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 journalArticleAcademicpeer-review

Original languageEnglish
Pages (from-to)23752-23766
Number of pages15
JournalJournal of Physical Chemistry C
Volume119
Issue number41
DOIs
Publication statusPublished - 15 Oct 2015

Keywords

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

Cite this