Results 1-10 of 58
Publication DateTitleAuthor(s)
18-Jul-2011Theoretical modeling of the electronic structure and exchange interactions in a Cu(II)Pc one-dimensional chainWu, W; Fisher, AJ; Harrison, NM
1-Jan-2011He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi ab initio potential.Martinez-Casado, R; Mallia, G; Usvyat, D; Maschio, L; Casassa, S, et al
23-Nov-2011A Hybrid Density Functional Study of Water Adsorption on Rutile TiO2(110) for Applications in Solar Hydrogen ProductionPatel, M; Mallia, G; Liborio, L; Harrison, NM
31-May-2011First-principles optical response of semiconductors and oxide materialsBernasconi, L; Tomic, S; Ferrero, M; Rerat, M; Orlando, R, et al
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
1-May-2011An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile TiO2(110) surfaceScaranto, J; 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-Sep-2009Stability of the ferromagnetic state in a mixed sp(2)-sp(3) carbon systemPisani, L; Montanari, B; Harrison, NM
1-Nov-2012Influence of background carriers on magnetic properties of Mn-doped dilute magnetic SiMukhopadhyay, S; Harrison, NM
1-Feb-2009Density functional study of the magnetic coupling in V(TCNE)(2)De Fusco, GC; Pisani, L; Montanari, B; Harrison, NM