2005 Annual Meeting

Session: Ab Initio Based Dynamics and Kinetics

Chair

Marc Garland, National University of Singapore

Presentations

03:15 PM

(384a) Dft Studies of the Decomposition of the Radical Ooh on Pt-Based Clusters and Surfaces
Sergio R. Calvo, Yixuan Wang, Adam Wood

03:31 PM

(384b) Theoretical Insights into Chemistry and Catalysis at the Aqueous Metal Interface
Matthew Neurock

03:47 PM

(384c) The Role of Hydrogen Bonding Interactions in Acidic Sugar Degradation Pathways: an Ab Initio Molecular Dynamics Approach
Xianghong Qian, Mark R. Nimlos

04:03 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

04:19 PM

(384e) Confinement Effects on the Isomerization Kinetics of Small Hydrocarbons
Erik E. Santiso, Keith E. Gubbins, Marco Buongiorno-Nardelli, Aaron M. George

04:35 PM

(384f) An Ab Initio Investigation of Mercury Oxidation in Combustion Flue Gases
Jost O. L. Wendt

04:51 PM

(384g) An Ab Initio Investigation of Hydrocarbon Radical Beta-Scission Reaction Kinetics
Xiaobo Zheng

05:07 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, Titus V. Albu

05:23 PM

(384i) Use of Ab Initio Calculations to Estimate Global Warming Potentials for Hbrfc's: Atmospheric Lifetimes and Radiative Forcing Results
Kyle Marr, Fred Durham