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 further develop these methods for molecular/spectroscopic properties.

Recent Research:

SERENITY: A Subsystem Quantum Chemistry Program:

• Latest version on github: https://github.com/qcserenity/serenity
• Latest version of SERENITY on Zenodo
• Original program description: SERENITY: A Subsystem Quantum Chemistry Program, J. Comput. Chem. 39 (2018), 788-798.
• 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 by means of projection-based embedding.
• Find details on subsystem-based GW/Bethe-Salpeter Equation here.

Theoretical On-Surface Chemistry:

• In collaboration with the Studer and Fuchs groups at University of Münster, we have theoretically studied azo-bond formations on metal surfaces and the on-surface chemistry of aryl triflates.
• See our Nature Chemistry article on Si-Si bond formation on metal surfaces.

Methods for/Studies on Radicals and Radical Crystals:

• We use Density Embedding as a Quasi-Diabatization Tool for Spin-Density Calculations, and have applied this method for 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 so-called 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
• SFB 858: Synergistic Effects in Chemistry
• IRTG 2027 Münster-Toronto: New Trends in Molecular Activation and Catalysis
• IRTG 2678 Münster-Nagoya: Functional Pi-Systems
• SoN: Center for Soft Nanoscience
• BACCARA: International Graduate School of Battery Chemistry