the Neugebauer Research Group

- Quantum Chemistry @ University of Münster -

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:

Subsystem Methods for Excited States and Linear-Response Properties:

• See how to use subsystem TDDFT for calculating solvent effects on optical rotation
• We have developed a subsystem CC2/ADC(2) approach for excited states and linear response
• Find details on subsystem-based GW/Bethe-Salpeter Equation here.

Theoretical Insight into Light-Driven Processes

• We investigated an energy-transfer enabled photocyclization using a privileged Al-salen catalyst [Collaboration with the Gilmour group]
• See how to achieve (supra-)molecular adaptation by couping of light and pH-responsiveness [Collaboration with Fernandez and Hansen groups]
• Read our article on Triplet excitation-energy transfer calculations with Subsystem TDDFT

Multi-Level Electron-Correlation Methods:

• Accuracy and limitations of the pair-selected multi-level DLPNO coupled cluster method
• Automatic atom mapping and improved orbital-pair selection for multi-level coupled cluster

The Subsystem Quantum Chemistry Program SERENITY:

• Read our tutorial on how to construct diabatic states for charge and energy transfer
• See the last update on SERENITY: The Subsystem Quantum Chemistry Program SERENITY
• Latest version on github: https://github.com/qcserenity/serenity  or on Zenodo

 

The Neugebauer Group supports the following research centers/initiatives:

 

• CMTC: Center for Multiscale Theory and Computation
• SFB 1459: Intelligent Matter
• IRTG 2678 Münster-Nagoya: Functional Pi-Systems
• InterKI: Interdisciplinary Teaching Programme on Machine Learning and Artificial Intelligence
• SoN: Center for Soft Nanoscience
• BACCARA: International Graduate School of Battery Chemistry
• IRTG 2027 Münster-Toronto: New Trends in Molecular Activation and Catalysis [terminated 06/2023]
• SFB 858: Synergistic Effects in Chemistry [terminated 06/2022]