PHYSTuesday, 12 September 2006

1:20 PM-5:20 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:Victor Batista
1:20 PMQM/MD simulations of carbon nanotube and fullerene growth and dynamics
Stephan Irle, Guishan Zheng, Zhi Wang, Keiji Morokuma
2:00 PMQuantum effects in molecular dynamics
David E. Manolopoulos
2:40 PMMatching-pursuit split-operator Fourier transform simulations of photoinduced reaction dynamics
Victor S. Batista, Xin Chen
3:00 PMRotation due to internal motions in the photodissociation dynamics of triatomic molecules
Florence J. Lin
3:20 PMIntermission
3:40 PMIs the Car-Parrinello trick necessary in Gaussian basis sets?
John M. Herbert
4:20 PMNew developments in the application of the semiclassical (SC) initial value representation (IVR) for describing quantum effects in large molecular systems
William H. Miller
5:00 PMHamiltonian of a pentaatomic system in row-orthonormal (democratic) hyperspherical coordinates
Aron Kuppermann

Previous Session -- Frontiers in Molecular Dynamics: Experiment and Theory -- Next Session

Symposium Grid -- Division of Physical Chemistry -- Session Listing

Symposium Grid -- Energy -- Session Listing

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