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Results 1-10 of 13
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Issue DateTitleAuthor(s)
1-Jan-2009Electronic structure of III-V’s semiconductors from B3LYP and PBE0 functionalsTomic, S; Harrison, NM; Caldas MJ, Studart N
31-Dec-2007Ab Initio Surface Thermodynamics in Multi Component EnvironmentBailey, CL; Wander, A; Mukhopadhyay, S; Searle, BG; Harrison, NM
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
29-Dec-2008Absorption characteristics of a quantum dot array induced intermediate band: Implications for solar cell designTomic, S; Jones, TS; 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
14-Mar-2006Comment on "About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error" [J. Chem. Phys. 123, 164110, 2005]Adamo, C; Barone, V; Bencini, A; Broer, R; Filatov, M, et al
14-Jun-2008Characterization of Lewis acid sites on the (100) surface of beta-AlF(3): Ab initio calculations of NH(3) adsorptionBailey, CL; Wander, A; Mukhopadhyay, S; Searle, BG; Harrison, NM
4-Mar-2008A defective graphene phase predicted to be a room temperature ferromagnetic semiconductorPisani, L; Montanari, B; Harrison, NM