2005 Annual Meeting

Session: Ab Initio Based Dynamics and Kinetics

Chair

Garland, M., National University of Singapore

Presentations

03:15 PM

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

03:31 PM

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

03:47 PM

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

04:03 PM

(384d) Efficient Methods for Finding Transition States in Chemical Reactions: Comparison of Improved Dimer Method and Partitioned Rational Function Optimization Method
Heyden, A., Bell, A. T., Keil, F. J.

04:19 PM

(384e) Confinement Effects on the Isomerization Kinetics of Small Hydrocarbons
Santiso, E. E., Gubbins, K. E., Buongiorno-Nardelli, M., George, A. M.

04:35 PM

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

04:51 PM

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

05:07 PM

(384h) Hydrogen Abstraction Reaction of Hydrofluorocarbons by the Hydroxyl Radical. a Hybrid Density Functional Theory with Specific Reaction Parameter Study
Swaminathan, S., Mikel, S., Albu, T. V.

05:23 PM

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