Presentation by: Veronique van Speybroeck (Ghent University, Center for Molecular Modeling))
In this presentation Veronique showed the application of first-principle kinetics and the transition state theory. Isolated molecules are modelled using the molecular energy difference (DFT, Hartree-Fock; estimation of pre-exp. factor using translational, rotational, electronic and vibrational energy). Ab-initio kinetic modelling was applied to the network of coke formation.
Finally, supramolecular systems were treated in an onion-like approach in which part of the system has be treated in partly semi-empirical way.
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