Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework

Danny E. P. Vanpoucke; Kurt Lejaeghere; Veronique Van Speybroeck; Michel Waroquier; An Ghysels

doi:10.1021/acs.jpcc.5b06809

Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework

Danny E. P. Vanpoucke, Kurt Lejaeghere, Veronique Van Speybroeck, Michel Waroquier, An Ghysels^*

^*Corresponding author for this work

Research output: Contribution to journal › Article › Academic › peer-review

Original language	English
Pages (from-to)	23752-23766
Number of pages	15
Journal	Journal of Physical Chemistry C
Volume	119
Issue number	41
DOIs	https://doi.org/10.1021/acs.jpcc.5b06809
Publication status	Published - 15 Oct 2015

Keywords

METAL-ORGANIC-FRAMEWORK
NORMAL-MODE ANALYSIS
STRUCTURAL TRANSITION
NEUTRON-SCATTERING
ADSORPTION
STATE
STRESS
MIL-53
CO2
THERMODYNAMICS

Access to Document

10.1021/acs.jpcc.5b06809

Cite this

Vanpoucke, D. E. P., Lejaeghere, K., Van Speybroeck, V., Waroquier, M., & Ghysels, A. (2015). Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes: The Challenge of the Flexible Nanoporous MIL-47(V) Framework. Journal of Physical Chemistry C, 119(41), 23752-23766. https://doi.org/10.1021/acs.jpcc.5b06809

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Mechanical Properties from Periodic Plane Wave Quantum Mechanical Codes : The Challenge of the Flexible Nanoporous MIL-47(V) Framework. / Vanpoucke, Danny E. P.; Lejaeghere, Kurt; Van Speybroeck, Veronique; Waroquier, Michel; Ghysels, An.

In: Journal of Physical Chemistry C, Vol. 119, No. 41, 15.10.2015, p. 23752-23766.

Research output: Contribution to journal › Article › Academic › peer-review

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AU - Waroquier, Michel

AU - Ghysels, An

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KW - STRUCTURAL TRANSITION

KW - NEUTRON-SCATTERING

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KW - STRESS

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KW - CO2

KW - THERMODYNAMICS

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