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Results 11-20 of 64
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Issue DateTitleAuthor(s)
7-May-2013A hybrid-exchange density functional study of Ca-doped LaMnO3Korotana, R; Mallia, G; Gercsi, Z; Harrison, NM
9-May-2016A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2Martínez-Casado, R; Chen, VH; Mallia, G; Harrison, NM
20-Mar-2013Electronic structures and phonon free energies of LaCoO3 using hybrid-exchange density functional theoryMukhopadhyay, S; Finnis, MW; Harrison, NM
7-Jan-2013Magnetic properties of copper hexadecaphthalocyanine (F16CuPc) thin films and powdersWu, W; Rochford, LA; Felton, S; Wu, Z; Yang, JL, et al
29-May-2015Chemical descriptors of yttria-stabilized zirconia at low defect concentration: an ab initio study.Parkes, MA; Refson, K; d'Avezac, M; Offer, GJ; Brandon, NP, et al
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
23-Jul-2015Optimizing Oxygen Reduction Catalyst Morphologies from First PrinciplesAhmad, EA; Tileli, V; Kramer, D; Mallia, G; Stoerzinger, KA, et al
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