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Abstract
Molecular dynamics simulations investigating the torsion of the BPDC linker in UiO-67 and IRMOF-10.
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Anharmonic Origin of Giant Thermal Displacements in the Metal-Organic Framework UiO-67
15 September 2017, Version 1
Working Paper
This content is a preprint and has not undergone peer review at the time of posting.
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Now Published
Anharmonic Origin of Giant Thermal Displacements in the Metal–Organic Framework UiO-67 [opens in a new tab]
Katrine L. Svane, Jessica K. Bristow, Aron Walsh journal article
The Journal of Physical Chemistry C , Volume 121, Issue 40
Online publication date: Sep 27, 2017
Version History
Sep 15, 2017 Version 1
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Funding
K. L. S. is funded by ERC programme grant no. 277757 and J. K. B. is funded by the EPSRC (grant no. EP/G03768X/1). The authors acknowledge computing support from the UK national supercomputing service (Archer), via membership of the UK Materials Chemistry Consortium which is funded by EPSRC (EP/L000202), and from the University of Bath computing services (Balena).
Author’s competing interest statement
No conflict of interest