ABSTRACT
The predictive power of modem ab initio QM/MM molecular dynamics simulation techniques and the present limits will be demonstrated by a variety of examples dealing with the microscopic structure and ultrafast dynamics of ions in pure and mixed liquids and ligand exchange processes at these ions. The results show that several properties of such systems which are hardly accessible through any experimental technique can be evaluated by the use of simulation techniques, where at least the “chemically important” subsystem is fully treated by ab initio quantum mechanics.
