On flexible force fields for metal–organic frameworks: Recent developments and future prospects

@inproceedings{Heinen2018OnFF,
  title={On flexible force fields for metal–organic frameworks: Recent developments and future prospects},
  author={Jurn Heinen and David Dubbeldam},
  booktitle={Wiley interdisciplinary reviews. Computational molecular science},
  year={2018}
}
Classical force field simulations can be used to study structural, diffusion, and adsorption properties of metal-organic frameworks (MOFs). To account for the dynamic behavior of the material, parameterization schemes have been developed to derive force constants and the associated reference values by fitting on ab initio energies, vibrational frequencies, and elastic constants. Here, we review recent developments in flexible force field models for MOFs. Existing flexible force field models are… CONTINUE READING
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