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.

Recent Research:

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]