O. Kahn, Molecular magnetism

. Wiley-online-library, , vol.25, 1994.

D. Gatteschi, R. Sessoli, and . Villain, J. Molecular Nanomagnets

, , 2006.

K. S. Pedersen, J. Bendix, and R. Clérac, Single-molecule magnet engineering: buildingblock approaches, Chem. Commun, vol.50, pp.4396-4415, 2014.
URL : https://hal.archives-ouvertes.fr/hal-00975830

S. Demir, I. Jeon, J. R. Long, and T. D. Harris, Radical ligand-containing single-molecule magnets, Coord. Chem. Rev, pp.149-176, 2015.

P. J. Hay, J. C. Thibeault, and R. Hoffmann, Orbital Interactions in Metal Dimer Complexes, J. Am. Chem. Soc, vol.97, pp.4884-4899, 1975.

L. Noodleman, Valence bond description of antiferromagnetic coupling in transition metal dimers, J. Chem. Phys, vol.74, pp.5737-5743, 1981.

R. Caballol, O. Castell, F. Illas, P. R. De, I. Moreira et al., Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling, J. Phys. Chem. A, vol.101, pp.7860-7866, 1997.

V. Barone, A. Di-matteo, F. Mele, P. R. De, I. Moreira et al., Through-bond and through-space effects in the magnetic properties of nitroxide biradicals by an integrated QM/MM approach including solvent effects, Chem. Phys. Lett, vol.302, pp.84-90, 1999.

E. Ruiz, C. De-graaf, P. Alemany, and S. Alvarez, Further Theoretical Evidence for the Exceptionally Strong Ferromagnetic Coupling in Oxo-Bridged Cu(II) Dinuclear Complexes, The Journal of Physical Chemistry A, vol.106, pp.4938-4941, 2002.

I. Ciofini and C. A. Daul, DFT calculations of molecular magnetic properties of coordination compounds, Coordination Chemistry Reviews, pp.187-209, 2003.

F. Illas, P. R. De, I. Moreira, J. M. Bofill, and M. Filatov, Extent and limitations of densityfunctional theory in describing magnetic systems, Phys. Rev. B, vol.70, p.132414, 2004.

I. D. Moreira and F. Illas, A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physics, Phys. Chem. Chem. Phys, vol.8, pp.1645-1659, 2006.

N. Queralt, D. Taratiel, C. De-graaf, R. Caballol, R. Cimiraglia et al., On the applicability of multireference second-order perturbation theory to study weak magnetic coupling in molecular complexes, Journal of Computational Chemistry, vol.29, pp.994-1003, 2008.

S. Vancoillie, L. Rulisek, F. Neese, and K. Pierloot, Theoretical Description of the Structure and Magnetic Properties of Nitroxide-Cu(II)-Nitroxide Spin Triads by Means of Multiconfigurational Ab Initio Calculations, J. Phys. Chem. A, vol.113, p.19413285, 2009.

F. Neese, Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling, Coord. Chem. Rev, vol.253, pp.526-563, 2009.

J. J. Phillips and J. E. Peralta, Magnetic Exchange Couplings from Semilocal Functionals Evaluated Nonself-Consistently on Hybrid Densities: Insights on Relative Importance of Exchange, Correlation, and Delocalization, J. Chem. Theory Comput, vol.8, pp.3147-3158, 2012.

J. P. Malrieu, R. Caballol, C. J. Calzado, C. De-graaf, and N. Guihéry, Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians, Chem. Rev, vol.114, pp.429-492, 2014.
URL : https://hal.archives-ouvertes.fr/hal-00907025

C. Graaf and R. Broer, Magnetic Interactions in Molecules and Solids (Theoretical Chemistry and Computational Modelling); Theoretical Chemistry and Computational Modelling, 2015.

J. Malrieu and G. Trinquier, Communication: Proper use of broken-symmetry calculations in antiferromagnetic polyradicals, J. Chem. Phys, 2016.
URL : https://hal.archives-ouvertes.fr/hal-01334696

M. Roemelt, V. Krewald, and D. A. Pantazis, Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex, J. Chem. Theory Comput, vol.14, pp.166-179, 2017.

T. Terencio, R. Bastardis, N. Suaud, D. Maynau, J. Bonvoisin et al., Physical analysis of the through-ligand long-distance magnetic coupling: spin-polarization versus Anderson mechanism, Phys. Chem. Chem. Phys, vol.13, 2011.
URL : https://hal.archives-ouvertes.fr/hal-00864023

S. Sinnecker, F. Neese, L. Noodleman, and W. Lubitz, Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory: Application to a MnIII/MnIV Model Compound, J. Am. Chem. Soc, vol.126, pp.2613-2622, 2004.

E. Coulaud, N. Guihéry, J. Malrieu, D. Hagebaum-reignier, D. Siri et al., Analysis of the physical contributions to magnetic couplings in broken symmetry density functional theory approach, J. Chem. Phys, vol.137, p.114106, 2012.
URL : https://hal.archives-ouvertes.fr/hal-00864802

E. Coulaud, J. Malrieu, N. Guihéry, and N. Ferré, Additive Decomposition of the Physical Components of the Magnetic Coupling from Broken Symmetry Density Functional Theory Calculations, J. Chem. Theory Comput, vol.9, pp.3429-3436, 2013.
URL : https://hal.archives-ouvertes.fr/hal-00864924

N. Ferré, N. Guihéry, and J. Malrieu, Spin decontamination of broken-symmetry density functional theory calculations: deeper insight and new formulations, Phys. Chem

, Chem. Phys, vol.17, pp.14375-14382, 2015.

L. Guennic, B. Ferré, and N. , Analysis of the Magnetic Exchange Interaction in HalideBridged Cu(II) Binuclear Complexes: Deciphering the Paths, Curr. Inorg. Chem, vol.3, pp.235-241, 2014.
URL : https://hal.archives-ouvertes.fr/hal-01088725

F. Neese, The ORCA program system, WIREs Comput. Mol. Sci, vol.2, pp.73-78, 2011.
DOI : 10.1002/wcms.81

C. López, R. Costa, F. Illas, C. De-graaf, M. M. Turnbull et al., Molins, E. Magneto-structural correlations in binuclear copper(ii) compounds bridged by a ferrocenecarboxylato

, Dalton Trans, 2005.

I. D. Moreira, R. Costa, M. Filatov, and F. Illas, Ensemble-Referenced Kohn-Sham versus Broken Symmetry Approaches in Density Functional Theory: Magnetic Coupling in Cu Binuclear Complexes, J. Chem. Theory Comput, vol.3, pp.764-774, 2007.

R. Valero, R. Costa, P. R. De, I. Moreira, D. G. Truhlar et al., Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules, J. Chem. Phys, vol.128, p.114103, 2008.

P. Rivero, P. R. De, I. Moreira, F. Illas, and G. E. Scuseria, Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular Systems, J. Chem. Phys, vol.129, p.184110, 2008.

R. Valero, F. Illas, and D. G. Truhlar, Magnetic Coupling in Transition-Metal Binuclear Complexes by Spin-Flip Time-Dependent Density Functional Theory, J. Chem. Theory Comput, vol.7, pp.3523-3531, 2011.

H. R. Zhekova, M. Seth, and T. Ziegler, Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory, J. Chem. Phys, 2011.

Y. Zhang and H. Jiang, Intra-and Interatomic Spin Interactions by the Density Functional Theory plus U Approach: A Critical Assessment, J. Chem. Theory Comput, vol.7, pp.2795-2803, 2011.

N. Orms and A. I. Krylov, Singlet-triplet energy gaps and the degree of diradical character in binuclear copper molecular magnets characterized by spin-flip density functional theory, Phys. Chem. Chem. Phys, 2018.

R. Costa, D. Reta, P. R. De, I. Moreira, and F. Illas, Post-B3LYP Functionals Do Not Improve the Description of Magnetic Coupling in Cu(II) Dinuclear Complexes, J. Phys

. Chem, , vol.122, pp.3423-3432, 2018.

J. Pipek and P. G. Mezey, A fast intrinsic localization procedure applicable for ab initio and semiempirical linear combination of atomic orbital wave functions, J. Chem. Phys, vol.90, pp.4916-4926, 1989.

J. M. Foster and S. F. Boys, Canonical Configuration Interaction Procedure, Rev. Mod. Phys, p.300, 1960.

X. Assfeld and J. Rivail, Quantum chemical computations on parts of large molecules: the ab initio local self consistent field method, Chem. Phys. Lett, vol.263, pp.100-106, 1996.

G. David, N. Guihéry, and N. Ferré, What Are the Physical Contents of Hubbard and Heisenberg Hamiltonian Interactions Extracted from Broken Symmetry DFT Calculations in Magnetic Compounds?, J. Chem. Theory Comput, vol.13, pp.6253-6265, 2017.
URL : https://hal.archives-ouvertes.fr/hal-01684116

E. Ruiz, P. Alemany, S. Alvarez, and J. Cano, Toward the Prediction of Magnetic Coupling in Molecular Systems: Hydroxo-and Alkoxo-Bridged Cu(II) Binuclear Complexes, J. Am. Chem. Soc, vol.119, pp.1297-1303, 1997.