Publications

Search or filter publications

Search publications Search

Filter by type:

Filter by publication type

• Book
• Book chapter
• Conference paper
• Journal article
• Patent
• Report
• Software

Filter by year:

Filter from 2016201520142013201220112010200920082007 to Filter to 2016201520142013201220112010200920082007

---

Search results

• 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
  • Author Web Link
  • Open Access Link
  • Cite
  • Citations: 32
• 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
  • Author Web Link
  • Cite
  • Citations: 19
• Journal article
  Wu W, Rochford LA, Felton S, Wu Z, Yang JL, Heutz S, Aeppli G, Jones TS, Harrison NM, Fisher AJet al., 2013,

  Magnetic properties of copper hexadecaphthalocyanine (F₁₆CuPc) thin films and powders

  , JOURNAL OF APPLIED PHYSICS, Vol: 113, ISSN: 0021-8979
  • Author Web Link
  • Open Access Link
  • Cite
  • Citations: 15
• 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
  • Author Web Link
  • Cite
  • Citations: 25
• Journal article
  Parkes M, Refson K, d'Avezac M, Offer G, Brandon N, Harrison Net al., 2013,

  Determining Surface Chemistry and Vibrational Properties of SOFC Anode Materials Through <i>ab initio</i> Calculations

  , SOLID OXIDE FUEL CELLS 13 (SOFC-XIII), Vol: 57, Pages: 2419-2427, ISSN: 1938-5862
  • Author Web Link
  • Cite
  • Citations: 2
• Journal article
  Risplendi F, Cicero G, Mallia G, Harrison NMet al., 2013,

  A quantum-mechanical study of the adsorption of prototype dye molecules on rutile-TiO₂(110): a comparison between catechol and isonicotinic acid

  , PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 15, Pages: 235-243, ISSN: 1463-9076
  • Author Web Link
  • Cite
  • Citations: 19
• Journal article
  Mukhopadhyay S, Harrison NM, 2012,

  Influence of background carriers on magnetic properties of Mn-doped dilute magnetic Si

  , JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, Vol: 324, Pages: 3748-3753, ISSN: 0304-8853
  • Author Web Link
  • Open Access Link
  • Cite
  • Citations: 4
• Conference paper
  Harrison N, 2012,

  Predictive modeling of solar adsorber materials: Structure, equilibrium defect concentrations, optical and vibrational spectra

  , 244th National Fall Meeting of the American-Chemical-Society (ACS), Publisher: AMER CHEMICAL SOC, ISSN: 0065-7727
  • Author Web Link
  • Cite
• Journal article
  Patel M, Mallia G, Liborio L, Harrison NMet al., 2012,

  Water adsorption on rutile TiO₂(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional study

  , PHYSICAL REVIEW B, Vol: 86, ISSN: 2469-9950
  • Author Web Link
  • Open Access Link
  • Cite
  • Citations: 22
• Journal article
  Ahmad EA, Mallia G, Kramer D, Tileli V, Kucernak AR, Harrison NMet al., 2012,

  Comment on "2D Atomic Mapping of Oxidation States in Transition Metal Oxides by Scanning Transmission Electron Microscopy and Electron Energy-Loss Spectroscopy"

  , PHYSICAL REVIEW LETTERS, Vol: 108, ISSN: 0031-9007
  • Author Web Link
  • Open Access Link
  • Cite
  • Citations: 7
• Journal article
  Ferretti A, Mallia G, Martin-Samos L, Bussi G, Ruini A, Montanari B, Harrison NMet al., 2012,

  <i>Ab initio</i> complex band structure of conjugated polymers: Effects of hydrid density functional theory and <i>GW</i> schemes

  , PHYSICAL REVIEW B, Vol: 85, ISSN: 2469-9950
  • Author Web Link
  • Open Access Link
  • Cite
  • Citations: 35
• Journal article
  Liborio L, Chew SC, Harrison N, 2012,

  Atomic structure of the (001) surface of CuGaSe₂

  , SURFACE SCIENCE, Vol: 606, Pages: 496-504, ISSN: 0039-6028
  • Author Web Link
  • Open Access Link
  • Cite
  • Citations: 4
• Conference paper
  Wu W, Fisher AJ, Harrison NM, Wang H, Wu Z, Gardener J, Heutz S, Jones T, Aeppli Get al., 2012,

  Theoretical modeling of the electronic structure and exchange interactions in Cu(II)Pc

  , International Conference on Strongly Correlated Electron Systems (SCES), Publisher: IOP PUBLISHING LTD, ISSN: 1742-6588
  • Author Web Link
  • Cite
  • Citations: 1
• Conference paper
  Bernasconi L, Webster R, Tomic S, Harrison NMet al., 2012,

  Optical response of extended systems from time-dependent Hartree-Fock and time-dependent density-functional theory

  , 3rd Workshop on Theory, Modelling and Computational Methods for Semiconductor Materials and Nanostructures (TMCS), Publisher: IOP PUBLISHING LTD, ISSN: 1742-6588
  • Author Web Link
  • Cite
  • Citations: 9
• Conference paper
  Risplendi F, Cicero G, Mallia G, Bernasconi L, Harrison Net al., 2012,

  A quantum-mechanical study of ZnO and TiO2 based DSC

  , APS March Meeting 2012, Publisher: American Physical Society

  Since the pioneering work of Graetzel, Dye Sensitized Cells (DSCs) have attracted great attention as cheap and effective solar power devices based on wide bandgap metal oxide electrode. Optimization of the DSC is a challenging task as it is a highly complex interacting molecular system. Surface properties of the metal-oxide and proper sensitization with dyes may strongly affect the efficiency. Optimizated DSCs based on TiO2 photoanodes and organic dye have reached conversion efficiency of about 10{\%} whereas the efficiency of ZnO based DSC has been found to be much lower, although this material has photochemical properties similar to TiO2, in general due to the nature of the binding between sensitizer and semiconductor. For this reason understanding how anchoring groups interact with the metal-oxide is fundamental to shed light on the different behaviour of these materials in DSC. Aim of this work is to address the binding of small organic sensitizers, such as catechol and isonicotinic acid molecules, to TiO2 and ZnO surfaces, in terms of geometry, stability, electronic structure and absorption properties. To this end, we employed quantum-mechanical simulations based on hybrid DFT and hybrid TDDFT.

  • Abstract
  • Publisher Web Link
  • Cite
• Journal article
  Ahmad EA, Liborio L, Kramer D, Mallia G, Kucernak AR, Harrison NMet al., 2011,

  Thermodynamic stability of LaMnO₃ and its competing oxides: A hybrid density functional study of an alkaline fuel cell catalyst

  , PHYSICAL REVIEW B, Vol: 84, ISSN: 2469-9950
  • Author Web Link
  • Open Access Link
  • Cite
  • Citations: 37
• Journal article
  Wu W, Fisher AJ, Harrison NM, 2011,

  Theoretical modeling of the electronic structure and exchange interactions in a Cu(II)Pc one-dimensional chain

  , PHYSICAL REVIEW B, Vol: 84, ISSN: 2469-9950
  • Author Web Link
  • Open Access Link
  • Cite
  • Citations: 20
• Journal article
  Bush IJ, Tomic S, Searle BG, Mallia G, Bailey CL, Montanari B, Bernasconi L, Carr JM, Harrison NMet al., 2011,

  Parallel implementation of the <i>ab initio</i> CRYSTAL program: electronic structure calculations for periodic systems

  , PROCEEDINGS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, Vol: 467, Pages: 2112-2126, ISSN: 1364-5021
  • Author Web Link
  • Open Access Link
  • Cite
  • Citations: 32
• Journal article
  Bernasconi L, Tomic S, Ferrero M, Rerat M, Orlando R, Dovesi R, Harrison NMet al., 2011,

  First-principles optical response of semiconductors and oxide materials

  , PHYSICAL REVIEW B, Vol: 83, ISSN: 1098-0121
  • Author Web Link
  • Open Access Link
  • Cite
  • Citations: 44
• Journal article
  Scaranto J, Mallia G, Harrison NM, 2011,

  An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile TiO₂(110) surface

  , COMPUTATIONAL MATERIALS SCIENCE, Vol: 50, Pages: 2080-2086, ISSN: 0927-0256
  • Author Web Link
  • Open Access Link
  • Cite
  • Citations: 45
• Journal article
  Liborio LM, Bailey CL, Mallia G, Tomic S, Harrison NMet al., 2011,

  Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS₂

  , JOURNAL OF APPLIED PHYSICS, Vol: 109, ISSN: 0021-8979
  • Author Web Link
  • Open Access Link
  • Cite
  • Citations: 32
• Journal article
  Martinez-Casado R, Mallia G, Usvyat D, Maschio L, Casassa S, Schuetz M, Harrison NMet al., 2011,

  Periodic quantum mechanical simulation of the He-MgO(100) interaction potential

  , JOURNAL OF CHEMICAL PHYSICS, Vol: 134, ISSN: 0021-9606
  • Author Web Link
  • Open Access Link
  • Cite
  • Citations: 30
• Journal article
  Martinez-Casado R, Mallia G, Usvyat D, Maschio L, Casassa S, Schuetz M, Harrison NMet al., 2011,

  He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi <i>ab initio</i> potential

  , PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 13, Pages: 14750-14757, ISSN: 1463-9076
  • Author Web Link
  • Open Access Link
  • Cite
  • Citations: 9
• Journal article
  Martinez-Casado R, Mallia G, Harrison NM, 2011,

  <i>Ab initio</i> calculation of the MgO(100) interaction with He and Ne: a HF+MP2 and HF+MP2(B3LYP) comparison

  , CHEMICAL COMMUNICATIONS, Vol: 47, Pages: 11630-11632, ISSN: 1359-7345
  • Author Web Link
  • Open Access Link
  • Cite
  • Citations: 1
• Conference paper
  Patel M, Mallia G, Liborio L, Harrison NMet al., 2011,

  A Hybrid Density Functional Study of Water Adsorption on Rutile TiO2(110) for Applications in Solar Hydrogen Production

  , http://www.nsti.org/procs/Nanotech2011v1/9/W3.183, Nanotech 2011, Publisher: NSTI

  Theoretical and experimental methods are adopted in order to gain further understanding of photocatalytic water splitting over the semiconductor TiO2. Periodic density functional theory calculations are used to study the adsorption of water on the rutile TiO2(110) surface. Results of studying the influence of acidic surface species on the energetics of the system are compared with new experimental measurements of the kinetics (using transient absorption spectroscopy) and photocurrent (photoelectrochemical set-up) as a function of pH.

  • Abstract
  • Publisher Web Link
  • Open Access Link
  • Cite
• Journal article
  Martinez-Casado R, Mallia G, Harrison NM, 2011,

  An alternative approach for the calculation of correlation energy in periodic systems: a hybrid MP2(B3LYP) study of the He-MgO(100) interaction

  , CHEMICAL COMMUNICATIONS, Vol: 47, Pages: 4385-4387, ISSN: 1359-7345
  • Author Web Link
  • Open Access Link
  • Cite
  • Citations: 6
• Journal article
  De Fusco GC, Montanari B, Harrison NM, 2010,

  Half-metallicity in the ferrimagnet Nb(TCNE)₂ from first principles

  , PHYSICAL REVIEW B, Vol: 82, ISSN: 1098-0121
  • Author Web Link
  • Open Access Link
  • Cite
  • Citations: 14
• Journal article
  Kaur R, Mallia G, Harrison NM, 2010,

  A hybrid exchange density functional study of CrO<inf>2</inf> as a spin polarised material for spintronics

  , Nanotechnology 2010: Electronics, Devices, Fabrication, MEMS, Fluidics and Computational - Technical Proceedings of the 2010 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2010, Vol: 2, Pages: 613-616

  Hybrid exchange density functional theory calculations have been carried out to investigate the effects of strain due to a distortion of the lattice parameter(s) on the electronic properties of CrO2, a half metallic ferromagnet. The variation in the density of states near the Fermi level for the majority spin states and the bandgap in the minority spin channel are reported. Understanding such variations is vital to study interface properties of heterostructures based on CrO2.

  • Abstract
  • Cite
• Journal article
  Virk N, Montanari B, Harrison NM, 2010,

  Ab-initio investigation of graphane

  , Nanotechnology 2010: Advanced Materials, CNTs, Particles, Films and Composites - Technical Proceedings of the 2010 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2010, Vol: 1, Pages: 296-299

  First-principles calculations employing the hybrid exchange functional B3LYP are used to determine the structural parameters, electronic structure and associated properties of a graphene sheet, graphane chair and graphane boat confirmations. Graphane is found to have a band gap corresponding to an electronic insulator at room temperature. The relative performance of the B3LYP functional in comparison to calculations employing generalized gradient approximations (PBE) is also assessed. The B3LYP functional finds the band gap to be almost double that predicted by PBE methods. The choice of functional is found to be insignificant in the determination of the structural parameters.

  • Abstract
  • Cite
  • Citations: 3
• Book chapter
  Bailey CL, Mukhopadhyay S, Wander A, Searle B, Harrison Net al., 2010,

  Predictive Modelling of Aluminium Fluoride Surfaces

  , Functionalized Inorganic Fluorides, Editors: Tressaud, Publisher: Wiley, ISBN: 9780470740507
  • Publisher Web Link
  • Cite

This data is extracted from the Web of Science and reproduced under a licence from Thomson Reuters. You may not copy or re-distribute this data in whole or in part without the written consent of the Science business of Thomson Reuters.