Chemical properties, 40,41 illus

Using the methods of semi-empirical quantum chemistry can be as instructive as it can be, quite frequently, illusive, when it is disconnected from the real dynamics and the global properties of the interface. The development of theoretical interfacial electrochemistry in the near future will proceed in the direction of a combination of ab initio quantum chemical methods and MD. Progress and obstacles in this direction were recently reviewed (320). MD of the solution part of the interface, based on empirical atom-atom interaction potentials, is often of great help for the verification of global models, rather than direct comparison with experiments. One obvious benefit... 

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