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Conference paperKoudriachova MV, Harrison NM, de Leeuw SW, 2002,
Structural deformations in lithium doped titanium dioxide
, Spring Meeting of the European-Materials-Research-Society, Publisher: ELSEVIER SCIENCE BV, Pages: 235-240, ISSN: 0927-0256- Author Web Link
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- Citations: 25
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Journal articleSwamy V, Muscat J, Gale JD, et al., 2002,
Simulation of low index rutile surfaces with a transferable variable-charge Ti-O interatomic potential and comparison with ab initio results
, SURFACE SCIENCE, Vol: 504, Pages: 115-124, ISSN: 0039-6028- Author Web Link
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- Citations: 69
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Journal articleCivalleri B, Harrison NM, 2002,
New ultrasoft pseudopotentials for the study of silicates
, MOLECULAR SIMULATION, Vol: 28, Pages: 213-237, ISSN: 0892-7022- Cite
- Citations: 9
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Conference paperJaime M, Movshovich R, Harrison N, et al., 2002,
Two energy scales in YbInCu<sub>4</sub> from specific heat in high magnetic fields
, International Conference on Strongly Correlated Electron Systems (SCES 01), Publisher: ELSEVIER, Pages: 344-345, ISSN: 0921-4526- Cite
- Citations: 5
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Journal articleGomes JRB, Illas F, Hernández NC, et al., 2002,
Surface model and exchange-correlation functional effects on the description of Pd/α-Al<sub>2</sub>O<sub>3</sub>(0001)
, JOURNAL OF CHEMICAL PHYSICS, Vol: 116, Pages: 1684-1691, ISSN: 0021-9606- Cite
- Citations: 50
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Journal articleKoudriachova MV, Harrison NM, de Leeuw SW, 2002,
Phase transformations of anatase TiO<sub>2</sub> on cation intercalation from first principles simulation.
, MODELING AND NUMERICAL SIMULATION OF MATERIALS BEHAVIOR AND EVOLUTION, Vol: 731, Pages: 149-154, ISSN: 0272-9172- Author Web Link
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- Citations: 1
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Conference paperCusters J, Gegenwart P, Geibel C, et al., 2001,
Low-temperature magnetic and transport properties of the clean NFL system YbRh<sub>2</sub>(Si<sub>1-<i>x</i></sub>Ge<i><sub>x</sub></i>)<sub>2</sub>
, 12th School on Phase Transitions and Critical Phenomena to the Scientific Community, Publisher: JAGIELLONIAN UNIV PRESS, Pages: 3211-3217, ISSN: 0587-4254- Cite
- Citations: 13
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Journal articleWander A, Harrison NM, 2001,
The stability of polar oxide surfaces: The interaction of H<sub>2</sub>O with ZnO(0001) and ZnO(000(1)over-bar)
, JOURNAL OF CHEMICAL PHYSICS, Vol: 115, Pages: 2312-2316, ISSN: 0021-9606- Cite
- Citations: 103
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Journal articleMuscat J, Wander A, Harrison NM, 2001,
On the prediction of band gaps from hybrid functional theory
, CHEMICAL PHYSICS LETTERS, Vol: 342, Pages: 397-401, ISSN: 0009-2614- Author Web Link
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- Citations: 838
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Journal articleWander A, Harrison NM, 2001,
An ab initio study of hydrogen adsorption on ZnO(10(1)over-bar0)
, JOURNAL OF PHYSICAL CHEMISTRY B, Vol: 105, Pages: 6191-6193, ISSN: 1520-6106- Cite
- Citations: 46
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Journal articleGomes JRB, Moreira IDR, Reinhardt P, et al., 2001,
The structural relaxation of the α-Al<sub>2</sub>O<sub>3</sub>(0001) - an investigation of potential errors
, CHEMICAL PHYSICS LETTERS, Vol: 341, Pages: 412-418, ISSN: 0009-2614- Cite
- Citations: 57
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Journal articleHarrison NM, 2001,
First principles simulation of surfaces and interfaces
, COMPUTER PHYSICS COMMUNICATIONS, Vol: 137, Pages: 59-73, ISSN: 0010-4655- Author Web Link
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- Citations: 14
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Journal articleWander A, Schedin F, Steadman P, et al., 2001,
Stability of polar oxide surfaces
, PHYSICAL REVIEW LETTERS, Vol: 86, Pages: 3811-3814, ISSN: 0031-9007- Author Web Link
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- Citations: 404
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Journal articleDoll K, Harrison NM, 2001,
Theoretical study of chlorine adsorption on the Ag(111) surface
, PHYSICAL REVIEW B, Vol: 63, ISSN: 1098-0121- Author Web Link
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- Citations: 60
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Journal articleDoll K, Saunders VR, Harrison NM, 2001,
Analytical Hartree-Fock gradients for periodic systems
, INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol: 82, Pages: 1-13, ISSN: 0020-7608- Author Web Link
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- Citations: 290
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Journal articleKoudriachova MV, Harrison NM, de Leeuw SW, 2001,
Effect of diffusion on lithium intercalation in titanium dioxide
, PHYSICAL REVIEW LETTERS, Vol: 86, Pages: 1275-1278, ISSN: 0031-9007- Author Web Link
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- Citations: 220
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Journal articleLindan PJ, Harrison NM, 2001,
The structure of the reduced rutile TiO2(100) 1x3 reconstruction
, Surface Science, Vol: 479, Pages: L375-L381, ISSN: 0039-6028 -
Journal articleWander A, Harrison NM, 2000,
An ab-initio study of ZnO(11(2)over-bar0)
, SURFACE SCIENCE, Vol: 468, Pages: L851-L855, ISSN: 0039-6028- Cite
- Citations: 91
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Journal articleDoll K, Harrison NM, 2000,
Chlorine adsorption on the Cu(111) surface
, Chemical Physics Letters, Vol: 317, Pages: 282-289, ISSN: 0009-2614 -
Journal articleDubrovinsky LS, Dubrovinskaia NA, Swamy V, et al., 2000,
Materials science. The hardest known oxide
, Nature, Vol: 410, Pages: 653-654, ISSN: 0028-0836 -
Journal articleWander A, Searle B, Harrison NM, 2000,
An ab initio study of alpha-Al2O3(0001): the effects of exchange and correlation functionals
, Surface Science, Vol: 458, Pages: 25-33, ISSN: 0039-6028 -
Journal articleWander A, Harrison NM, 2000,
An ab initio study of ZnO(10(1)over-bar0)
, Surface Science, Vol: 457, Pages: L342-L346, ISSN: 0039-6028 -
Journal articleMuscat J, Harrison NM, 2000,
The physical and electronic structure of the rutile (001) surface
, Surface Science, Vol: 446, Pages: 119-127, ISSN: 0039-6028 -
Journal articleDoll K, Harrison NM, Saunders VR, 1999,
A density functional study of lithium bulk and surfaces
, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 11, Pages: 5007-5019, ISSN: 0953-8984- Author Web Link
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- Citations: 110
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Journal articleBlant AV, Cheng TS, Jeffs NJ, et al., 1999,
EXAFS studies of Mg doped InN grown on Al<sub>2</sub>O<sub>3</sub>
, MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY, Vol: 59, Pages: 218-221, ISSN: 0921-5107- Author Web Link
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- Citations: 16
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Journal articleMuscat J, Harrison NM, Thornton G, 1999,
First-principles study of potassium adsorption on TiO2 surfaces
, Physical Review B, Vol: 59, Pages: 15457-15463, ISSN: 0163-1829 -
Journal articleHarrison NM, Wang XG, Muscat J, et al., 1999,
The influence of soft vibrational modes on our understanding of oxide surface structure
, Faraday Discussions, Pages: 305-312, ISSN: 0301-7249 -
Journal articleMuscat J, Harrison NM, Thornton G, 1999,
Effects of exchange, correlation and numerical approximations on the computed properties of the rutile TiO2 (100) surface
, Physical Review B, Vol: 59, Pages: 2320-2326, ISSN: 0163-1829 -
Journal articleBrändle M, Sauer J, Dovesi R, et al., 1998,
Comparison of a combined quantum mechanics/interatomic potential function approach with its periodic quantum-mechanical limit:: Proton siting and ammonia adsorption in zeolite chabazite
, JOURNAL OF CHEMICAL PHYSICS, Vol: 109, Pages: 10379-10389, ISSN: 0021-9606- Author Web Link
- Cite
- Citations: 57
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Journal articleDou Y, Egdell RG, Law DSL, et al., 1998,
An experimental and theoretical investigation of the electronic structure of CdO
, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 10, Pages: 8447-8458, ISSN: 0953-8984- Cite
- Citations: 77
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