the Neugebauer Research Group
- Quantum Chemistry @ WWU -
We develop and apply smart quantum chemical methods for selective and efficient calculations on chemical processes in complex environments like solvents, proteins, molecular crystals, or surfaces. We work on subsystem-based Density-Functional Theory and density-based (QM/QM) embedding for ground and excited electronic states, and develop these methods for molecular/spectroscopic properties.
The Subsystem Quantum Chemistry Program SERENITY:
- THE NEW SERENITY PAPER IS OUT: The Subsystem Quantum Chemistry Program SERENITY
- Latest version on github: https://github.com/qcserenity/serenity or on Zenodo
- Perspective on wavefunction-in-DFT embedding methods
Subsystem TDDFT and Beyond:
- Read our JPCL Perspective Article on sTDDFT
- We have implemented an "exact" version of subsystem TDDFT
- Find details on subsystem-based GW/Bethe-Salpeter Equation here.
Theoretical On-Surface Chemistry:
- We have theoretically studied azo-bond formations on metal surfaces and the on-surface chemistry of aryl triflates (Collaboration with the Studer and Fuchs groups)
- See our Nature Chemistry article on Si-Si bond formation on metal surfaces.
Methods for/Studies on Radicals and Radical Crystals:
- Find out why subsystem Density-Functional Theory is a reliable tool for spin-density based properties, and see how we this method helped us in an Investigation of the Spin-Density Asymmetry in Photosynthetic Reaction Center Models after initial charge separation.
- We established a a black-box implementation of the "first-principles bottom up" approach for predicting the cooperative, macroscopic magnetic behaviour of crystalline organic radicals.
- Find out here how to obtain magnetic exchange couplings from subsystem DFT.
The Neugebauer Group supports the following research centers/initiatives:
- CMTC: Center for Multiscale Theory and Computation
- SFB 1459: Intelligent Matter
- IRTG 2027 Münster-Toronto: New Trends in Molecular Activation and Catalysis
- IRTG 2678 Münster-Nagoya: Functional Pi-Systems
- InterKIWWU: Interdisciplinary Teaching Programme on Machine Learning and Artificial Intelligence
- SoN: Center for Soft Nanoscience
- BACCARA: International Graduate School of Battery Chemistry
- SFB 858: Synergistic Effects in Chemistry [terminated 06/2022]