Georg Schreckenbach

My research interests are in the areas of theoretical and computational chemistry. Most often we apply 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. Fundamental understanding beyond mere calculations is crucial. 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, etc.; 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. Environmental chemistry: aqueous/ surface chemistry of heavy metals such as mercury and actinides; thermodynamics of crude oil components; 5. 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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