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Results: 1-25 | 26-50 | 51-61 |
Results: 51-61/61
Density functional cluster model study of bonding and coordination modes of CO2 on Pd(111)
Authors: Habas, MP Mele, F Sodupe, M Illas, F
Citation: Mp. Habas et al., Density functional cluster model study of bonding and coordination modes of CO2 on Pd(111), SURF SCI, 431(1-3), 1999, pp. 208-219
Ab initio cluster model approach to the chemisorption of NH3 on Pt(111)
Authors: Garcia-Hernandez, M Lopez, N Moreira, ID Paniagua, JC Illas, F
Citation: M. Garcia-hernandez et al., Ab initio cluster model approach to the chemisorption of NH3 on Pt(111), SURF SCI, 430(1-3), 1999, pp. 18-28
Ab initio study of the optical transitions of F centers at low-coordinatedsites of the MgO surface
Authors: Sousa, C Pacchioni, G Illas, F
Citation: C. Sousa et al., Ab initio study of the optical transitions of F centers at low-coordinatedsites of the MgO surface, SURF SCI, 429(1-3), 1999, pp. 217-228
Reply to the comment by A.G. Borisov and A. Kazansky
Authors: Bagus, PS Garcia-Hernandez, M Illas, F
Citation: Ps. Bagus et al., Reply to the comment by A.G. Borisov and A. Kazansky, SURF SCI, 429(1-3), 1999, pp. 348-350
Adhesion energy of Cu atoms on the MgO(001) surface
Authors: Lopez, N Illas, F Rosch, N Pacchioni, G
Citation: N. Lopez et al., Adhesion energy of Cu atoms on the MgO(001) surface, J CHEM PHYS, 110(10), 1999, pp. 4873-4879
Ab initio cluster model study of electric field effects for terminal and bridge bonded CO on Pt(100)
Authors: Curulla, D Clotet, A Ricart, JM Illas, F
Citation: D. Curulla et al., Ab initio cluster model study of electric field effects for terminal and bridge bonded CO on Pt(100), ELECTR ACT, 45(4-5), 1999, pp. 639-644
Ab initio systematic determination of the t-J effective Hamiltonian parameters for superconducting Cu-oxides
Authors: Calzado, CJ Sanz, JF Malrieu, JP Illas, F
Citation: Cj. Calzado et al., Ab initio systematic determination of the t-J effective Hamiltonian parameters for superconducting Cu-oxides, CHEM P LETT, 307(1-2), 1999, pp. 102-108
First-principles determination of the bonding mechanism and adsorption energy for CO/MgO(001) - Comment
Authors: Illas, F Pacchioni, G Pelmenschikov, A Pettersson, LGM Dovesi, R Pisani, C Neyman, KM Rosch, N
Citation: F. Illas et al., First-principles determination of the bonding mechanism and adsorption energy for CO/MgO(001) - Comment, CHEM P LETT, 306(3-4), 1999, pp. 202-204
Through-bond and through-space effects in the magnetic properties of nitroxide biradicals by an integrated QM/MM approach including solvent effects
Authors: Barone, V di Matteo, A Mele, F Moreira, ID Illas, F
Citation: V. Barone et al., Through-bond and through-space effects in the magnetic properties of nitroxide biradicals by an integrated QM/MM approach including solvent effects, CHEM P LETT, 302(3-4), 1999, pp. 240-248
Adsorption of Cu, Pd, and Cs atoms on regular and defect sites of the SiO2surface
Authors: Lopez, N Illas, F Pacchioni, G
Citation: N. Lopez et al., Adsorption of Cu, Pd, and Cs atoms on regular and defect sites of the SiO2surface, J AM CHEM S, 121(4), 1999, pp. 813-821
Electric field effects on vibrational frequency and bonding mechanism of CO on Pt(111)
Authors: Illas, F Mele, F Curulla, D Clotet, A Ricart, JM
Citation: F. Illas et al., Electric field effects on vibrational frequency and bonding mechanism of CO on Pt(111), ELECTR ACT, 44(6-7), 1998, pp. 1213-1220
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