| PHYS | Tuesday, 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 PM | 154 | Optimization of molecular clusters and supramolecular assemblies using inverse power coordinates Peter Pulay, Jon Baker | |
| 2:00 PM | 155 | Semiclassical nonadiabatic dynamics with quantum trajectories Vitaly A Rassolov, Sophya Garashchuk | |
| 2:40 PM | 156 | Quantum photochemistry: Coupled potential energy surfaces and dynamics Donald G. Truhlar, Shikha Nangia, Oksana Tishchenko, Chaoyuan Zhu, Ahren W. Jasper, Rosendo Valero | |
| 3:20 PM | Intermission | ||
| 3:40 PM | 157 | Direct 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 PM | 158 | Fast 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