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Results 1-10 of 56
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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
15-Nov-1996Structure of the alpha-Cr2O3 (0001) surface: An ab initio total-energy studyRehbein, C; Harrison, NM; Wander, A
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
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
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