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MOF-FF – A flexible first-principles derived force field for metal-organic frameworks

Authors

  • Sareeya Bureekaew,

    1. Lehrstuhl für Anorganische Chemie 2, Computational Materials Chemistry Group, Ruhr-Universität Bochum, Universitätsstr. 150, 44780 Bochum, Germany
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  • Saeed Amirjalayer,

    1. Lehrstuhl für Anorganische Chemie 2, Computational Materials Chemistry Group, Ruhr-Universität Bochum, Universitätsstr. 150, 44780 Bochum, Germany
    2. van't Hoff Institute for Molecular Sciences, University of Amsterdam, Science Park 904, 1098 XH Amsterdam, The Netherlands
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  • Maxim Tafipolsky,

    1. Lehrstuhl für Anorganische Chemie 2, Computational Materials Chemistry Group, Ruhr-Universität Bochum, Universitätsstr. 150, 44780 Bochum, Germany
    2. Institut für Physikalische und Theoretische Chemie, Universität Würzburg, Am Hubland, 97074 Würzburg, Germany
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  • Christian Spickermann,

    1. Lehrstuhl für Anorganische Chemie 2, Computational Materials Chemistry Group, Ruhr-Universität Bochum, Universitätsstr. 150, 44780 Bochum, Germany
    2. R&D Electronics, Atotech Deutschland GmbH, Erasmusstraße 20, 10553 Berlin, Germany
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  • Tapta Kanchan Roy,

    1. Lehrstuhl für Anorganische Chemie 2, Computational Materials Chemistry Group, Ruhr-Universität Bochum, Universitätsstr. 150, 44780 Bochum, Germany
    2. Institute of Chemistry, The Hebrew University of Jerusalem, 91904 Jerusalem, Israel
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  • Rochus Schmid

    Corresponding author
    1. Lehrstuhl für Anorganische Chemie 2, Computational Materials Chemistry Group, Ruhr-Universität Bochum, Universitätsstr. 150, 44780 Bochum, Germany
    • Phone: +49 234 3224166, Fax: +49 234 3214174
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Abstract

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.

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Formate models of currently covered inorganic building blocks.

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