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Quantum tunneling of atoms and reaction rates.
Astrochemistry.
Investigation of enzymatic reaction mechanisms (e.g., salicylate dioxygenase, PHM, monoamine oxidase, nitrogenase, ...).
QM/MM Simulations (combination of quantum mechanical calculations (QM) and classical force fields (MM)). Co-developer of the program package ChemShell.
Estimation of the free energy (development of the method Umbrella Integration).
Geometry optimization and transition-state-search in large systems (development of the program library DL-FIND).
Astrochemistry.
Investigation of enzymatic reaction mechanisms (e.g., salicylate dioxygenase, PHM, monoamine oxidase, nitrogenase, ...).
QM/MM Simulations (combination of quantum mechanical calculations (QM) and classical force fields (MM)). Co-developer of the program package ChemShell.
Estimation of the free energy (development of the method Umbrella Integration).
Geometry optimization and transition-state-search in large systems (development of the program library DL-FIND).
研究兴趣
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