Can DFT calculations help the molecular designer to construct molecule based magnetic materials?
Artikel i vetenskaplig tidskrift, 2005
hexacyanobutadienide
polarized-neutron-diffraction
exchange
polarization
quantum chemistry
triplet
compound
theoretical spin-density
chain
complex
magnetic interactions
spin
ground-state
maps
nitronyl nitroxide
DFT
phosphaverdazyl radicals
spin density
Författare
Lars Öhrström
Chalmers, Kemi- och bioteknik
Publicerad i
Comptes Rendus Chimie
Vol. 8 Nummer/häfte 9-10 s. 1374-1385
Kategorisering
Ämneskategorier (SSIF 2011)
Kemi
Identifikatorer
DOI
10.1016/j.crci.2004.11.044