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Publications of Computational Materials Science Laboratory

Top ten cited papers

Remarks on the proper use of the broken symmetry approach to magnetic coupling; R. Caballol, O. Castell, F. Illas, J.P. Malrieu and I.P.R. Moreira; J. Phys. Chem. A (1997), 101(42), pp. 7860.
Antiferromagnetic Exchange Interactions from Hybrid Density Functional Theory; R.L. Martin and F. Illas; Phys. Rev. Lett. (1997), 79(8), pp. 1539.
Ab initio cluster model calculations on the chemisorption of CO2 and SO2 probe molecules on MgO and CaO(100) surfaces. A theoretical measure of oxide basicity; G. Pacchioni, J.M. Ricart and F. Illas; J. Am. Chem. Soc. (1994), 116, pp. 10152.
Decomposition of the chemisorption bondconstrained variations Order of the variations and construction of the variational spaces; P.S. Bagus and F. Illas; J. Chem. Phys. (1992), 96(12), pp. 8962.
Comparative study of the Molecular Electrostatic Potential obtained from different wavefunctions. Reliability of the semiempirical MNDO Wavefunction; F.J. Luque, F. Illas and M. Orozco; J. Comput. Chem. (1990), 11(4), pp. 416.
Theoretical analysis of the bonding of oxygen to Cu(100); P.S. Bagus and F. Illas; Phys. Rev. B (1991), 42(17), pp. 10852.
Magnetic coupling in biradicals, binuclear complexes and wide gap insulators: A survey of ab initio wave function and density functional theory approaches; F. Illas, I de P.R. Moreira, C. de Graaf and V. Barone; Theoret. Chem. Acc. (2000), 104(3-4), pp. 265-272.
Ab initio modelling of metal-support interface: The interaction of Ni, Pd and Pt on MgO(100); N. Lopez and F. Illas; J. Phys. Chem. B (1998), 102(8), pp. 1430.
Adhesion energy of Cu atoms on the MgO(001) surface; N. López, F. Illas, N. Rösch and G. Pacchioni; J. Chem. Phys. (1999), 110(10), pp. 4873.
On modelling the interaction of CO on the MgO (100) surface; J.A. Mejias, A.M. Marquez, J. Fernandez Sanz, M. Fernandez Garcia, J.M. Ricart, C. Sousa and F. Illas; Surf. Sci. (1995), 327(1-2), pp. 59.