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Issue DateTitleAuthor(s)
1-Feb-2009Density functional study of the magnetic coupling in V(TCNE)(2)De Fusco, GC; Pisani, L; Montanari, B; Harrison, NM
1-Sep-2009Stability of the ferromagnetic state in a mixed sp(2)-sp(3) carbon systemPisani, L; Montanari, B; Harrison, NM
1-Dec-2007Density functional study of the electronic and vibrational properties of TiOClPisani, L; Valenti, R; Montanari, B; Harrison, NM
1-Jun-2008Modeling spin interactions in carbon peapods using a hybrid density functional theoryGe, L; Montanari, B; Jefferson, JH; Pettifor, DG; Harrison, NM, et al
4-Mar-2008A defective graphene phase predicted to be a room temperature ferromagnetic semiconductorPisani, L; Montanari, B; Harrison, NM
4-Jun-2012Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemesFerretti, A; Mallia, G; Martin-Samos, L; Bussi, G; Ruini, A, et al
15-Apr-2010Geometric structure of TiO2(110)(1X1): Confirming experimental conclusionsBusayaporn, W; Torrelles, X; Wander, A; Tomic, S; Ernst, A, et al
15-Dec-2010Half-metallicity in the ferrimagnet Nb(TCNE)(2) from first principlesDe Fusco, GC; Montanari, B; Harrison, NM
8-Oct-2013Comment on "First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2"Refson, K; Montanari, B; Mitev, PD; Hermansson, K; Harrison, NM
8-Jul-2011Parallel implementation of the ab initio CRYSTAL program: electronic structure calculations for periodic systemsBush, IJ; Tomic, S; Searle, BG; Mallia, G; Bailey, CL, et al