Molecular modeling of the behavior of contaminants in the environment
This research focus investigates the molecular interactions of contaminants with reactive soil surfaces. Reactive surfaces are modeled at the atomic and molecular level and their interaction with agrochemicals and other contaminants is investigated using computational chemistry. For this, very precise and computationally demanding quantum chemical methods are used, as well as classical molecular mechanics (force-field) methods for the investigation of larger systems, as is necessary for soil science questions.
Contact: Martin H. Gerzabek and Daniel Tunega