the Neugebauer Research Group
- Theoretical Chemistry @ WWU -
Research in the Neugebauer group concentrates on the development of smart methods in Quantum Chemistry, which enable selective and efficient calculations for chemistry in complex environments like solvents, proteins, or crystals. In particular, we work on Subsystem-Based Density-Functional Theory strategies and Density-Based Embedding for ground and excited electronic states as well as for molecular properties.
Some of Our Recent Research Directions:
Recently, we have published our open-source subsystem quantum chemistry code SERENITY, featuring a wide variety of embedding strategies.
One of our recent articles describes a black-box implementation of the so-called first-principles bottom up approach for predicting the cooperative, macroscopic magnetic behaviour of crystalline organic radicals.
In another recent work, we show how automatically generated force-fields and quantum-chemical EPR calculations for organic radicals can help improving experimental hyperfine coupling constants.