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Anharmonic Origin of Giant Thermal Displacements in the Metal-Organic Framework UiO-67

preprint
submitted on 13.09.2017, 12:51 and posted on 15.09.2017, 21:00 by Katrine Svane, Jessica Bristow, Aron Walsh
Molecular dynamics simulations investigating the torsion of the BPDC linker in UiO-67 and IRMOF-10.

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).

History

Topic

  • Hybrid Organic-Inorganic Materials

Email Address of Submitting Author

k.l.svane@bath.ac.uk

Institution

University of Bath

Country

United Kingdom

ORCID For Submitting Author

0000-0003-1701-3476

Declaration of Conflict of Interest

No conflict of interest

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in The Journal of Physical Chemistry C

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