Ab initio study of exchange coupling for the consistent understanding of the magnetic ordering at room temperature in V[TCNE] x

Broken symmetry DFT calculations of exchange coupling constants for manganese–porphyrin quasi-one-dimensional molecular magnets

article by Corneliu I Oprea et al published July 2012 in Theoretical Chemistry Accounts

Comparative computational IR, Raman and phosphorescence study of Ru- and Rh-based complexes

DFT study of structure–properties correlations in [MnTPP][TCNE] quasi-one-dimensional molecular magnets

New insights in the bonding regime and ligand field in Wernerian complexes. A density functional study