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Results:
1-13
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Results: 13
Authors:
Pinarello, G
Pisani, C
D'Ercole, A
Chiesa, M
Paganini, MC
Giamello, E
Diwald, O
Citation: G. Pinarello et al., O- radical ions on MgO as a tool to unravel structure and location of ionic vacancies at the surface of oxides: a coupled experimental and theoretical investigation, SURF SCI, 494(2), 2001, pp. 95-110
Authors:
Ferrari, AM
Soave, R
D'Ercole, A
Pisani, C
Giamello, E
Pacchioni, G
Citation: Am. Ferrari et al., Theoretical characterization of charge-transfer reactions between N-2 and O-2 molecules and paramagnetic oxygen vacancies on the MgO surface, SURF SCI, 479(1-3), 2001, pp. 83-97
Authors:
D'Ercole, A
Ferrari, AM
Pisani, C
Citation: A. D'Ercole et al., On the role of electrostatics in the heterolytic splitting of covalent bonds at defective oxide surfaces, J CHEM PHYS, 115(1), 2001, pp. 509-518
Authors:
Baranek, P
Pinarello, G
Pisani, C
Dovesi, R
Citation: P. Baranek et al., Ab initio study of the cation vacancy at the surface and in bulk MgO, PHYS CHEM P, 2(17), 2000, pp. 3893-3901
Authors:
Sulimov, V
Casassa, S
Pisani, C
Garapon, J
Poumellec, B
Citation: V. Sulimov et al., Embedded cluster ab initio study of the neutral oxygen vacancy in quartz and cristobalite, MODEL SIM M, 8(5), 2000, pp. 763-773
Authors:
Dovesi, R
Orlando, R
Roetti, C
Pisani, C
Saunders, VR
Citation: R. Dovesi et al., The periodic Hartree-Fock method and its implementation in the CRYSTAL code, PHYS ST S-B, 217(1), 2000, pp. 63-88
Authors:
Pisani, C
Dovesi, R
Roetti, C
Causa, M
Orlando, R
Casassa, S
Saunders, VR
Citation: C. Pisani et al., CRYSTAL and EMBED, two computational tools for the ab initio study of electronic properties of crystals, INT J QUANT, 77(6), 2000, pp. 1032-1048
Embedded-cluster study of hydrogen interaction with an oxygen vacancy at the magnesium oxide surface
Authors:
D'Ercole, A
Giamello, E
Pisani, C
Ojamae, L
Citation: A. D'Ercole et al., Embedded-cluster study of hydrogen interaction with an oxygen vacancy at the magnesium oxide surface, J PHYS CH B, 103(19), 1999, pp. 3872-3876
Authors:
Civalleri, B
Casassa, S
Garrone, E
Pisani, C
Ugliengo, P
Citation: B. Civalleri et al., Quantum mechanical ab initio characterization of a simple periodic model of the silica surface, J PHYS CH B, 103(12), 1999, pp. 2165-2171
Authors:
Pisani, C
Citation: C. Pisani, Software for the quantum-mechanical simulation of the properties of crystalline materials: state of the art and prospects, THEOCHEM, 463(1-2), 1999, pp. 125-137
Authors:
D'Ercole, A
Pisani, C
Citation: A. D'Ercole et C. Pisani, Ab initio study of hydrogen dissociation at a surface divacancy on the (001) MgO surface, J CHEM PHYS, 111(21), 1999, pp. 9743-9753
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
Authors:
Ojamae, L
Pisani, C
Citation: L. Ojamae et C. Pisani, Theoretical characterization of divacancies at the surface and in bulk MgO, J CHEM PHYS, 109(24), 1998, pp. 10984-10995
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