Publications
330 results found
Scaranto J, Mallia G, Giorgianni S, et al., 2006, A quantum-mechanical study of the vinyl fluoride adsorbed on the rutile TiO<sub>2</sub>(110) surface, SURFACE SCIENCE, Vol: 600, Pages: 305-317, ISSN: 0039-6028
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- Citations: 25
Koudriachova MV, Harrison NM, 2006, Li sites and phase stability in TiO<sub>2</sub>-anatase and Zr-doped TiO<sub>2</sub>-anatase, JOURNAL OF MATERIALS CHEMISTRY, Vol: 16, Pages: 1973-1977, ISSN: 0959-9428
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- Citations: 25
Wander A, Bailey CL, Mukhopadhyay S, et al., 2006, <i>Ab initio</i> studies of aluminium fluoride surfaces, JOURNAL OF MATERIALS CHEMISTRY, Vol: 16, Pages: 1906-1910, ISSN: 0959-9428
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- Citations: 24
Chan JA, Montanari BM, Harrison NM, 2006, Ferromagnetism in defective Rh-C60 and the influence of hydrogen, Carbon-based magnetism: an overview of the magnetism of metal free carbon-based compounds and materials, Editors: Makarova, Palacio, Makarova, Palacio, London, Publisher: Elsevier, Pages: 523-540, ISBN: 9780444519474
Wander A, Searle BG, Bailey CL, et al., 2005, Composition and structure of the α-AIF<sub>3</sub>(0001) surface, JOURNAL OF PHYSICAL CHEMISTRY B, Vol: 109, Pages: 22935-22938, ISSN: 1520-6106
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- Citations: 25
Pashchenko V, Brendel B, Wolf B, et al., 2005, Synthesis, structure and magnetic properties of a novel linear Cu<SUP>II</SUP>-trimer complex, EUROPEAN JOURNAL OF INORGANIC CHEMISTRY, Pages: 4617-4625, ISSN: 1434-1948
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- Citations: 28
Gay ID, Harrison NM, 2005, A density functional study of water and methanol chemisorption on MgO(110), SURFACE SCIENCE, Vol: 591, Pages: 13-22, ISSN: 0039-6028
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- Citations: 26
Harrison NM, 2005, A special issue in honour of Professor Victor Saunders - Introduction, Publisher: TAYLOR & FRANCIS LTD, Pages: 2459-2459, ISSN: 0026-8976
Chan JA, Montanari B, Chan WL, et al., 2005, Hybrid density functional study of organic magnetic crystals:: bi-metallic Cr<SUP>III</SUP> cyanides and rhombohedral C<sub>60</sub>, MOLECULAR PHYSICS, Vol: 103, Pages: 2573-2585, ISSN: 0026-8976
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- Citations: 11
Wilson NC, Russo SP, Muscat J, et al., 2005, High-pressure phases of FeTiO<sub>3</sub> from first principles -: art. no. 024110, PHYSICAL REVIEW B, Vol: 72, ISSN: 1098-0121
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- Citations: 35
Lindsay R, Wander A, Ernst A, et al., 2005, Revisiting the surface structure of TiO<sub>2</sub>(110):: A quantitative low-energy electron diffraction study -: art. no. 246102, PHYSICAL REVIEW LETTERS, Vol: 94, ISSN: 0031-9007
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- Citations: 139
Rose M, Harrison N, Greaves A, et al., 2005, Dioxins and polychlorinated biphenyls (PCDD/Fs and PCBs) in food from farms close to foot and mouth disease animal pyres, JOURNAL OF ENVIRONMENTAL MONITORING, Vol: 7, Pages: 378-383, ISSN: 1464-0325
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- Citations: 5
Wilson NC, Muscat J, Mkhonto D, et al., 2005, Structure and properties of ilmenite from first principles, PHYSICAL REVIEW B, Vol: 71, ISSN: 1098-0121
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- Citations: 99
Chan JA, Montanari B, Gale JD, et al., 2005, Magnetic properties of polymerized C<sub>60</sub>:: The influence of defects and hydrogen (vol B 70, art no 041403(R), 2004) -: art. no. 049901, PHYSICAL REVIEW B, Vol: 71, ISSN: 2469-9950
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- Citations: 1
Wander A, Bailey CL, Searle BG, et al., 2005, Identification of possible Lewis acid sites on the β-AlF<sub>3</sub>(100) surface:: an <i>ab initio</i> total energy study, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol: 7, Pages: 3989-3993, ISSN: 1463-9076
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- Citations: 29
Koudriachova MV, de Leeuw SW, Harrison NM, 2004, First-principles study of H intercalation in rutile TiO<sub>2</sub> -: art. no. 165421, PHYSICAL REVIEW B, Vol: 70, ISSN: 1098-0121
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- Citations: 50
Feng XB, Harrison NM, 2004, Magnetic coupling constants from a hybrid density functional with 35% Hartree-Fock exchange, PHYSICAL REVIEW B, Vol: 70, ISSN: 2469-9950
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- Citations: 91
Sousa C, de Graaf C, Lopez N, et al., 2004, <i>Ab inito</i> theory of magnetic interactions at surfaces, Meeting on Biological Surfaces and Interfaces, Publisher: IOP Publishing Ltd, Pages: S2557-S2574, ISSN: 0953-8984
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- Citations: 15
Chan JA, Montanari B, Gale JD, et al., 2004, Magnetic properties of polymerized C<sub>60</sub>:: The influence of defects and hydrogen -: art. no. 041403, PHYSICAL REVIEW B, Vol: 70, ISSN: 1098-0121
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- Citations: 67
Jorge G, Jaime M, Harrison N, et al., 2004, High magnetic field magnetization and specific heat of the 2D spin-dimer system SrCu<sub>2</sub>(BO<sub>3</sub>)<sub>2</sub>, 6th Latin American Workshop on Magnetism Magnetic Materials and their Applications (VI LAW3M), Publisher: ELSEVIER SCIENCE SA, Pages: 90-92, ISSN: 0925-8388
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- Citations: 6
Feng XB, Harrison NM, 2004, Electronic structure of CaCuO<sub>2</sub> from the B3LYP hybrid density functional -: art. no. 132502, PHYSICAL REVIEW B, Vol: 69, ISSN: 2469-9950
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- Citations: 37
Schmidt M, Ratcliff W, Radaelli PG, et al., 2004, Spin singlet formation in MgTi<sub>2</sub>O<sub>4</sub>:: Evidence of a helical dimerization pattern -: art. no. 056402, PHYSICAL REVIEW LETTERS, Vol: 92, ISSN: 0031-9007
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- Citations: 174
Koudriachova MV, de Leeuw SW, Harrison NM, 2004, Orthorhombic distortion on Li intercalation in anatase, PHYSICAL REVIEW B, Vol: 69, ISSN: 1098-0121
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- Citations: 70
Muñoz D, Harrison NM, Illas F, 2004, Electronic and magnetic structure of LaMnO<sub>3</sub> from hybrid periodic density-functional theory -: art. no. 085115, PHYSICAL REVIEW B, Vol: 69, ISSN: 2469-9950
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- Citations: 111
Montanari B, Harrison NM, 2004, Pressure-induced instabilities in bulk TiO<sub>2</sub> rutile, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 16, Pages: 273-292, ISSN: 0953-8984
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- Citations: 44
Feng XB, Harrison NM, 2004, Metal-insulator and magnetic transition of NiO at high pressures, PHYSICAL REVIEW B, Vol: 69, ISSN: 2469-9950
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- Citations: 56
Koudriachova MV, Harrison NM, de Leeuw S, 2004, First principles predictions for intercalation behaviour, Solid State Ionics, Vol: 175, Pages: 829-834, ISSN: 0167-2738
Koudriachova MV, Harrison NM, de Leeuw SW, 2004, Hydrogen intercalation sites in rutile predicted from ab initio calculations, HYDROGEN IN SEMICONDUCTORS, Vol: 813, Pages: 149-154, ISSN: 0272-9172
Lindsay R, Michelangeli E, Daniels BG, et al., 2003, Surface to bulk charge transfer at an alkali metal/metal oxide interface, SURFACE SCIENCE, Vol: 547, Pages: L859-L864, ISSN: 0039-6028
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- Citations: 22
Wander A, Bush IJ, Harrison NM, 2003, Stability of rocksalt polar surfaces:: An <i>ab initio</i> study of MgO(111) and NiO(111) -: art. no. 233405, PHYSICAL REVIEW B, Vol: 68, ISSN: 2469-9950
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- Citations: 104
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