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.
- Download the presentation: First-principle chemical kinetics: from isolated molecules to supramolecular systems (18MB) - Downloaded 105 times