Chemical Reaction Kinetics and Electronic Structure
We use quantum mechanical calculations mainly for two different issues: (i) modelling and calculation of bonding structures, reaction paths and reactivities as well as optimisation of chemical processing parameters, and (ii) simulation and interpretation of EELS features. The computational methods based on density functional theory (DFT) approximation are used to support a variety of tasks for finite clusters and periodic structures. To study the activation energy barriers for the related chemical reactions, we investigate, e.g., the local topology of the potential energy surface for the complex chemical systems, like functionalized silanes undergoing cross-linking reactions with polyvalent alcohols or with hydrolyzed alumatrane species. The calculation of unoccupied energy levels for the model clusters with the inclusion of core-hole effects turned out to be quite efficient in theoretical simulation of ELNES.