PHYSMonday, 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
Organizers:William F. Schneider
Christopher M. Wolverton
Organizer, Presiding:Krishnan Raghavachari
1:20 PMInspiration to materials design from density functional theory calculations?
Jens K. Norskov, Martin Andersson, Jeffrey P. Greeley, Thomas Bligaard, Claus H. Christensen
2:00 PMSimulating the complexity in catalysis
Matthew Neurock
2:40 PMSimulating supported catalysts in realistic environments
William F. Schneider, Ye Xu
3:00 PMIntermission
3:15 PMCapturing 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 PMModeling light interaction with materials: Techniques to successfully incorporate chemistry and physics in molecular simulation
Patrick F. Conforti, Manish Prasad, Barbara J. Garrison
4:35 PMInvestigation 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