Hydrogen bonding Born-Oppenheimer molecular

In general, molecular dynamics simulations, in the framework of the Born-Oppenheimer or Car-Parrinello approximation, are of great importance for the understanding of materials dedicated to proton transport. Especially for materials, where interactions are dominated by covalent or hydrogen bonds, ab initio molecular dynamics provide a proper description. The results obtained by such methods give details at the atomic level, which are not accessible by experimental investigations. Nevertheless, the choice of the model system has to be done in a very careful way in order to consider the manifold possibilities of structures and mechanisms. 

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