Analysis of the magnetic coupling in nitroxide organic biradicals

Antiferromagnetism or Delocalized Spin in a Cu3S2 Core?

(2010) Santiago Alvarez et al.   CHEMISTRY-A EUROPEAN JOURNAL

Multireference Ab Initio Calculations ofgtensors for Trinuclear Copper Clusters in Multicopper Oxidases

(2010) Steven Vancoillie et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Experimental and Theoretical EPR Study of Jahn−Teller-Active [HIPTN3N]MoL Complexes (L = N2, CO, NH3)

(2010) Rebecca L. McNaughton et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

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

Density functional estimations of Heisenberg exchange constants in oligonuclear magnetic compounds: Assessment of density functional theory versus ab initio

(2009) Samir Zein 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

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

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

MOLCAS 7: The Next Generation

(2009) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Magnetic Interactions in Phenyl-Bridged Nitroxide Diradicals: Conformational Effects by Multireference and Broken Symmetry DFT Approaches†

(2009) Vincenzo Barone et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Calculation of Exchange Coupling Constants of Transition Metal Complexes with DFT

(2009) Peter Comba et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Density functional theory for transition metals and transition metal chemistry

(2009) Christopher J. Cramer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling

(2008) Frank Neese   COORDINATION CHEMISTRY REVIEWS

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

(2008) Alessandro Bencini   INORGANICA CHIMICA ACTA

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

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

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

Nickel(II) Chain with Alternating End-On/End-to-End Single Azido Bridges:  A Combined Structural, Magnetic, and Theoretical Study

(2007) Marie-Laure Bonnet et al.   INORGANIC CHEMISTRY

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