ISCRE 21
21st International Symposium on Chemical Reaction Engineering
Sunday June 13th - Wednesday June 16th, 2010
Loews Philadelphia Hotel, Philadelphia, PA, USA
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CRE: Addressing resource sustainability, environmental and life science challenges
Session #12: Computational Catalysis
Time: Tues. June 15, 10:20 AM - 12:00 PM
Location: Regency Ballroom C1
Session Chair(s): Linda Broadbelt, Kurt VandenBussche
| Time | Title & Authors |
| 10:20 A | "Theoretical Insights Into the Influence of Metal and Solvent on the Selective Hydrogenation of Oxygenates", Nishant Sinha‡, Matthew Neurock, Hugh Stitt (Abstract 180) |
| 10:40 A | "Periodic DFT Study of the Effect of Uniform Electric Field on Chemisorption of Molecules on Metal Surfaces", Prashant Deshlahra‡, William Schneider, Eduardo Wolf (Abstract 227) |
| 11:00 A | "Application of Quantum Mechanics/Molecular Mechanics Methods to Fast (Salen)Mn Ligand Screening", Gloria A. E. Oxford‡, Randall Q. Snurr, Linda J. Broadbelt (Abstract 26) |
| 11:20 A | "Multiscale Modeling of Bifunctional Catalysts for the Water-Gas Shift Reaction", Andreas Heyden‡, Salai Cheettu Ammal, Sara Aranifard (Abstract 190) |
| 11:40 A | "Elucidating Catalytic Reaction Paths on Alloy Surfaces", Craig Plaisance‡, Matthew Neurock (Abstract 228) |