Research
1) Hybrid Quantum Mechanical/Molecular Mechanical Molecular Dynamics
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The hybrid QM/MM approach of the department initially used solely for investigations of single ion hydration has been successfully extended to the treatment of coordination complexes, aqueous proton transfer, biomolecular systems and solid-state interfaces. Typical examples of treated systems are:
The development and implementation of improved QM/MM formulations represents an important focus of the research activities of the group in addition to the broad application of the methodology.
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2) Vibrational Spectroscopy via grid-based approaches
Grid-based solutions have been widely used to study quantum phenomena such as the vibrational motion of molecular systems. Especially in case of the increasingly important field of near-infrared (NIR) spectroscopy grid-based appraoches provide a substantial increase in accuracy over standard methods such as the harmonic approximation. The extension to higher dimensions (2D, 3D) also provides access to explicitly investigate the influence of mode-mode coupling on quantum mechanical level. In addition to the application method development is another important aspect of this project as for example:
Special focus is given on the influence of different modes of binding (hydrogen vs covalent bonds, halogen bonding, etc.) and their influence on the coupling characteristics between individual vibrational modes. |
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