| 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 | 487 | 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 | 442 | 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 | 322 | 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), 2008 | 261 | 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 | 232 | 2006 |
| 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 | 133 | 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—Condensed Matter and Materials Physics 70 (13), 132414, 2004 | 130 | 2004 |
| 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 | 130 | 2000 |
| 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 | 122* | 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), 2006 | 112 | 2006 |
| Ab initio theoretical comparative study of magnetic coupling in sand s I de PR Moreira, F Illas Physical Review B 55 (7), 4129, 1997 | 111 | 1997 |
| Electronic and magnetic structure of bulk cobalt: The α, β, and ɛ-phases from density functional theory calculations VA de la Pena O'Shea, IPR Moreira, A Roldan, F Illas Journal of Chemical Physics 133 (2), 024701-024701, 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 | 102 | 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 | 96 | 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 | 93 | 2006 |
| Effective t-J model Hamiltonian parameters of monolayered cuprate superconductors from ab initio electronic structure calculations D Munoz, I de PR Moreira, F Illas Physical Review B 65 (22), 224521, 2002 | 90 | 2002 |
| Electronic Structure and Magnetic Properties of CuFeS2 S Conejeros, P Alemany, M Llunell, IPR Moreira, V Sánchez, J Llanos Inorganic chemistry 54 (10), 4840-4849, 2015 | 87 | 2015 |
| 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), 2008 | 85 | 2008 |
| Nature of holes, oxidation states, and hypervalency in covellite (CuS) S Conejeros, IPR Moreira, P Alemany, E Canadell Inorganic Chemistry 53 (23), 12402-12406, 2014 | 79 | 2014 |
| Magnetic structure of From ab initio calculations to macroscopic simulations C de Graaf, I de PR Moreira, F Illas, Ò Iglesias, A Labarta Physical Review B 66 (1), 014448, 2002 | 71 | 2002 |
