Decoding the role of encapsulated ions in the electronic and magnetic properties of mixed-valence polyoxovanadate capsules {X@V22O54} (X = ClO4−, SCN−, VO2F2−): a combined theoretical approach

Notario-Estévez, Almudena; Kozłowski, Piotr (Corresponding author); Linnenberg, Oliver; de Graaf, Coen; López, Xavier (Corresponding author); Monakhov, Kirill Yu. (Corresponding author)

Cambridge : RSC Publ. (2018)
Journal Article

In: Physical chemistry, chemical physics : PCCP
Volume: 20
Issue: 26
Page(s)/Article-Nr.: 17847-17858