Accurate yet feasible post-Hartree–Fock computation of magnetic interactions in large biradicals through a combined variational/perturbative approach: Setup and validation

Magnetic coupling in bis-nitronylnitroxide radicals: The role of aromatic bridges

(2009) Vincenzo Barone et al.   JOURNAL OF CHEMICAL PHYSICS

Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited

(2009) Carmen J. Calzado et al.   JOURNAL OF CHEMICAL PHYSICS

Modified virtual orbitals for CI calculations of energy splitting in organic diradicals

(2009) Vincenzo Barone et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Some considerations on the proper use of computational tools in transition metal chemistry

(2008) Alessandro Bencini   INORGANICA CHIMICA ACTA

Isotropic non-Heisenberg terms in the magnetic coupling of transition metal complexes

(2008) Roland Bastardis et al.   JOURNAL OF CHEMICAL PHYSICS

Toward an effective yet reliable many-body computation of magnetic couplings in bisnitronyl nitroxide biradicals

(2008) Vincenzo Barone et al.   JOURNAL OF CHEMICAL PHYSICS

A Few Comments on the Application of Density Functional Theory to the Calculation of the Magnetic Structure of Oligo-Nuclear Transition Metal Clusters

(2008) Alessandro Bencini et al.   Journal of Chemical Theory and Computation

Inspection of the Duality of a Verdazyl-Based Radical in Transition Metal Complexes: A π* Donor Ligand and a Magnetic Partner

(2008) Jean-Baptiste Rota et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes

(2007) Núria Queralt et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY