Remarks on the proper use of the broken symmetry approach to magnetic coupling R Caballol, O Castell, F Illas, I de PR Moreira, JP Malrieu The Journal of Physical Chemistry A 101 (42), 7860-7866, 1997 | 460 | 1997 |

Effect of Fock exchange on the electronic structure and magnetic coupling in NiO I de PR Moreira, F Illas, RL Martin Physical Review B 65 (15), 155102, 2002 | 418 | 2002 |

Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches F Illas, IPR Moreira, C De Graaf, V Barone Theoretical Chemistry Accounts 104, 265-272, 2000 | 311 | 2000 |

Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules R Valero, R Costa, I de PR Moreira, DG Truhlar, F Illas The Journal of chemical physics 128 (11), 114103, 2008 | 217 | 2008 |

A unified view of the theoretical description of magnetic coupling in molecular chemistry and solid state physics I de PR Moreira, F Illas Physical Chemistry Chemical Physics 8 (14), 1645-1659, 2006 | 211 | 2006 |

Accurate Prediction of Large Antiferromagnetic Interactions in High- ( ) Superconductor Parent Compounds D Muñoz, F Illas, I de PR Moreira Physical Review Letters 84 (7), 1579, 2000 | 143 | 2000 |

Multiconfigurational perturbation theory: An efficient tool to predict magnetic coupling parameters in biradicals, molecular complexes, and ionic insulators C de Graaf, C Sousa, I de PR Moreira, F Illas The Journal of Physical Chemistry A 105 (50), 11371-11378, 2001 | 129 | 2001 |

Extent and limitations of density-functional theory in describing magnetic systems F Illas, I de PR Moreira, JM Bofill, M Filatov Physical Review B 70 (13), 132414, 2004 | 123 | 2004 |

Approaching nanoscale oxides: models and theoretical methods ST Bromley, I de PR Moreira, KM Neyman, F Illas Chemical Society Reviews 38 (9), 2657-2670, 2009 | 115 | 2009 |

Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error”[J. Chem. Phys. 123, 164110 (2005)] C Adamo, V Barone, A Bencini, R Broer, M Filatov, NM Harrison, F Illas, ... The Journal of chemical physics 124 (10), 107101, 2006 | 105 | 2006 |

Electronic and magnetic structure of bulk cobalt: The , , and -phases from density functional theory calculations VA de la Peña O’Shea, IPR Moreira, A Roldan, F Illas The Journal of Chemical Physics 133 (2), 024701, 2010 | 104 | 2010 |

Local character of magnetic coupling in ionic solids I de PR Moreira, F Illas, CJ Calzado, JF Sanz, JP Malrieu, NB Amor, ... Physical Review B 59 (10), R6593, 1999 | 100 | 1999 |

Restricted ensemble-referenced Kohn− Sham versus broken symmetry approaches in density functional theory: magnetic coupling in cu binuclear complexes IPR Moreira, R Costa, M Filatov, F Illas Journal of Chemical Theory and Computation 3 (3), 764-774, 2007 | 89 | 2007 |

Spin symmetry requirements in density functional theory: the proper way to predict magnetic coupling constants in molecules and solids F Illas, IPR Moreira, JM Bofill, M Filatov Theoretical Chemistry Accounts 116, 587-597, 2006 | 84 | 2006 |

Reliability of range-separated hybrid functionals for describing magnetic coupling in molecular systems P Rivero, IPR Moreira, F Illas, GE Scuseria The Journal of chemical physics 129 (18), 184110, 2008 | 82 | 2008 |

Magnetic structure of From *ab initio* calculations to macroscopic simulationsC de Graaf, I de PR Moreira, F Illas, Ò Iglesias, A Labarta Physical Review B 66 (1), 014448, 2002 | 73 | 2002 |

Electronic Structure and Magnetic Properties of CuFeS_{2}S Conejeros, P Alemany, M Llunell, IPR Moreira, V Sánchez, J Llanos Inorganic chemistry 54 (10), 4840-4849, 2015 | 70 | 2015 |

Ab initio theoretical comparative study of magnetic coupling in sand s I de PR Moreira, F Illas Physical Review B 55 (7), 4129, 1997 | 67 | 1997 |

Derivation of spin Hamiltonians from the exact Hamiltonian: Application to systems with two unpaired electrons per magnetic site I de PR Moreira, N Suaud, N Guihéry, JP Malrieu, R Caballol, JM Bofill, ... Physical Review B 66 (13), 134430, 2002 | 66 | 2002 |

The Triplet–Singlet Gap in the *m*-Xylylene Radical: A Not So Simple OneD Reta Mañeru, AK Pal, IPR Moreira, SN Datta, F Illas Journal of Chemical Theory and Computation 10 (1), 335-345, 2014 | 64 | 2014 |