Search Results - "HARRISON, N. M"

Electronic structure and exchange interactions in cobalt-phthalocyanine chains by Wu, Wei, Harrison, N. M., Fisher, A. J.

“…The magnetic properties and electronic structure of cobalt phthalocyanine (CoPc, spin-1/2) molecular chains have been studied using density functional theory…”
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On the prediction of band gaps from hybrid functional theory by Muscat, J., Wander, A., Harrison, N.M.

“…Details of the band gap and band widths within materials are of fundamental importance to a wide range of applications. A hybrid scheme is used to predict the…”
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Materials science The hardest known oxide by Dubrovinsky, L. S, Dubrovinskaia, N. A, Swamy, V, Muscat, J, Harrison, N. M, Ahuja, R, Holm, B, Johansson, B

“…A material as hard as diamond or cubic boron nitride has yet to be identified, but here we report the discovery of a cotunnite-structured titanium oxide which…”
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The hardest known oxide by DUBROVINSKY, L. S, DUBROVINSKAIA, N. A, SWAMY, V, MUSCAT, J, HARRISON, N. M, AHUJA, R, HOLM, B, JOHANSSON, B

“…The authors report the discovery of a cotunnite-structured titanium oxide which represents the hardest oxide known. This is a new polymorph of titanium…”
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Revisiting the surface structure of TiO2(110) : A quantitative low-energy electron diffraction study by LINDSAY, R, WANDER, A, ERNST, A, MONTANARI, B, THORNTON, G, HARRISON, N. M

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Magnetic coupling constants from a hybrid density functional with 35% hartree-fock exchange by XIAOBING FENG, HARRISON, N. M

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Stability of polar oxide surfaces by Wander, A, Schedin, F, Steadman, P, Norris, A, McGrath, R, Turner, T S, Thornton, G, Harrison, N M

“…The structures of the polar surfaces of ZnO are studied using ab initio calculations and surface x-ray diffraction. The experimental and theoretical…”
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Lattice dynamics of TiO2 rutile: influence of gradient corrections in density functional calculations by MONTANARI, B, HARRISON, N. M

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Mixed Dissociative and Molecular Adsorption of Water on the Rutile (110) Surface by Lindan, Philip J. D., Harrison, N. M., Gillan, M. J.

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Aluminum Chloride as a Solid Is Not a Strong Lewis Acid by Murthy, J. Krishna, Gross, Udo, Rüdiger, Stephan, Rao, V. Venkat, Kumar, V. Vijaya, Wander, A, Bailey, C. L, Harrison, N. M, Kemnitz, Erhard

“…Aluminum chloride is used extensively as Lewis acid catalyst in a variety of industrial processes, including Friedel−Crafts and Cl/F exchange reactions. There…”
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A defective graphene phase predicted to be a room temperature ferromagnetic semiconductor by Pisani, L, Montanari, B, Harrison, N M

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Adsorption of HF and HCl on the beta-AlF3 (100) surface by Bailey, C L, Wander, A, Mukhopadhyay, S, Searle, B G, Harrison, N M

“…The current study employs hybrid-exchange density functional theory to investigate the adsorption of HF and HCl to under-coordinated Al ions on the beta-AlF(3)…”
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Composition and Structure of the α-AlF3(0001) Surface by Wander, A, Searle, B. G, Bailey, C. L, Harrison, N. M

“…Strong Lewis acid catalysts are widely used in a variety of industrial processes including Cl/F exchange reactions. Aluminum fluorides (AlF3) have great…”
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The group III–V's semiconductor energy gaps predicted using the B3LYP hybrid functional by Tomić, S., Montanari, B., Harrison, N.M.

“…Details of the band gaps within semiconductor materials are of paramount importance to a wide range of technological applications. We present the results of an…”
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Corrosion inhibition of carbon steel in hydrochloric acid: Elucidating the performance of an imidazoline-based surfactant by Kousar, K., Walczak, M.S., Ljungdahl, T., Wetzel, A., Oskarsson, H., Restuccia, P., Ahmad, E.A., Harrison, N.M., Lindsay, R.

“…[Display omitted] •Excellent inhibition efficiency is achieved well below the CMC.•XPS reveals interface chemistry as a function of corrosion inhibitor…”
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A finite element methodology for wear–fatigue analysis for modular hip implants by Zhang, T., Harrison, N.M., McDonnell, P.F., McHugh, P.E., Leen, S.B.

“…Fretting of the stem-head joint in a prosthetic hip implant is investigated experimentally and computationally. An FE-based methodology for fretting…”
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A density functional study of water and methanol chemisorption on MgO(1 1 0) by Gay, Ian D., Harrison, N.M.

“…Periodic density functional calculations have been used to study the adsorption of water and methanol on the (1 1 0) surface of MgO. A brief re-investigation…”
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Foraging at a front: hydrography, zooplankton, and avian planktivory in the northern Bering Sea by Russell, Robert W., Harrison, Nancy M., Hunt, George L.

“…We studied hydrographic structure, zooplankton distributions, and foraging by planktivorous seabirds in the Anadyr Strait, northern Bering Sea, during 4 summer…”
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Theoretical modeling of the electronic structure and exchange interactions in a Cu(II)Pc one-dimensional chain by Wu, Wei, Fisher, A. J., Harrison, N. M.

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Suitability of chromium phthalocyanines to test Haldane's conjecture: First-principles calculations by Wu, Wei, Harrison, N. M., Fisher, A. J.

“…We have studied the intrachain magnetic interactions in chromium phthalocyanine (CrPc, spin 2) for a wide range of chain structural parameters using hybrid…”
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