In this contribution the development, definition and selected applications of a new force field (FF) for metal‐organic frameworks MOF‐FF is presented. MOF‐FF is fully flexible and is parameterized in a systematic and consistent fashion from first principles reference data. It can be used for a variety of different MOF‐families and in particular – due to the reparametrization of a variety of organic linkers – also to explore isoreticular series of systems. The history of the development, leading to the final definition of MOF‐FF is reviewed along with the application of the previous incarnations of the FF. In addition, the parametrization approach is explained in a tutorial fashion. The currently parametrized set of inorganic building blocks is constantly extended. Formate models of currently covered inorganic building blocks.

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A new valence force field has been developed and validated for a particular class of coordination polymers known as nanoporous metal-organic frameworks (MOFs), introduced recently by the group of Yaghi. The experimental, structural, and spectroscopic data in combination with density functional theory calculations on several model systems were used to parametrize the bonded terms of the force field, which explicitly treats the metal-oxygen interactions as partially covalent as well as distinguishes different types of oxygens in the framework. Both the experimental crystal structure of MOF-5 and vibrational infrared spectrum are reproduced reasonably well. The proposed force field is believed to be useful in atomistic simulations of adsorption/diffusion of guest molecules inside the flexible pores of this important class of MOF materials.

The highly porous coordination polymer [Zn 4 O(bdc) 3 ] (bdc = benzene-1,4-dicarboxylate; MOF-5 or IRMOF-1) was loaded with typical MOCVD precursor molecules 1-10 for metals such as Fe, Pt, Pd, Au, Cu, Zn, Sn. Exposure of [Zn 4 O(bdc) 3 ] to the vapour of the volatile organometallic compounds, e.g. ferrocene (3), resulted in the formation of inclusion compounds of the type [L n M]