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Results: 1-25/61
Authors:
Sousa, C
Bertin, V
Illas, F
Citation: C. Sousa et al., Theoretical study of the interaction of molecular hydrogen with PdCu(111) bimetallic surfaces, J PHYS CH B, 105(9), 2001, pp. 1817-1822
Authors:
Gil, A
Clotet, A
Ricart, JM
Illas, F
Alvarez, B
Rodes, A
Feliu, JM
Citation: A. Gil et al., Adsorption of CO at palladium monolayers deposited on Pt(111) electrodes. Combined spectroelectrochemical and theoretical study, J PHYS CH B, 105(30), 2001, pp. 7263-7271
Authors:
Lopez, N
Illas, F
Pacchioni, G
Citation: N. Lopez et al., Vibrational frequencies of CO adsorbed on silica supported Mo atoms from density functional calculations, J MOL CAT A, 170(1-2), 2001, pp. 175-186
Authors:
Gomes, JRB
Gomes, JANF
Illas, F
Citation: Jrb. Gomes et al., First-principles study of the adsorption of formaldehyde on the clean and atomic oxygen covered Cu(111) surface, J MOL CAT A, 170(1-2), 2001, pp. 187-193
Authors:
Chevreau, H
Moreira, IDR
Silvi, B
Illas, F
Citation: H. Chevreau et al., Charge density analysis of triplet and broken symmetry states relevant to magnetic coupling in systems with localized spin moments, J PHYS CH A, 105(14), 2001, pp. 3570-3577
Authors:
Gomes, JRB
Illas, F
Citation: Jrb. Gomes et F. Illas, The adsorption of methyl nitrite on the Au(111) surface, CATAL LETT, 71(1-2), 2001, pp. 31-35
Authors:
de Graaf, C
Illas, F
Citation: C. De Graaf et F. Illas, Electronic structure and magnetic interactions of the spin-chain compoundsCa2CuO3 and Sr2CuO3 - art. no. 014404, PHYS REV B, 6301(1), 2001, pp. 4404
Authors:
Giordano, L
Pacchioni, G
Ferrari, AM
Illas, F
Rosch, N
Citation: L. Giordano et al., Electronic structure and magnetic moments of Co-4 and Ni-4 clusters supported on the MgO(001) surface, SURF SCI, 473(3), 2001, pp. 213-226
Authors:
Garcia-Hernandez, M
Birkenheuer, U
Hu, AG
Illas, F
Rosch, N
Citation: M. Garcia-hernandez et al., Theoretical study of the adsorption of urea related species on Pt(100) electrodes, SURF SCI, 471(1-3), 2001, pp. 151-162
Authors:
Sousa, C
Illas, F
Citation: C. Sousa et F. Illas, On the accurate prediction of the optical absorption energy of F-centers in MgO from explicitly correlated ab initio cluster model calculations, J CHEM PHYS, 115(3), 2001, pp. 1435-1439
Authors:
Markovits, A
Skalli, MK
Minot, C
Pacchioni, G
Lopez, N
Illas, F
Citation: A. Markovits et al., The competition between chemical bonding and magnetism in the adsorption of atomic Ni on MgO(100), J CHEM PHYS, 115(17), 2001, pp. 8172-8177
Authors:
Rodriguez, JA
Ricart, JM
Clotet, A
Illas, F
Citation: Ja. Rodriguez et al., Density functional studies on the adsorption and decomposition of SO2 on Cu(100), J CHEM PHYS, 115(1), 2001, pp. 454-465
Authors:
Moreira, IDR
Munoz, D
Illas, F
de Graaf, C
Garcia-Bach, MA
Citation: Idr. Moreira et al., A relationship between electronic structure effective parameters and T-c in monolayered cuprate superconductors, CHEM P LETT, 345(1-2), 2001, pp. 183-188
Authors:
Gomes, JRB
Moreira, IDR
Reinhardt, P
Wander, A
Searle, BG
Harrison, NM
Illas, F
Citation: Jrb. Gomes et al., The structural relaxation of the alpha-Al2O3(0001) - an investigation of potential errors, CHEM P LETT, 341(5-6), 2001, pp. 412-418
Authors:
Lopez, N
Illas, F
Pacchioni, G
Citation: N. Lopez et al., Mechanisms of proton formation from interaction of H-2 with E ' and oxygenvacancy centers in SiO2: Cluster model calculations, J PHYS CH B, 104(23), 2000, pp. 5471-5477
Authors:
Oviedo, J
Sanz, JF
Lopez, N
Illas, F
Citation: J. Oviedo et al., Molecular dynamics simulations of the structure of Pd clusters deposited on the MgO(001) surface, J PHYS CH B, 104(18), 2000, pp. 4342-4348
Authors:
Illas, F
Moreira, IDR
de Graaf, C
Barone, V
Citation: F. Illas et al., Magnetic coupling in biradicals, binuclear complexes and wide-gap insulators: a survey of ab initio wave function and density functional theory approaches, THEOR CH AC, 104(3-4), 2000, pp. 265-272
Authors:
Cabrero, J
Ben Amor, N
de Graaf, C
Illas, F
Caballol, R
Citation: J. Cabrero et al., Ab initio study of the exchange coupling in oxalato-bridged Cu(II) dinuclear complexes, J PHYS CH A, 104(44), 2000, pp. 9983-9989
Authors:
Vitiello, M
Lopez, N
Illas, F
Pacchioni, G
Citation: M. Vitiello et al., H-2 cracking at SiO2 defect centers, J PHYS CH A, 104(20), 2000, pp. 4674-4684
Authors:
Bofill, JM
Moreira, IDR
Anglada, JM
Illas, F
Citation: Jm. Bofill et al., Accurate and efficient determination of higher roots in diagonalization oflarge matrices based in function restricted optimization algorithms, J COMPUT CH, 21(15), 2000, pp. 1375-1386
Authors:
Aramburu, JA
Moreno, M
Cabria, I
Barriuso, MT
Sousa, C
de Graaf, C
Illas, F
Citation: Ja. Aramburu et al., Neutral atoms in ionic lattices: Stability and ground-state properties of KCl : Ag-0, PHYS REV B, 62(20), 2000, pp. 13356-13365
Authors:
Sousa, C
de Graaf, C
Illas, F
Barriuso, MT
Aramburu, JA
Moreno, M
Citation: C. Sousa et al., Neutral atoms in ionic lattices: Excited states of KCl : Ag-0, PHYS REV B, 62(20), 2000, pp. 13366-13375
Authors:
Sousa, C
de Graaf, C
Illas, F
Citation: C. Sousa et al., Core exciton energies of bulk MgO, Al2O3, and SiO2 from explicitly correlated ab initio cluster model calculations, PHYS REV B, 62(15), 2000, pp. 10013-10021
Authors:
Ricart, JM
Habas, MP
Clotet, A
Curulla, D
Illas, F
Citation: Jm. Ricart et al., Theoretical study of CO2 activation on Pt(111) induced by coadsorbed K atoms, SURF SCI, 460(1-3), 2000, pp. 170-181
Authors:
Baxter, R
Reinhardt, P
Lopez, N
Illas, F
Citation: R. Baxter et al., The extent of relaxation of the alpha-Al2O3 (0001) surface and the reliability of empirical potentials, SURF SCI, 445(2-3), 2000, pp. 448-460