Stefan Grimme
Prof. Dr. Stefan Grimme
  • Mulliken Center for Theoretical Chemistry
  • Faculty of Mathematics and Natural Sciences
Research topics
  • Quantum chemistry
  • Density functional theory
  • Thermochemistry
  • Theoretical spectroscopy
The group has a strong expertise in Quantum Chemistry (QC) and related topics in theoretical chemistry. QC methods for large systems are developed and applied to a variety of chemical problems. Both, the computationally demanding methods of wave function theory as well as dispersion corrected density functionals (DFT-D4) are in the focus. For the treatment of very large systems and their dynamics or for the investigation of flexible systems in condensed phase we develop tight-binding MO methods (GFN-xTB) and force fields (GFN-FF) coupled with special search algorithms (CREST) and automated workflows (CENSO). All methods are constructed in a way that the main elements (H-Rn) are covered, chemical bonds can be broken or formed and all chemically relevant interactions are correctly described.
Selected publications

Grimme S, Bohle F, Hansen A, Pracht P, Spicher S, Stahn M (2021) Efficient Quantum Chemical Calculation of Structure Ensembles and Free Energies for Nonrigid Molecules. J Phys Chem A 125(19):4039-4054.

Caldeweyher E, Ehlert S, Hansen A, Neugebauer H, Spicher S, Bannwarth C, Grimme S (2019) A generally applicable atomic-charge dependent London dispersion correction. J Chem Phys 150(15):154122.

Bannwarth C, Ehlert S, Grimme S (2019) GFN2-xTB-An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions. J Chem Theory Comput 15(3):1652-1671.

Stefan Grimme
Prof. Dr. Stefan Grimme
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