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Results 1-10 of 61
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Issue DateTitleAuthor(s)
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
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
1-Nov-2012Influence of background carriers on magnetic properties of Mn-doped dilute magnetic SiMukhopadhyay, S; Harrison, NM
1-Apr-2008On-site interband excitations in resonant inelastic x-ray scattering from Cu2OHu, JP; Payne, DJ; Egdell, RG; Glans, P-A; Learmonth, T, et al
19-Jun-2012Comment on "2D Atomic Mapping of Oxidation States in Transition Metal Oxides by Scanning Transmission Electron Microscopy and Electron Energy-Loss Spectroscopy"Ahmad, EA; Mallia, G; Kramer, D; Tileli, V; Kucernak, AR, et al
5-Jul-2012Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional studyPatel, M; Mallia, G; Liborio, L; Harrison, NM
3-Jun-2015Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations.Webster, R; Bernasconi, L; Harrison, NM
30-Aug-2011Thermodynamic stability of LaMnO3 and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalystAhmad, EA; Liborio, L; Kramer, D; Mallia, G; Kucernak, AR, et al
1-Mar-2007CRYSTAL06Dovesi, R; Saunders, VR; Roetti, C; Orlando, R; Zicovich-Wilson, CM, et al