Recent developments and challenges in chemical simulations

The rapid development of statistical chemical simulation methods and its dependence on computational capabilities and performance is outlined, up to the successful combination of classical mechanics and quantum mechanics achieved in the past 15 years, which has given these simulations a level of accuracy comparable to the most advanced experimental techniques. The use of simulation 'data mining' as a universal instrument for obtaining thermodynamic, kinetic and spectroscopic data is described and examplified with a number of applications of the mixed quantum mechanical/molecular mechanical molecular dynamics method. Ions in solution are used as example for the description of methodical achievements but also potential error sources. These studies also demonstrate, where and why experimental techniques could fail in the determination of structures of solvates, and that the inherent limits of experimental measurabilty can be surpassed by accurate simulation techniques, e.g. in the analysis of multiple species forming solutions or in picosecond reaction dynamics. The challenges of further methodical development and the prospective utilisation of further increasing computational power in chemical simulations are addressed.