F√∂rderkennzeichen: DFG SPP 1315
The behaviour of organic compounds on the microscale is distinctly influenced by interactions of these compounds on the nanoscale. Theoretical chemical methods can contribute to elucidating basic processes involved.
a) Selection, improvement and development of simulation approaches.
b) Development of more realistic theoretical models for simulations of interactions
c) Prediction of thermodynamic and spectroscopic quantities and adsorption isotherms
d) Evaluation and linking of theoretical outcomes of the modelling to experimental results
e) The final objective is to develop new tools based on theoretical methods for a quick first assessment of the potential behaviour of new compounds in soil interfaces