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Results 11-20 of 25 (Search time: 0.011 seconds).
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Issue Date
Title
Author(s)
2003
Electronic structure of a neutral oxygen vacancy in SrTiO3
Ricci, Davide; Bano, Giuseppe; Pacchioni, Gianfranco; Illas i Riera, Francesc
2003
The role of dynamical polarization of the ligand-to-metal charge transfer excitations in the ab initio determination of effective exchange parameters
Gellé, Alain; Munzarová, Markéta L.; Lepetit, Marie-Bernadette; Illas i Riera, Francesc
2006
First principles calculations of the atomic and electronic structure of F centers in bulk and on the (001) surface of SrTiO3
Carrasco Rodríguez, Javier; Illas i Riera, Francesc; López, Núria (López Alonso); Kotomin, E. A.; Zhukovskii, Yu. F.; Evarestov, R. A. (Robert Aleksandrovich); Mastrikov, Yu. A.; Piskunov, S.; Maier, J.
2006
Importance of the embedding environment on the strain within small rings in siliceous materials
Bromley, Stefan Thomas; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc; Wojdel, Jacek C.
2007
First principles LDA+U and GGA+U study of cerium oxides: Dependence on the effective U-parameter
Loschen, Christoph; Carrasco Rodríguez, Javier; Neyman, Konstantin M.; Illas i Riera, Francesc
2002
Effective t-J model Hamiltonian parameters of monolayered cuprate superconductors from ab initio electronic structure calculations
Muñoz Ramos, David; Moreira, Ibério de Pinho Ribeiro; Illas i Riera, Francesc
2003
Ab initio periodic approach to electronic structure and magnetic exchange in A2CUO2X2 (A=Ca,Sr and X=F,Cl) High-Tc superconductor parent compounds
Moreira, Ibério de Pinho Ribeiro; Dovesi, R.
2000
Ab initio study of MF2 (M=Mn, Fe, Co, Ni) rutile-type compounds using the periodic unrestricted Hartree-Fock approach
Moreira, Ibério de Pinho Ribeiro; Dovesi, R.; Roetti, C.; Saunders, Víctor R.; Orlando, Roberto
24-Jun-2002
New analytical (2A',4A') surfaces and theoretical rate constants for the N(4S) + O2 reaction
Sayós Ortega, Ramón; Oliva, Carolina; González Pérez, Miguel
2004
Theoretical study of bulk and surface oxygen and aluminium vacancies in (alpha)-Al2O3
Carrasco Rodríguez, Javier; Gomes, José R. B.; Illas i Riera, Francesc
Discover
Author
16
Illas i Riera, Francesc
7
Moreira, Ibério de Pinho Ribeiro
5
Carrasco Rodríguez, Javier
4
López, Núria (López Alonso)
4
Sousa Romero, Carmen
.
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Subject
23
Electronic structure
6
Propietats magnètiques
6
Teoria del funcional de densitat
5
Density functional theory
5
Magnetic properties
.
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Date issued
1
2007
3
2006
3
2005
7
2004
4
2003
.
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