Imperial College London
Portrait Picture

Nicholas M Harrison

Faculty of Natural Sciences, Department of Chemistry

Chair of Computational Materials Science
 
 
 
//

Contact

 

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

 
 
//

Location

 

401LMolecular Sciences Research HubWhite City Campus

//

Summary

 

Publications

Publication Type
Year
to

330 results found

Collins DR, Smith W, Harrison NM, Forester TRet al., 1996, Molecular dynamics study of TiO2 microclusters, JOURNAL OF MATERIALS CHEMISTRY, Vol: 6, Pages: 1385-1390, ISSN: 0959-9428

Journal article

Pandey R, Causa M, Harrison NM, Seel Met al., 1996, The high-pressure phase transitions of silicon and gallium nitride: A comparative study of Hartree-Fock and density functional calculations, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 8, Pages: 3993-4000, ISSN: 0953-8984

Journal article

Mackrodt WC, Harrison NM, Saunders VR, Allan NL, Towler MDet al., 1996, Direct evidence of O(p) holes in Li-doped NiO from Hartree-Fock calculations, CHEMICAL PHYSICS LETTERS, Vol: 250, Pages: 66-70, ISSN: 0009-2614

Journal article

Harrison NM, 1996, The Quantum Theory of Periodic Systems on Modern Computers, Quantum Mechanical Ab Initio Calculation of the Properties of Crystalline Materials, Editors: Pisani, Publisher: Springer Verlag

Book chapter

Harrison NM, 1996, FIRST PRINCIPLES SIMULATION OF OXIDE MATERIALS., Publisher: INT UNION CRYSTALLOGRAPHY, Pages: C92-C92, ISSN: 2053-2733

Conference paper

TOWLER MD, HARRISON NM, MCCARTHY MI, 1995, AB-INITIO STUDY OF THE SURFACE AND INTERFACIAL PROPERTIES OF A LAYERED MGO/NIO FILM, PHYSICAL REVIEW B, Vol: 52, Pages: 5375-5384, ISSN: 0163-1829

Journal article

Towler MD, Allan NL, Harrison NM, Saunders VR, Mackrodt WCet al., 1995, Localised electron behaviour within band theory: a Hartree-Fock description of MxMg{1-x}O (M=Mn,Ni), J. Phys CM, Vol: 7

Journal article

PANDEY R, JAFFE JE, HARRISON NM, 1994, AB-INITIO STUDY OF HIGH-PRESSURE PHASE-TRANSITION IN GAN, JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol: 55, Pages: 1357-1361, ISSN: 0022-3697

Journal article

ORLANDO R, DOVESI R, AZAVANT P, HARRISON NM, SAUNDERS VRet al., 1994, A SUPER-CELL APPROACH FOR THE STUDY OF LOCALIZED DEFECTS IN SOLIDS - CARBON SUBSTITUTION IN BULK SILICON, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 6, Pages: 8573-8583, ISSN: 0953-8984

Journal article

TOWLER MD, ALLAN NL, HARRISON NM, SAUNDERS VR, MACKRODT WC, APRA Eet al., 1994, AB-INITIO STUDY OF MNO AND NIO, PHYSICAL REVIEW B, Vol: 50, Pages: 5041-5054, ISSN: 2469-9950

Journal article

SCAMEHORN CA, HARRISON NM, MCCARTHY MI, 1994, WATER CHEMISTRY ON SURFACE DEFECT SITES - CHEMIDISSOCIATION VERSUS PHYSISORPTION ON MGO(001), JOURNAL OF CHEMICAL PHYSICS, Vol: 101, Pages: 1547-1554, ISSN: 0021-9606

Journal article

JAFFE JE, HARRISON NM, HESS AC, 1994, AB-INITIO STUDY OF ZNO (101(BAR)0) SURFACE RELAXATION, PHYSICAL REVIEW B, Vol: 49, Pages: 11153-11158, ISSN: 2469-9950

Journal article

MCCARTHY MI, HARRISON NM, 1994, AB-INITIO DETERMINATION OF THE BULK PROPERTIES OF MGO, PHYSICAL REVIEW B, Vol: 49, Pages: 8574-8582, ISSN: 0163-1829

Journal article

MACKRODT WC, HARRISON NM, SAUNDERS VR, ALLAN NL, TOWLER MD, APRA E, DOVESI Ret al., 1993, AB-INITIO HARTREE-FOCK CALCULATIONS OF CAO, VO, MNO AND NIO, MEETING ON DIFFUSION PROCESSES IN TRANSITION METAL OXIDES, Publisher: TAYLOR & FRANCIS LTD, Pages: 653-666, ISSN: 0141-8610

Conference paper

MCCARTHY MI, HESS AC, HARRISON NM, SAUNDERS VRet al., 1993, A STUDY OF THE ENERGETICS OF THE CL2/MGO(001) INTERFACE USING CORRELATION CORRECTED PERIODIC HARTREE-FOCK THEORY, JOURNAL OF CHEMICAL PHYSICS, Vol: 98, Pages: 6387-6391, ISSN: 0021-9606

Journal article

DOVESI R, ROETTI C, FREYRIAFAVA C, APRA E, SAUNDERS VR, HARRISON NMet al., 1992, ABINITIO HARTREE-FOCK TREATMENT OF IONIC AND SEMIIONIC COMPOUNDS - STATE-OF-THE-ART, PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES, Vol: 341, Pages: 203-210, ISSN: 0962-8428

Journal article

HARRISON NM, SAUNDERS VR, APRA E, CAUSA M, DOVESI Ret al., 1992, CORRELATION FUNCTIONAL ESTIMATES OF THE DISPERSION INTERACTION IN SEMI-IONIC COMPOUNDS, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 4, Pages: L261-L264, ISSN: 0953-8984

Journal article

HARRISON NM, SAUNDERS VR, 1992, THE STRUCTURAL-PROPERTIES OF BETA-MGCL2 - AN ABINITIO STUDY, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 4, Pages: 3873-3882, ISSN: 0953-8984

Journal article

Harrison NM, 1992, High Performance Graphics in Surface Science, Seeing is Believing, Editors: Vdensky, Holloway, Publisher: Adam Hilger Ltd

Book chapter

HARRISON NM, LESLIE M, 1992, THE DERIVATION OF SHELL-MODEL POTENTIALS FOR MGCL2 FROM AB-INITIO THEORY, 1991 ANNUAL CONF OF THE COLLABORATE COMPUTATIONAL PROJECT OF THE UKS SCIENCE AND ENGINEERING RESEARCH COUNCILS : MODELLING SOLIDS AND THEIR SURFACES, Publisher: GORDON BREACH SCI PUBL LTD, Pages: 171-174, ISSN: 0892-7022

Conference paper

HARRISON NM, 1992, THE USE OF HIGH-PERFORMANCE GRAPHICS WORKSTATIONS FOR SURFACE SCIENCE, CONF ON GRAPHICS IN SURFACE SCIENCE, Publisher: ADAM HILGER LTD, Pages: 11-25

Conference paper

Harrison NM, 1991, A Symmetry Analysis Package for Crystals, Polymers, Slabs and Molecules, CCLRC Daresbury Laboratory Technical Report, Publisher: CCLRC, DL/SCI/TM83T

Report

HARRISON NM, DURHAM PJ, TEMMERMAN WM, 1989, ELECTRONS IN PARTIALLY ORDERED ALLOYS - AG0.5ZN0.5, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 1, Pages: 3315-3324, ISSN: 0953-8984

Journal article

JORDAN RG, ZEHNER DM, HARRISON NM, DURHAM PJ, TEMMERMAN WMet al., 1989, AN XPS INVESTIGATION OF THE ELECTRONIC-STRUCTURE IN AGZN, ZEITSCHRIFT FUR PHYSIK B-CONDENSED MATTER, Vol: 75, Pages: 291-295, ISSN: 0722-3277

Journal article

Bilen CS, Harrison N, Morantz DJ, 1979, Influence of thermal transformations on room-temperature phosphorescence of doped hexamethylol-melamine, Polymer, Vol: 20, Pages: 1515-1521, ISSN: 0032-3861

Room-temperature phosphorescence of a dopant in hexamethylolmelamine and in a related condensation resin is influenced by several physical and chemical changes involving water and condensation reactions. The latter affect the degree of cure and thus the influence of humidity on the methylol-methylol hydrogen bonding of the system. The transformations involved are investigated by thermal analysis and the results correlated with the specific effects of each transformation on phosphorescence intensity Initially, the transformations involve absorbed water and water of crystallinity. The subsequent condensation reactions producing water take place in two stages: the first reaction occurs in the molten phase, the second takes place at a higher temperature in the solid state. The two stages differ distinctly, showing endothermic and exothermic behaviour, respectively. Variations in phosphorescence intensity during high humidity exposure and drying cycles confirm the significance of absorbed water in the methylol-methylol hydrogen bonding of the system. © 1979.

Journal article

Bilen CS, Harrison N, Morantz DJ, 1978, Unusual room temperature afterglow in some crystalline organic compounds, Nature, Vol: 271, Pages: 235-237, ISSN: 0028-0836

STRONG room temperature phosphorescence studies of certain doped solid systems1-4 have shown that the characteristic phosphorescence peak wavelengths agree with those established for the corresponding dopants dissolved in 77K systems; the room temperature lifetimes being smaller by a factor of 1.5-2, depending upon the nature of the matrix. We have recently observed an unusual new phenomenon - a weak afterglow from certain of the dopant compounds including carbazole, dibenzothiophene, dibenzofuran and triphenylene when examined as pure crystalline solids. This weak afterglow has different peak wavelengths and lifetimes, but in dilute solid solution form in room temperature resin systems there is no trace of the weak afterglow properties. Melting and resolidification of these pure aromatic compounds do not affect the weak afterglow, and, after vacuum sublimation of carbazole, the afterglow is still observed from the purified product. We believe that we can rule out an impurity effect and this view is reinforced as the afterglow intensifies after recrystallisation from ethanol. As the crystals probably improve on recrystallising, the crystal quality may play a role in this phenomenon.©1978 Nature Publishing Group.

Journal article

Bilen CS, Harrison N, Morantz DJ, 1978, EFFECTS OF CRYSTALLINITY, CROSS-LINKING AND HYDROGEN BONDING ON THE STRONG ROOM TEMPERATURE PHOSPHORESCENCE OF DOPED METHYLOLMELAMINES., Mol Cryst Liq Cryst, Vol: 52, Pages: 53-62

The strong room-temperature phosphorescence of doped hexamethylolmelamine is reported. The dopant triplet emission sensitivity to differing relative humidity and to heating at various temperatures is investigated. These luminescence results correlate well with results from other thermal techniques such as TGA, DTA and DSC. Weight loss changes on heating indicate three distinct regions which are ascribed respectively to losses of absorbed water, water of crystallisation and water produced by condensation reactions, the latter generally resulting in crosslinking. The three categories of water show a complex relationship to the phosphorescence intensity of the system. An explanation of such behavior is based upon the influence of the absorbed water and the water of crystallization upon the effective hydrogen-bonding of the methylol groups present in the system, such groups being reduced in number upon cross-linking.

Journal article

Morantz DJ, Bilen CS, Harrison N, 1978, Intrinsic afterglow of crystalline melamine and a derivative resin and its role in a strong room temperature phosphorescent system, Polymer, Vol: 19, Pages: 473-474, ISSN: 0032-3861

Journal article

Tomic S, Searle BG, Wander A, Harrison NM, Dent A, Mosselmans JFW, Inglesfield JEet al., The DL EXCURV Package, The DL EXCURV Package, Publisher: STFC Daresbury Laboratory, DL-TR-2005-001

Report

Bailey CL, Wander A, Searle BG, Harrison NMet al., Implementation of Nudged Elastic Band in CRYSTAL, Dl Technical Report, Publisher: STFC Daresbury Laboratory, DL-TR-2005-003

Report

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.

Request URL: http://wlsprd.imperial.ac.uk:80/respub/WEB-INF/jsp/search-html.jsp Request URI: /respub/WEB-INF/jsp/search-html.jsp Query String: limit=30&id=00306541&person=true&page=11&respub-action=search.html