Imperial College London

Nicholas M Harrison

Faculty of Natural SciencesDepartment of Chemistry

Chair of Computational Materials Science
 
 
 
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Contact

 

+44 (0)20 7594 5884nicholas.harrison Website

 
 
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Location

 

B339Bessemer BuildingSouth Kensington Campus

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Summary

 

Publications

Publication Type
Year
to

217 results found

Harrison NM, Maxted J, Harrison NM, Modelling pathways for the rapid transfer to, and adoption of, emergent renewable energy technologies in African cities., Association of American Geographers Annual Meeting

CONFERENCE PAPER

Tautschnig MP, Harrison NM, Finnis MW, 2017, A model for time-dependent grain boundary diffusion of ions and electrons through a film or scale, with an application to alumina, ACTA MATERIALIA, Vol: 132, Pages: 503-516, ISSN: 1359-6454

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

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

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

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

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

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

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

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: 1932-7455

Catalytic activity of perovskites for oxygen reduction (ORR) wasrecently correlated with bulk d-electron occupancy of the transition metal. Weexpand on the resultant model, which successfully reproduces the high activity ofLaMnO3 relative to other perovskites, by addressing catalyst surface morphology asan important aspect of the optimal ORR catalyst. The nature of reaction sites onlow index surfaces of orthorhombic (Pnma) LaMnO3 is established from FirstPrinciples. The adsorption of O2 is markedly influenced by local geometry andstrong electron correlation. Only one of the six reactions sites that result from experimentally confirmed symmetry-breakingJahn−Teller distortions is found to bind O2 with an intermediate binding energy while facilitating the formation of superoxide, animportant ORR intermediate in alkaline media. As demonstrated here for LaMnO3, rational design of the catalyst morphology topromote specific active sites is a highly effective optimization strategy for advanced functional ORR catalysts.

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

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

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

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

JOURNAL ARTICLE

Tautschnig MP, Blanca-Romero A, Patel M, Harrison NMet al., 2015, Study of corrosion scale formation from quantum mechanics simulations to a continuum model

CONFERENCE PAPER

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

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.

JOURNAL ARTICLE

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

CONFERENCE PAPER

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

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

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

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

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

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

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

JOURNAL ARTICLE

Ahmad EA, Mallia G, Kramer D, Kucernak AR, Harrison NMet al., 2013, The stability of LaMnO3 surfaces: a hybrid exchange density functional theory study of an alkaline fuel cell catalyst, JOURNAL OF MATERIALS CHEMISTRY A, Vol: 1, Pages: 11152-11162, ISSN: 2050-7488

JOURNAL ARTICLE

Ahmad EA, Mallia G, Kramer D, Kucernak AR, Harrison NMet al., 2013, Erratum: The stability of LaMnO3 surfaces: A hybrid exchange density functional theory study of an alkaline fuel cell catalyst (Journal of Materials Chemistry A (2013) (DOI:10.1039/c3ta11382e)), Journal of Materials Chemistry A, Vol: 1, ISSN: 2050-7488

JOURNAL ARTICLE

Huesges Z, Mueller C, Paulus B, Hough C, Harrison N, Kemnitz Eet al., 2013, Characterising MgF2 surfaces with CO adsorption calculations, SURFACE SCIENCE, Vol: 609, Pages: 73-77, ISSN: 0039-6028

JOURNAL ARTICLE

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

CONFERENCE PAPER

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

JOURNAL ARTICLE

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