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...
| Main Authors: | , , , , |
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| Format: | Journal Article |
| Published: |
R S C Publications
2016
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| Online Access: | http://hdl.handle.net/20.500.11937/32614 |