Research at Theoretical Chemistry and Biology

Driven by collaborations with experimental research, we perform development of theory and modeling, program implementations for high-performance computing (HPC), and (not least) numerical simulations on supercomputers. The overall goal is to contribute a microscopic understanding of molecular and electronic processes (often dynamic and induced by interactions with light) and to achieve a rational design of molecular systems used as biomarkers, catalysts, and materials.

We cover a broad spectrum of activities in theoretical chemistry, physical chemistry, and biochemistry. A coarse grained view of our projects is provided in the chart below, with a core divided into the areas of software , energy , and light .