PHYSTuesday, 30 August 2005

1:20 PM-4:40 PM Washington DC Convention Center -- 143A, Oral
Computational Exploration of Energy Landscapes: Challenges and Solutions
Dynamic Exploration of Potential Energy Surfaces
Organizers:C. David Sherrill
Anna I. Krylov
Presiding:Sergei Tretiak
1:20 PMOptimization of molecular clusters and supramolecular assemblies using inverse power coordinates
Peter Pulay, Jon Baker
2:00 PMSemiclassical nonadiabatic dynamics with quantum trajectories
Vitaly A Rassolov, Sophya Garashchuk
2:40 PMQuantum photochemistry: Coupled potential energy surfaces and dynamics
Donald G. Truhlar, Shikha Nangia, Oksana Tishchenko, Chaoyuan Zhu, Ahren W. Jasper, Rosendo Valero
3:20 PMIntermission
3:40 PMDirect quantum chemical molecular dynamics simulations for the fullerene self-assembly process in carbon plasma: The potential energy landscape
Guishan Zheng, Stephan Irle, Keiji Morokuma
4:20 PMFast algorithms for ab initio molecular dynamics
John M. Herbert, Martin Head-Gordon

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The 230th ACS National Meeting, in Washington, DC, Aug 28-Sept 1, 2005