| PHYS | Monday, March 26, 2007 | ||
1:20 PM-4:55 PM McCormick Place South -- Room S406A, Level 4, Oral | |||
Capturing Complexity in Physical Sciences Simulation | |||
| Catalysis and Surfaces | |||
| Sponsored by: | PHYS | ||
| Cosponsored by: | COMP | ||
| Organizers: | William F. Schneider Christopher M. Wolverton | ||
| Organizer, Presiding: | Krishnan Raghavachari | ||
| 1:20 PM | 133 | Inspiration to materials design from density functional theory calculations? Jens K. Norskov, Martin Andersson, Jeffrey P. Greeley, Thomas Bligaard, Claus H. Christensen | |
| 2:00 PM | 134 | Simulating the complexity in catalysis Matthew Neurock | |
| 2:40 PM | 135 | Simulating supported catalysts in realistic environments William F. Schneider, Ye Xu | |
| 3:00 PM | Intermission | ||
| 3:15 PM | 136 | Capturing complexity in catalysis using transition metal complexes: Methane to methanol conversion and enantioselective ring opening of terminal epoxides Charles B. Musgrave, Ankan Paul, Lars P. C. Nielsen, Eric N. Jacobsen | |
| 3:55 PM | 137 | Modeling light interaction with materials: Techniques to successfully incorporate chemistry and physics in molecular simulation Patrick F. Conforti, Manish Prasad, Barbara J. Garrison | |
| 4:35 PM | 138 | Investigation of NO oxidation catalysis on Pt(111) with regard to reaction conditions Rachel B. Getman, William F. Schneider | |
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The 233rd ACS National Meeting, Chicago, IL, March 25-29, 2007