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.

We have also refined fragmentation methods for the calculation of protein electron densities and excited states of protein-pigment complexes.

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.

Our Research Alliances:

CMTC: Center for Multiscale Theory and Computation

SFB 858: Synergistic Effects in Chemistry

IRTG 2027 Münster-Toronto: New Trends in Molecular Activation and Catalysis

SoN: Center for Soft Nanoscience