PHYSTuesday, 12 September 2006

8:00 AM-12:00 PM Grand Hyatt San Francisco -- San Francisco B/C, Oral
Frontiers in Molecular Dynamics: Experiment and Theory
New Theoretical Techniques
Organizers:Laurie J. Butler
Joel M. Bowman
Presiding:Steven A Corcelli
8:00 AMElectronic spectra of the Si3 and NO3 radicals
John F. Stanton
8:40 AMReduced-density-matrix mechanics of many-electron atoms and molecules
David A Mazziotti
9:20 AMCalculating the effective interaction between quantum mechanical objects in solution with a new form of quantum umbrella sampling: The potential of mean force between hydrated electrons
Ross E. Larsen, Benjamin J. Schwartz
9:40 AMDiffusion in quantum liquids from ring polymer molecular dynamics
Thomas F Miller III, David E. Manolopoulos
10:00 AMIntermission
10:20 AMMolecular potential energy surfaces and matrices for chemical reaction dynamics
Michael A. Collins, Christian R. Evenhuis, Oded Godsi, Xin Lin, Dong Hui Zhang
11:00 AMConstruction and uses of full-dimensional global potential energy surfaces
Bastiaan J. Braams, Joel M. Bowman
11:40 AMMethodology for the molecular dynamic studies of complex chemical reactions on ab initio potential energy surfaces
Michael R. Salazar

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The 232nd ACS National Meeting, San Francisco, CA, September 10-14, 2006