Greater Hamburg Area
Currently, I work as a DFG Heisenberg Fellow in the Faculty of Geosciences at the University of Bremen. The main focus of my research is the investigation of host-guest interactions and structural dynamics in ordered microporous materials (zeolites and metal-organic frameworks) using computational chemistry methods at different levels of theory. Much of my work makes use of high-performance computing facilities. I am particularly interested in the adsorption of pharmaceutically active species and related compounds in zeolites, which is at the core of my DFG Heisenberg Project. This project aims to predict zeolite adsorbents suited for applications in contaminant removal or drug delivery, and to understand the underlying interactions. Previous projects include: • DFT and AIMD studies of the structure and dynamics of fluoride-containing zeolites • Grand-canonical Monte Carlo simulations of gas separation, especially CO2 removal, in zeolites and MOFs • DFT studies of the interaction of guest molecules with unsaturated metal sites in MOFs • GCMC simulations of hydrogen storage properties of MOFs • DFT studies of the structures and vibrational properties of inorganic compounds In addition to computational chemistry methods, I have gained considerable expertise with different experimental techniques to characterise porous materials, especially powder-XRD and physisorption. My research involves several collaborations with international partners (Poland, Portugal, France, Italy) and with colleagues performing experiments. I have accummulated teaching experience at the BSc level (crystal chemistry, technical mineralogy) and at the MSc level. I have also been a member of various boards and committees, and I am presently a representative of the scientific staff status group (WiMi) on the Faculty Board of our faculty (since 2019). Representative recent publications include: Fischer, M.: Adsorption of Carbamazepine in All-Silica Zeolites Studied with Density Functional Theory Calculations. ChemPhysChem 2023, 24, e202300022 C. Bornes, M. Fischer, J. A. Amelse, C. F. G. C. Geraldes, J. Rocha, L. Mafra: What is being measured with P-bearing NMR probe molecules adsorbed on zeolites?, J. Am. Chem. Soc. 2021, 143, 13616 M. Fischer: Fluoride Anions in All-Silica Zeolites: Studying Preferred Fluoride Sites and Dynamic Disorder with Density Functional Theory Calculations, J. Phys. Chem. C 2021, 125, 8825 M. Fischer: Simulation-based evaluation of zeolite adsorbents for the removal of emerging contaminants, Mater. Adv. 2020, 1, 86
Research project: Computational study of gas adsorption and separation in microporous materials.
PhD thesis: "Molecular Simulations of Hydrogen Storage and Gas Separation in Metal-Organic Frameworks" A PDF copy of my PhD thesis can be downloaded from: http://ediss.sub.uni-hamburg.de/volltexte/2011/5342/