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• JOURNAL ARTICLE
  Camino B, Noakes TCQ, Surman M, Seddon EA, Harrison NMet al., 2016,

  Photoemission simulation for photocathode design: theory and application to copper and silver surfaces

  , COMPUTATIONAL MATERIALS SCIENCE, Vol: 122, Pages: 331-340, ISSN: 0927-0256
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  • Citations: 6
• JOURNAL ARTICLE
  Zou B, Walker C, Wang K, Tileli V, Shaforost O, Harrison NM, Klein N, Alford NM, Petrov PKet al., 2016,

  Growth of Epitaxial Oxide Thin Films on Graphene

  , SCIENTIFIC REPORTS, Vol: 6, ISSN: 2045-2322
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  • Citations: 3
• JOURNAL ARTICLE
  Carta D, Salaoru I, Khiat A, Regoutz A, Mitterbauer C, Harrison NM, Prodromakis Tet al., 2016,

  Investigation of the Switching Mechanism in TiO2-Based RRAM: A Two-Dimensional EDX Approach

  , ACS APPLIED MATERIALS & INTERFACES, Vol: 8, Pages: 19605-19611, ISSN: 1944-8244
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  • Citations: 20
• JOURNAL ARTICLE
  Korotana RK, Mallia G, Fortunato NM, Amaral JS, Gercsi Z, Harrison NMet al., 2016,

  A combined thermodynamics and first principles study of the electronic, lattice and magnetic contributions to the magnetocaloric effect in La0.75Ca0.25MnO3

  , JOURNAL OF PHYSICS D-APPLIED PHYSICS, Vol: 49, ISSN: 0022-3727
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  • Citations: 2
• JOURNAL ARTICLE
  Busayaporn W, Duncan DA, Allegretti F, Wander A, Bech M, Moller PJ, Doyle BP, Harrison NM, Thornton G, Lindsay Ret al., 2016,

  Structure of a Model Dye/Titania Interface: Geometry of Benzoate on Rutile-TiO2 (110)(1 x 1)

  , JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 120, Pages: 14690-14698, ISSN: 1932-7447
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  • Citations: 2
• JOURNAL ARTICLE
  Martinez-Casado R, Chen VH-Y, Mallia G, Harrison NMet al., 2016,

  A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2

  , JOURNAL OF CHEMICAL PHYSICS, Vol: 144, ISSN: 0021-9606
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  • Citations: 3
• JOURNAL ARTICLE
  Parkes MA, Tompsett DA, d'Avezac M, Offer GJ, Brandon NP, Harrison NMet al., 2016,

  The atomistic structure of yttria stabilised zirconia at 6.7 mol%: an ab initio study

  , PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 18, Pages: 31277-31285, ISSN: 1463-9076
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  • Citations: 4
• JOURNAL ARTICLE
  Inkpen MS, Du S, Hildebrand M, White AJP, Harrison NM, Albrecht T, Long NJet al., 2015,

  The Unusual Redox Properties of Fluoroferrocenes Revealed through a Comprehensive Study of the Haloferrocenes

  , ORGANOMETALLICS, Vol: 34, Pages: 5461-5469, ISSN: 0276-7333
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  • Citations: 11
• JOURNAL ARTICLE
  Chen VH-Y, Mallia G, Martinez-Casado R, Harrison NMet al., 2015,

  Surface morphology of CuFeS2: The stability of the polar (112)/((112)over-bar) surface pair

  , PHYSICAL REVIEW B, Vol: 92, ISSN: 1098-0121
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  • Citations: 5
• JOURNAL ARTICLE
  Ahmad EA, Tileli V, Kramer D, Mallia G, Stoerzinger KA, Shao-Horn Y, Kucernak AR, Harrison NMet al., 2015,

  Optimizing Oxygen Reduction Catalyst Morphologies from First Principles

  , JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 119, Pages: 16804-16810, ISSN: 1932-7447
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  • Citations: 8
• JOURNAL ARTICLE
  Parkes MA, Refson K, d'Ayezac M, Offer GJ, Brandon NP, Harrison NMet al., 2015,

  Chemical Descriptors of Yttria-Stabilized Zirconia at Low Defect Concentration: An ab Initio Study

  , JOURNAL OF PHYSICAL CHEMISTRY A, Vol: 119, Pages: 6412-6420, ISSN: 1089-5639
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  • Citations: 7
• JOURNAL ARTICLE
  Syrnianakis E, Malko D, Ahmad E, Mamede A-S, Paul J-F, Harrison N, Kucernak Aet al., 2015,

  Electrochemical Characterization and Quantified Surface Termination Obtained by Low Energy Ion Scattering and X-ray Photoelectron Spectroscopy of Orthorhombic and Rhombohedral LaMnO3 Powders

  , JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 119, Pages: 12209-12217, ISSN: 1932-7447
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  • Citations: 17
• JOURNAL ARTICLE
  Webster R, Bernasconi L, Harrison NM, 2015,

  Optical properties of alkali halide crystals from all-electron hybrid TD-DFT calculations.

  , Journal of Chemical Physics, Vol: 142, Pages: 214705-214705, ISSN: 1089-7690

  We present a study of the electronic and optical properties of a series of alkali halide crystals AX, with A = Li, Na, K, Rb and X = F, Cl, Br based on a recent implementation of hybrid-exchange time-dependent density functional theory (TD-DFT) (TD-B3LYP) in the all-electron Gaussian basis set code CRYSTAL. We examine, in particular, the impact of basis set size and quality on the prediction of the optical gap and exciton binding energy. The formation of bound excitons by photoexcitation is observed in all the studied systems and this is shown to be correlated to specific features of the Hartree-Fock exchange component of the TD-DFT response kernel. All computed optical gaps and exciton binding energies are however markedly below estimated experimental and, where available, 2-particle Green's function (GW-Bethe-Salpeter equation, GW-BSE) values. We attribute this reduced exciton binding to the incorrect asymptotics of the B3LYP exchange correlation ground state functional and of the TD-B3LYP response kernel, which lead to a large underestimation of the Coulomb interaction between the excited electron and hole wavefunctions. Considering LiF as an example, we correlate the asymptotic behaviour of the TD-B3LYP kernel to the fraction of Fock exchange admixed in the ground state functional cHF and show that there exists one value of cHF (∼0.32) that reproduces at least semi-quantitatively the optical gap of this material.

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• JOURNAL ARTICLE
  Tseng H-H, Serri M, Harrison NM, Heutz Set al., 2015,

  Thin film properties of tetracyanoquinodimethane (TCNQ) with novel templating effects

  , JOURNAL OF MATERIALS CHEMISTRY C, Vol: 3, Pages: 8694-8699, ISSN: 2050-7526
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  • Citations: 6
• JOURNAL ARTICLE
  Martinez-Casado R, Usvyat D, Mallia G, Maschio L, Casassa S, Ellis J, Schuetz M, Harrison NMet al., 2014,

  Diffraction of helium on MgO(100) surface calculated from first-principles

  , PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 16, Pages: 21106-21113, ISSN: 1463-9076
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  • Citations: 8
• JOURNAL ARTICLE
  Patel M, Sanches FF, Mallia G, Harrison NMet al., 2014,

  A quantum mechanical study of water adsorption on the (110) surfaces of rutile SnO2 and TiO2: investigating the effects of intermolecular interactions using hybrid-exchange density functional theory

  , PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 16, Pages: 21002-21015, ISSN: 1463-9076
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  • Citations: 12
• JOURNAL ARTICLE
  Tomic S, Bernasconi L, Searle BG, Harrison NMet al., 2014,

  Electronic and Optical Structure of Wurtzite CuInS2

  , JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 118, Pages: 14478-14484, ISSN: 1932-7447
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  • Citations: 27
• JOURNAL ARTICLE
  Sanches FF, Mallia G, Liborio L, Diebold U, Harrison NMet al., 2014,

  Hybrid exchange density functional study of vicinal anatase TiO2 surfaces

  , PHYSICAL REVIEW B, Vol: 89, ISSN: 1098-0121
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  • Citations: 10
• JOURNAL ARTICLE
  Martinez-Casado R, Usvyat D, Maschio L, Mallia G, Casassa S, Ellis J, Schuetz M, Harrison NMet al., 2014,

  Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100)

  , PHYSICAL REVIEW B, Vol: 89, ISSN: 2469-9950
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  • Citations: 11
• JOURNAL ARTICLE
  Korotana R, Mallia G, Gercsi Z, Liborio L, Harrison NMet al., 2014,

  Hybrid density functional study of structural, bonding, and electronic properties of the manganite series La1-xCaxMnO3 (x=0, 1/4, 1)

  , PHYSICAL REVIEW B, Vol: 89, ISSN: 2469-9950
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  • Citations: 7
• CONFERENCE PAPER
  Harrison N, 2014,

  Computational characterisation of catalysts in reactive environments: Phase stability, surface compostion, structure, and reaction sites

  , 247th National Spring Meeting of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727
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• JOURNAL ARTICLE
  Serri M, Wu W, Fleet LR, Harrison NM, Hirjibehedin CF, Kay CWM, Fisher AJ, Aeppli G, Heutz Set al., 2014,

  High-temperature antiferromagnetism in molecular semiconductor thin films and nanostructures

  , NATURE COMMUNICATIONS, Vol: 5, ISSN: 2041-1723
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  • Citations: 54
• JOURNAL ARTICLE
  Wu W, Harrison NM, Fisher AJ, 2013,

  Suitability of chromium phthalocyanines to test Haldane's conjecture: First-principles calculations

  , PHYSICAL REVIEW B, Vol: 88, ISSN: 2469-9950
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  • Citations: 4
• JOURNAL ARTICLE
  Sanches FF, Mallia G, Harrison NM, 2013,

  Simulating constant current STM images of the rutile TiO<inf>2</inf>(110) surface for applications in solar water splitting

  , Materials Research Society Symposium Proceedings, Vol: 1494, Pages: 339-344, ISSN: 0272-9172

  Solar water splitting has shown promise as a source of environmentally friendly hydrogen fuel. Understanding the interactions between semiconductor surfaces and water is essential to improve conversion efficiencies of water splitting systems. TiO2has been widely adopted as a reference material and rutile surfaces have been studied experimentally and theoretically. Scanning Tunneling Microscopy (STM) is commonly used to study surfaces, as it probes the atomic and electronic structure of the surface layer. A systematic and transferable method to simulate constant current STM images using local atomic basis set methods is reported. This consists of adding more diffuse p and d functions to the basis sets of surface O and Ti atoms, in order to describe the long range tails of the conduction and valence bands (and, thus, the vacuum above the surface). The rutile TiO2(HO) surface is considered as a case study. © 2013 Materials Research Society.

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  • Citations: 3
• JOURNAL ARTICLE
  Wu W, Harrison NM, Fisher AJ, 2013,

  p-orbital nanomagnetism in an organic chain magnet

  , PHYSICAL REVIEW B, Vol: 88, ISSN: 1098-0121
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  • Citations: 8
• JOURNAL ARTICLE
  Refson K, Montanari B, Mitev PD, Hermansson K, Harrison NMet al., 2013,

  Comment on "First-principles study of the influence of (110)-oriented strain on the ferroelectric properties of rutile TiO2"

  , PHYSICAL REVIEW B, Vol: 88, ISSN: 1098-0121
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  • Citations: 5
• JOURNAL ARTICLE
  Zuehlsdorff TJ, Hine NDM, Spencer JS, Harrison NM, Riley DJ, Haynes PDet al., 2013,

  Linear-scaling time-dependent density-functional theory in the linear response formalism

  , JOURNAL OF CHEMICAL PHYSICS, Vol: 139, ISSN: 0021-9606
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  • Citations: 35
• JOURNAL ARTICLE
  Wu W, Harrison NM, Fisher AJ, 2013,

  Electronic structure and exchange interactions in cobalt-phthalocyanine chains

  , PHYSICAL REVIEW B, Vol: 88, ISSN: 2469-9950
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  • Citations: 19
• CONFERENCE PAPER
  Korotana R, Mallia G, Gercsi Z, Harrison NMet al., 2013,

  A hybrid-exchange density functional study of Ca-doped LaMnO3

  , 12th Joint MMM-Intermag Conference, Publisher: AMER INST PHYSICS, ISSN: 0021-8979
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  • Citations: 3
• JOURNAL ARTICLE
  Mukhopadhyay S, Finnis MW, Harrison NM, 2013,

  Electronic structures and phonon free energies of LaCoO3 using hybrid-exchange density functional theory

  , PHYSICAL REVIEW B, Vol: 87, ISSN: 1098-0121
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  • Citations: 19

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