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
482 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
439 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
316 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
246 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
229 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
131 2001 Accurate Prediction of Large Antiferromagnetic Interactions in High- D Muñoz, F Illas, I de PR Moreira
Physical Review Letters 84 (7), 1579, 2000
131 2000 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
130 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
122 2009 Ab initio theoretical comparative study of magnetic coupling in I de PR Moreira, F Illas
Physical Review B 55 (7), 4129, 1997
110 1997 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
108 2006 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
103 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
94 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
91 2006 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 Electronic and magnetic structure of bulk cobalt: The VA de la Peña O’Shea, IPR Moreira, A Roldan, F Illas
The Journal of Chemical Physics 133 (2), 024701, 2010
79 2010 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
75 2014 Magnetic structure of 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
72 2002 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
72 2002 