-Olivier Coppens
, Rensselaer Polytechnic Institute
Co-Chair
Kendall T. Thomson
, Purdue University
Presentations
08:00 AM
(447a) Theoretical Insights into Alkylation Catalysis over Polyoxometalates
Michael J. Janik, Robert J. Davis, Matthew Neurock
08:20 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
08:40 AM
(447c) Dft Study of Methane to Acetic Acid Conversion by Pd(II) in Sulfuric Acid
Mark Zerella, Arup Chakraborty, Alexis T. Bell
09:00 AM
(447d) Hydrogen Peroxide Formation and Propylene Epoxidation on Gas-Phase Au Clusters
Ajay M. Joshi, W. Nicholas Delgass, Kendall T. Thomson
09:20 AM
(447e) Multiscale Modeling of Catalytic Activity: from Single Crystals to Defected and Polycrystalline Materials
Abhijit Chatterjee, Soumitra Deshmukh
09:40 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
