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.
Our main research areas are:
Subsystem DFT and Density-based Embedding
Subsystem DFT describes the electronic structure of large chemical systems based on the electron density of the constituting subsystems. We work on several aspects of subsystem DFT and related embedding methods for applications to (bio-)chemical systems. We have recently published a major review article on this field and a feature article on wavefunction-in-DFT embedding. Our developments in this field include methods for embedding high-accuracy wavefunctions of Quantum Monte Carlo or Density-Matrix Renormalization Group-type in an environment described by DFT.
First-Principles Electronic-Structure Calculations for Protein Complexes
We have recently refined fragmentation methods for the calculation of protein electron densities and excited states of protein-pigment complexes such as the Fenna-Matthews-Olson (FMO) complex. We have also developed an efficient continuum solvation model suited for such fragment-based protein calculations, and provided a benchmark of calculated protein electron densities for proteins.
Predicting Magnetic Properties
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 relation to this work, we are also interested in accurate predictions of spin densities and EPR parameters.
Selective Theoretical Spectroscopy
A standard approach to Theoretical Spectroscopy is to calculate spectroscopic signals from all parts of a molecule. This is tedious and often unnecessary for large chemical systems. Take vibrational spectroscopy as an example: Only a few vibrations may be visible in an infrared or Raman spectrum. Mode-tracking techniques are of great help to focus the calculations on the relevant spectroscopic features. We have developed related methods for electronic spectroscopy and for the vibronic structure of absorption spectra.
Our group is involved in several major research projects and collaborative scientific networks:
Center for Multiscale Theory and Computation
Together with several other groups in Münster, we have founded the Center for Multiscale Theory and Computation (CMTC). The CMTC forms a platform for theory and simulation in molecular and condensed-phase research as well as material and life sciences.
Synergetic Effects in Chemistry: Collaborative Research Center SFB 858
We are part of SFB 858 "Synergetic Effects in Chemistry - From Additivity Towards Cooperativity", where we work on diverse aspects ranging from molecular reaction energetics via spectroscopic and magnetic properties to surface chemistry.
New Trends in Molecular Activation and Catalysis: IRTG 2027 Münster-Toronto
Our group takes part in the International Research Training Group Münster-Toronto, developing and applying Quantum Chemical methods for understanding molecular activation and catalysis.
Center for Soft Nanoscience (SoN)
We are associated with the Center for Soft Nanoscience in Münster.
Former Activities of the Group Include:
VIDI project "Quantum Pathways to Photosynthesis"
This research project was devoted to first-principles investigations of photosynthetic systems, based on a subsystem time-dependent density functional theory developed in our group. This research was funded through a VIDI grant of the Netherlands Organization for Scientific Research (NWO).
Computational Spectroscopy: COST action CODECS
Our group has participated in a European effort to further develop theoretical spectroscopy tools for molecular systems within COST action CODECS.