Reply to 'comment on "extending hirshfeld-I to bulk and periodic materials"'

Danny E. P. Vanpoucke*, Isabel Van Driessche, Patrick Bultinck

*Corresponding author for this work

Research output: Contribution to journalComment/Letter to the editorAcademicpeer-review

Original languageEnglish
Pages (from-to)422-427
Number of pages6
JournalJournal of Computational Chemistry
Volume34
Issue number5
DOIs
Publication statusPublished - 15 Feb 2013

Keywords

  • Hirshfeld-I
  • atoms in molecules
  • density functional theory
  • atomic charges
  • NaF
  • SrTiO3
  • MgO
  • La2Ce2O7
  • ELECTRONEGATIVITY EQUALIZATION METHOD
  • ATOMIC CHARGE-DENSITIES
  • NONPERIODIC MATERIALS
  • X-RAY
  • MGO
  • MOLECULE
  • MODELS
  • BADER
  • BAO
  • CAO

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