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Listar Artículos (Química Física) por autor "Illas, Francesc"
Mostrando ítems 1-7 de 7
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Artículo
A general procedure to evaluate many-body spin operator amplitudes from periodic calculations: application to cuprates
Malrieu, J.P.; Illas, Francesc; Jiménez Calzado, Carmen; Moreira, I. P. R. (2007) -
Artículo
First-principles periodic calculation of four-body spin terms in high-Tc cuprate superconductors
Moreira, I. P. R.; Jiménez Calzado, Carmen; Malrieu, J.P.; Illas, Francesc (American Physical Society, 2006)A general mapping between the energy of pertinent magnetic solutions and the diagonal terms of the spin Hamiltonian in a ...
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Artículo
Interaction of Pd with α-Al2O3(0001): A case study of modeling the metal-oxide interface on complex substrates
Gomes, José R. B.; Illas, Francesc; Cruz Hernández, Norge; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier (American Physical Society, 2002)The Pd/α-Al2O3(0001) interface at low Pd coverage has been studied by a variety of theoretical methods and models at this ...
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Artículo
Local character of magnetic coupling in ionic solids
Moreira, I. P. R.; Illas, Francesc; Jiménez Calzado, Carmen; Fernández Sanz, Javier; Malrieu, J.P.; Ben Amor, Nadia; Maynau, Daniel (American Physical Society, 1999)Magnetic interactions in ionic solids are studied using parameter-free methods designed to provide accurate energy ...
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On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111)
Branda, María Marta; Castellani, Norberto J.; Grau-Crespo, Ricardo; Leeuw, Nora H. de; Cruz Hernández, Norge; Fernández Sanz, Javier; Neyman, Konstantin M.; Illas, Francesc (AIP Publishing, 2009-09)The electronic structure and oxidation state of atomic Au adsorbed on a perfect CeO2(111) surface have been investigated ...
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Artículo
Origin of the vibrational shift of CO chemisorbed on Pt(111)
Illas, Francesc; Zurita, Silvia; Rubio, Jaime; Márquez Cruz, Antonio Marcial (American Institute of Physics Publising LLC, 1995)Ab initio self-consistent field and complete active space self-consistent field cluster-model wave functions have been ...
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Artículo
Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3(0001)
Gomes, José R. B.; Illas, Francesc; Cruz Hernández, Norge; Fernández Sanz, Javier; Wander, A.; Harrison, Nicholas M. (AIP Publishing, 2002-01)The interaction of Pd with the Al-terminated α-Al2O3(0001) surface has been investigated using an embedded cluster model ...