| Wednesday, 2 November 2005: 3:15 PM-5:45 PM | |||
| 204 (Cincinnati Convention Center) | |||
Topical 3 - Multiscale Analysis in Chemical, Materials and Biological Processes (T3) | |||
| #384 - Ab Initio Based Dynamics and Kinetics (T3009) | |||
| Symposium covering recent advances in development and application of first-principles methods to the kinetics and dynamics of chemical systems. | |||
| CoChair: | William F Schneider | ||
| Chair: | Marc Garland | ||
| 3:15 PM | 384a | Dft Studies of the Decomposition of the Radical Ooh on Pt-Based Clusters and Surfaces Sergio R. Calvo, Perla B. Balbuena, Yixuan Wang, Adam Wood | |
| 3:31 PM | 384b | Theoretical Insights into Chemistry and Catalysis at the Aqueous Metal Interface Matthew Neurock | |
| 3:47 PM | 384c | The Role of Hydrogen Bonding Interactions in Acidic Sugar Degradation Pathways: an Ab Initio Molecular Dynamics Approach Xianghong Qian, Mark Nimlos, David Johnson, Mike Himmel | |
| 4:03 PM | 384d | Efficient Methods for Finding Transition States in Chemical Reactions: Comparison of Improved Dimer Method and Partitioned Rational Function Optimization Method Andreas Heyden, Alexis T. Bell, Frerich J. Keil | |
| 4:19 PM | 384e | Confinement Effects on the Isomerization Kinetics of Small Hydrocarbons Erik E. Santiso, Keith E. Gubbins, Aaron M. George, Marco Buongiorno-Nardelli | |
| 4:35 PM | 384f | An Ab Initio Investigation of Mercury Oxidation in Combustion Flue Gases Jennifer Wilcox, Paul Blowers, Jost O. L. Wendt | |
| 4:51 PM | 384g | An Ab Initio Investigation of Hydrocarbon Radical Beta-Scission Reaction Kinetics Xiaobo Zheng, Paul Blowers | |
| 5:07 PM | 384h | Hydrogen Abstraction Reaction of Hydrofluorocarbons by the Hydroxyl Radical. a Hybrid Density Functional Theory with Specific Reaction Parameter Study Saravanan Swaminathan, Sean Mikel, Donald P. Visco Jr., Titus V. Albu | |
| 5:23 PM | 384i | Use of Ab Initio Calculations to Estimate Global Warming Potentials for Hbrfc's: Atmospheric Lifetimes and Radiative Forcing Results Paul Blowers, Kyle Marr, Fred Durham | |
| Sponsor: | Topical 3 - Multiscale Analysis in Chemical, Materials and Biological Processes | ||
| Cosponsors: | Catalysis and Reaction Engineering Division; Computational Molecular Science and Engineering Forum | ||
See more of Topical 3 - Multiscale Analysis in Chemical, Materials and Biological Processes
See more of The 2005 Annual Meeting (Cincinnati, OH)