Ibério de P.R. Moreira
Ibério de P.R. Moreira
Associate Professor of Physical Chemistry, University of Barcelona
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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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
Ab initio theoretical comparative study of magnetic coupling in sand s
I de PR Moreira, F Illas
Physical Review B 55 (7), 4129, 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
The Triplet–Singlet Gap in the m-Xylylene Radical: A Not So Simple One
D Reta Mañeru, AK Pal, IPR Moreira, SN Datta, F Illas
Journal of Chemical Theory and Computation 10 (1), 335-345, 2014
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