Georg Schreckenbach

My research interests are in the areas of theoretical and computational chemistry, most often applying density functional theory (DFT). We are developing and applying state-of-the-art quantum chemical methods to study molecules, materials, surfaces and solids and their properties, with a focus on fundamental understanding beyond mere calculations. I collaborate widely with computational and experimental research groups. Currently or recently, I have pursued the following research projects and programs:

1. Materials chemistry: two-dimensional (2D) materials, nanostructures, surface and interfacial chemistry, conducting polymers, metal-organic frameworks (MOFs);
2. Solar energy: dye-sensitized solar cells (DSSC), singlet fission, high-performance polymer materials, catalytic water splitting;
3. Theoretical actinide molecular science: chemistry of actinium, thorium, uranium, neptunium, plutonium, americium and the remainder of the actinide series, with applications ranging from fundamental discovery to environmental and medical applications (targeted radiation therapy);
4. Separations: nuclear waste, rare earth elements from waste streams using MOFs;
5. Environmental chemistry: aqueous/ surface chemistry of heavy metals such as mercury and actinides; thermodynamics of crude oil components;
6. Quantum-chemical method and code development: solvation models for molecules and extended structures, excited states, interfaces, benchmarking, high-throughput computing, complex systems. 

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