Assistant Professor, Theoretical & Computational Chemistry
Welcome to the Computational Chemistry Lab
Our aim is to understand and predict structure formation and reactivity in chemistry. Therefore, we develop multi-level computational protocols using methodologies from Molecular Dynamics to (ab initio) quantum chemistry.
Our main focus is the prediction of reactivity and selectivity in catalysis and in complex molecular systems.
- 47+ Publications
- March 2022
Most Recent
2 days ago
Thank you for featuring our paper @Molecules_MDPI #compchem with @_Miguel_Steiner @SchauperlM https://t.co/gKTKZLPh7I 
Thank you for featuring our paper @Molecules_MDPI #compchem with @_Miguel_Steiner @SchauperlM https://t.co/gKTKZLPh7I
Molecules MDPI @Molecules_MDPI
#HighlyCitedPaper #HighlyAccessedPaper
Quantum Chemical Microsolvation by Automated Water Placement
By Maren Podewitz, et al.
👉 https://t.co/AqYAATvDM8
#solvation
#DFT
#moleculardynamics
#solvationtheory https://t.co/Xld0sWiccn
#HighlyCitedPaper #HighlyAccessedPaper
Quantum Chemical Microsolvation by Automated Water Placement
By Maren Podewitz, et al.
👉 https://t.co/AqYAATvDM8
#solvation
#DFT
#moleculardynamics
#solvationtheory https://t.co/Xld0sWiccn
Overview
Research
We develop multi-scale modelling protocols to solve chemical problems. A focus is on the elucidation of reaction mechanims and reactivity in (transition-metal) catalysis and in complex systems.
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