Follow
Ibério de P.R. Moreira
Ibério de P.R. Moreira
Associate Professor of Physical Chemistry, University of Barcelona
Verified email at ub.edu
Title
Cited by
Cited by
Year
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
4601997
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
4182002
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
3112000
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
2172008
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
2112006
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
1432000
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
1292001
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
1232004
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
1152009
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
1052006
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
1042010
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
1001999
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
892007
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
842006
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
822008
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
732002
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
702015
Ab initio theoretical comparative study of magnetic coupling in sand s
I de PR Moreira, F Illas
Physical Review B 55 (7), 4129, 1997
671997
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
662002
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
642014
The system can't perform the operation now. Try again later.
Articles 1–20