Theoretical Methods

A main aspect of RTA is to search supramolecular isomers for the most stable structure. Here theoretical methods to describe MOFs are needed. Because of the size of the systems and the number of structures to be searched Molecular Mechanics (MM) based methods are primarily used in this case.


MOF-FF [8] is an ab initio parameterized FF especially designed for the application on MOFs. It was developed by the CMC group and is used among others things for screening of isoreticular isomers in the reverse topological approach. Its parameterization is based on the bottom-up approach relying on the fit of geometric and curvature reference data of building blocks in redundant internal coordinates.
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