A general forcefield for accurate phonon properties of metal-organic frameworks

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A general forcefield for accurate phonon properties of metal-organic frameworks

We report the development of a forcefield capable of reproducing accurate lattice dynamics of metal-organic frameworks. Phonon spectra, thermodynamic and mechanical properties, such as free energies, heat capacities and bulk moduli, are calculated using the quasi-harmonic approximation to account fo...

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Bibliographic Details
Main Authors:	Bristow, J., Skelton, J., Svane, K., Walsh, A., Gale, Julian
Format:	Journal Article
Published:	R S C Publications 2016
Online Access:	http://hdl.handle.net/20.500.11937/32614

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