Fine-tuning the theoretically predicted structure of MIL-47(V) with the aid of powder X-ray diffraction

Thomas Bogaerts*, Louis Vanduyfhuys, Danny E. P. Vanpoucke, Jelle Wieme, Michel Waroquier, Pascal Van Der Voort, Veronique Van Speybroeck

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

Original languageEnglish
Pages (from-to)8612-8622
Number of pages11
JournalCrystengcomm
Volume17
Issue number45
DOIs
Publication statusPublished - 2015

Keywords

  • METAL-ORGANIC FRAMEWORKS
  • FORCE-FIELD
  • CRYSTAL-STRUCTURE
  • CO2 ADSORPTION
  • PRESSURE
  • APPROXIMATION
  • SIMULATIONS
  • DFT

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