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Results 21-30 of 64
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Issue DateTitleAuthor(s)
14-Jun-2008Characterization of Lewis acid sites on the (100) surface of beta-AlF(3): Ab initio calculations of NH(3) adsorptionBailey, CL; Wander, A; Mukhopadhyay, S; Searle, BG; Harrison, NM
4-Mar-2008A defective graphene phase predicted to be a room temperature ferromagnetic semiconductorPisani, L; Montanari, B; Harrison, NM
15-Jun-1999First-principles study of potassium adsorption on TiO2 surfacesMuscat, J; Harrison, NM; Thornton, G
15-Jan-1999Effects of exchange, correlation, and numerical approximations on the computed properties of the rutile TiO2 (100) surfaceMuscat, J; Harrison, NM; Thornton, G
1-Nov-2012Influence of background carriers on magnetic properties of Mn-doped dilute magnetic SiMukhopadhyay, S; Harrison, NM
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
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
1-Jan-1999The influence of soft vibrational modes on our understanding of oxide surface structureHarrison, NM; Wang, XG; Muscat, J; Scheffler, M