期刊
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
卷 250, 期 6, 页码 1128-1141出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/pssb.201248460
关键词
force-field; genetic algorithm; metal-organic frameworks; parametrization
资金
- Deutsche Forschungsgemeinschaft (DFG) at the Ruhr-University Bochum [Sonderforschungsbereich SFB-558, SPP-1362]
- [SFB-558]
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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