Investigating Structure and Dynamics of Zeolites and Zeotypes with Density Functional Theory Calculations

Abstract

This document contains the main part of my Habilitation thesis ("Habilitationsschrift"), submitted to the Faculty of Geosciences of the University of Bremen in October 2022. A general introduction covering structures and applications of zeolites is followed by three chapters summarising the key results of a total of 15 research articles that were published between 2015 and 2022.

The titles of the individual chapters are: - Benchmarking DFT Calculations against Zeolite Structure Data (and Other Quantities) - Structure and Dynamics of Fluoride-Containing Zeolites and Zeotypes - Interaction of (Silico)Aluminophosphates with Adsorbed Water Molecules

The submitted version of the thesis contained an Appendix with all 15 articles, which is not included in this public version for copyright reasons. All articles are available from the publishers' websites, with the current Appendix providing full bibliographic information including URLs.