Ab Initio Based Dynamics and Kinetics | AIChE

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Ab Initio Based Dynamics and Kinetics

Chair(s)

Garland, M., National University of Singapore

Symposium covering recent advances in development and application of first-principles methods to the kinetics and dynamics of chemical systems.

Presentations

3:15 PM
(384a) Dft Studies of the Decomposition of the Radical Ooh on Pt-Based Clusters and Surfaces
3:31 PM
(384b) Theoretical Insights into Chemistry and Catalysis at the Aqueous Metal Interface
3:47 PM
(384c) The Role of Hydrogen Bonding Interactions in Acidic Sugar Degradation Pathways: an Ab Initio Molecular Dynamics Approach
4:03 PM
(384d) Efficient Methods for Finding Transition States in Chemical Reactions: Comparison of Improved Dimer Method and Partitioned Rational Function Optimization Method
4:19 PM
(384e) Confinement Effects on the Isomerization Kinetics of Small Hydrocarbons
4:35 PM
(384f) An Ab Initio Investigation of Mercury Oxidation in Combustion Flue Gases
4:51 PM
(384g) An Ab Initio Investigation of Hydrocarbon Radical Beta-Scission Reaction Kinetics
5:07 PM
(384h) Hydrogen Abstraction Reaction of Hydrofluorocarbons by the Hydroxyl Radical. a Hybrid Density Functional Theory with Specific Reaction Parameter Study
5:23 PM
(384i) Use of Ab Initio Calculations to Estimate Global Warming Potentials for Hbrfc's: Atmospheric Lifetimes and Radiative Forcing Results

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Individuals

AIChE Pro Members $150.00
AIChE Graduate Student Members Free
AIChE Undergraduate Student Members Free
AIChE Explorer Members $225.00
Non-Members $225.00

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