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Results 1-10 of 44
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Issue DateTitleAuthor(s)
7-Jan-2011Periodic quantum mechanical simulation of the He-MgO(100) interaction potentialMartinez-Casado, R; Mallia, G; Usvyat, D; Maschio, L; Casassa, S, et al
1-Jan-2010Reactivity of the beta-AlF3(100) surface: defects, fluorine mobility and catalysis of the CCl2F2 dismutation reactionBailey, CL; Mukhopadhyay, S; Wander, A; Searle, BG; Carr, JM, et al
15-Jan-2011Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS2Liborio, LM; Bailey, CL; Mallia, G; Tomic, S; Harrison, NM
1-Jan-2011An alternative approach for the calculation of correlation energy in periodic systems: a hybrid MP2(B3LYP) study of the He-MgO(100) interactionMartinez-Casado, R; Mallia, G; Harrison, NM
14-Aug-2013Linear-scaling time-dependent density-functional theory in the linear response formalismZuehlsdorff, TJ; Hine, NDM; Spencer, JS; Harrison, NM; Riley, DJ, et al
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