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Transition state stabilization and substrate strain in enzyme catalysis:
ab initio QM/MM modelling of the chorismate mutase reaction,
K E Ranaghan, L Ridder, B Szefczyk, W A Sokalski, J C Hermann and A J Mulholland,
2004, Organic and Biomolecular Chemistry, 2, 968980
Conformational effects in enzyme catalysis:
QM/MM free energy calculation of the 'NAC' contribution in chorismate mutase,
K E Ranaghan and A J Mulholland,
2004, Chem Commun, 10, 12381239
DNS of the turbulent Ekman layer at Re=2000,
G N Coleman, R Johnstone and M Ashworth,
2005, ERCOFTAC Workshop: Direct and LargeEddy Simulation6, 12th14th September 2005
Reynolds number trends from direct numerical simulation of the turbulent Ekman layer,
G N Coleman, R Johnstone and M Ashworth,
2004, APS Division of Fluid Dynamics 57th Annual Meeting,
Seattle, Washington, USA, 2123 November 2004.
Direct computation and aeroacoustic modelling of a subsonic axisymmetric jet ,
X Jiang, E Avital and K H Luo,
2004, J Sound and Vibration, 270 (3) 525538
Sound generation by vortex pairing in subsonic axisymmetric jets,
X Jiang, E Avital and K H Luo,
2004, AIAA J., 42 (2): 241248
Direct numerical simulation of a neutrally stratified turbulent Ekman layer,
R Johnstone, M Ashworth and G Coleman,
2004, Capability Computing, issue 4, 89
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Direct numerical simulation of threedimensional compressible flows in an open cavity,
H Lai and K H Luo,
2004, Fourth International Conference on Fluid Mechanics, Dalian, China, 2023 July 2004.
Instabilities, entrainment and mixing in buoyant reacting jets,
K H Luo,
2004, European J Mechanics B: Fluids , 23 (3) 443460
New opportunities and challenges in fire dynamics modelling,
K H Luo,
2004, Proc 4th Intl Seminar on Fire and Explosion Hazards,
Londonderry, N Ireland, 812 September (Invited keynote speech)
Enhancement of mixing and combustion in buoyant noncircular jets,
K H Luo,
2004, Fifth Workshop on DNS and LES: DLES5, Munich University of Technology, Germany, August 2729, 2003,
ERCOFTAC Series, Vol 9, R Friedrich, B J Geurts and O Metais (Eds.),
Kluwer Academic Publishers, Dordrecht, 375384
Aeroacoustics of a perturbed parallel jet flow,
N D Sandham, C L Morfey and Z W Hu,
2004, J Fluid Mech submitted
Turbulence simulation for aeroacoustics applications,
N D Sandham, C L Morfey and Z W Hu,
2004, Advances in Turbulence X, Proceedings of the Tenth European Turbulence Conference
Eds H I Andersson and PA Krogstad CIMNE, Barcelona
Using a deforming domain to study fluid flow,
C P Yorke,
2004, Capability Computing, issue 4, 5
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Effect of Application and Removal of Adverse Pressure Gradient to Turbulent Wall Layers,
C P Yorke and G N Coleman,
2004, Fifth Workshop on DNS and LES: DLES5, Munich University of Technology, Germany, August 2729, 2003,
ERCOFTAC Series, Vol 9, R Friedrich, B J Geurts and O Metais (Eds.),
Kluwer Academic Publishers, Dordrecht, 517524
Numerical Study of a Turbulent Wall Layer Recovering from an Adverse Pressure Gradient,
C P Yorke and G N Coleman,
2004, Advances in Turbulence 10, Proceedings from ETC10, pp 795798
Dynamics and structure of transitional buoyant jet diffusion flames with sidewall effects,
X Jiang and K H Luo,
2003, Combustion and Flame, 133 (12) 2945
Multiphoton double ionization of atoms and molecules by FEL XUV light,
K T Taylor, J S Parker, D Dundas, K J Meharg, B J S Doherty, D S Murphy and J F McCann,
Journal of Electron Spectroscopy and Related Phenomenon, 144, 11911196 (June 2005)
Benchmark multiphoton ionization rates for He at 390nm,
H W van der Hart, B J S Doherty, J S Parker and K T Taylor,
2005, J Phys B: At Mol Opt Phys, 38, L207L214
Electron impact excitation of FeII: total LS effective collision strengths,
C A Ramsbottom, C J Noble, V M Burke, M P Scott, R Kisielius and P G Burke,
2005, J Phys B: At Mol Opt Phys, 38, 29993014
'Twoparticleonehole' resonances in electronimpact excitation of Ni V,
M P Scott, C A Ramsbottom, C J Noble, V M Burke and P G Burke,
2005, poster presentation 37th Conference of the European Group for Atomic Systems
Dublin City University, Dublin, Ireland, August 3rd6th 2005
Molecular effects in the ionization of N2, O2 and F2 by intense laser fields,
D Dundas and J M Rost,
2005, Phys Rev A, 71, 013421
Laserdriven doubleionisation: the HELIUM code on HPCx,
B J S Doherty, J S Parker and K T Taylor,
2005, Capability Computing, issue 5, 1415
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Calculating electron impact excitation of iron peak elements on HPCx using parallel Rmatrix codes,
P G Burke, A Hibbert, B M McLaughlin, C A Ramsbottom,
M P Scott, V M Burke, C J Noble and A G Sunderland,,
2004, Capability Computing, issue 3, 7
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2DRMPG: Migrating a largescale numerical mathematical application to a grid environment,
A Carson, T J Harmer, N S Scott, V FaroMazo, M P Scott and P G Burke,
2004, VECPAR 2004 6th International Meeting on High Performance Computing for Computational Science,
Conference Proceedings, Vol I, p93106, Spain
Accurate and efficient nonadiabatic quantum molecular dynamics approach for lasermatter interactions,
D Dundas,
2004, J Phys B: At Mol Opt Phys, 37, 28832901
Lowenergy behaviour of e–O scattering calculations,
M Plummer, C J Noble and M Le Dourneuf,
2004, J Phys B: At Mol Opt Phys, 37, 29792996
Configuration interaction effects in lowenergy electron collisions with FeII,
C A Ramsbottom, C J Noble, V M Burke, M P Scott and P G Burke,
2004, J Phys B: At Mol Opt Phys, 37 (18), 36093631
Few electron dynamics of atoms and molecules in intense laser fields,
K T Taylor, J S Parker, D Dundas, K J Meharg, LY Peng, B J S Doherty and J F McCann,
2004, Physica Scripta, Vol T110, 154160
Time delay between singly and doubly ionizing wavepackets in laserdriven helium,
J S Parker, B J S Doherty, K J Meharg and K T Taylor,
2003, J Phys B: At Mol Opt Phys, 36, L393L400
NonHermitian Floquet dynamics of argon atoms at 248 nm,
M Plummer and C J Noble,
2003, J Phys B: At Mol Opt Phys, 36, L219L226
Rovibrational product state distribution for inelastic H + D2 collisions,
A.E. Pomerantz, F. Ausfelder, R.N. Zare, J.C. JuanesMarcos, S.C. Althorpe, V. Sáez Rábanos, F.J. Aoiz, L. Bañares and J.F. Castillo,
2004, J. Chem. Phys. 121, 65876590
Plane wave packet formulation of atomplusdiatom quantum reactive scattering,
S.C. Althorpe,
2004, J. Chem. Phys. 121, 11751186
Collision energy dependence of the HD(v'=2) product rotational distribution of the H + D2 reaction in the range 1.301.89 eV,
F. Ausfelder, A.E. Pomerantz, R.N. Zare, S.C. Althorpe, F.J. Aoiz, L. Bañares and J.F.
Castillo,
2004, J. Chem. Phys. 120, 32553264
Disagreement between theory and experiment in the simplest chemical reaction: collision energy dependent rotational distributions for H + D2 > HD(nu' = 3,j') + D,
A.E. Pomerantz, F. Ausfelder, R.N. Zare, S.C. Althorpe, F.J. Aoiz, L. Bañares and J.F. Castillo,
2004, J. Chem. Phys. 120, 32443254
New vibrationrotation code for tetraatomic molecules exhibiting wideamplitude motion: WAVR4,
I. N. Kozin, M. M. Law, J. Tennyson and J. M. Hutson,
2004, Computer Phys. Comms., 163, 117131
High accuracy ab initio rotationvibration transitions of water,
O.L. Polyansky, A.G. Csaszar, S.V. Shirin, N.F. Zobov, P. Barletta, J. Tennyson, D.W. Schwenke and P.J. Knowles,
2003, Science, 299, 539542
Calculating energy levels of isomerizing tetraatomic molecules: I. The rovibrational bound states of Ar_{2}HF,
I. N. Kozin, M. M. Law, J. M. Hutson and J. Tennyson,
2003, J. Chem. Phys. 118, 48964904
Quantum Monte Carlo calculations of the structural properties and the
B1B2 phase transition of MgO,
D. Alfè, M. Alfredsson, J. Brodholt, M.J. Gillan, M.D. Towler, R.J. Needs,
2005, Phys Rev B, 72, 014114
The Schottky defect formation energy in MgO calculated by diffusion Monte Carlo,
D Alfè and M J Gillan,
2005, Phys Rev B, 71, 220101
Linearscaling quantum Monte Carlo technique with nonorthogonal localized orbitals,
D Alfè and M J Gillan,
2004, J Phys: Condensed Matter, 16 L305
Efficient localized basis set for quantum Monte Carlo calculations on condensed matter,
D Alfè and M J Gillan,
2004, Phys Rev B, 70, 161101(R)
A Ferromagnetic Defect Structure of Rhombohedral PressurePolymerized C60,
J Chan, B Montanari, J D Gale, S M Bennington and N M Harrison,
2004, Phys Rev Rapid Commun, in press
The Electronic Structure of CaCuO2 from the B3LYP hybrid density functional,
XB Feng and N M Harrison,
2004, Phys Rev B, 69, 132502
The MetalInsulator and Magnetic Transition of NiO at High Pressures,
XB Feng and N M Harrison,
2004, Phys Rev B, 69 035114
A First Principles Study of Hydrogen Intercalation in Rutile Structured Titanium Dioxide,
M V Koudriachova, S W de Leeuw and N M Harrison,
2004, Phys Rev B, in press
Solvation of Metal Nanoparticles in a Subcritical  Supercritical Fluid: A Computer Simulation Study,
M Lal, M Plummer, N J Richmond, and W Smith,
2004, J Phys Chem B, 108 (19), 60526061
Hybrid density functional study of organic magnetic crystals:
bi metallic CrIII cyanides and rhombohedral C60,
B Montanari, J A Chan, W L Chan and N M Harrison,
2004, Mol Phys, in press
Pressure induced instabilities in bulk TiO2 rutile,
B Montanari and N M Harrison,
2004, J Phys: Condensed Matter, 16, 273
Electronic and magnetic structure of LaMnO3 from hybrid periodic density functional theory,
D Munoz, N M Harrison and F Illas,
2004, Phys Rev B, 69, 085115
Spin singlet formation in MgTi2O4: evidence of a chiral dimerization pattern,
M Schmidt, W Ratcliff II, P G Radaelli, K Refson, N M Harrison and S W Cheong,
2004, Phys Rev Lett, 92, 061801
A hybrid QM/MM embedding approach for the treatment of localised surface states in ionic materials,
A A Sokol, S T Bromley, S A French, C R A Catlow and P Sherwood,
2004, International Journal of Quantum Chemistry, 99, 695712
Ab Initio Theory of Magnetic Interactions at Surfaces,
C Sousa, C de Graaf, N Lopez, N M Harrison and F Illas,
2004, J Phys: Condensed Matter, in press
The Structure and Properties of Ilmenite from First Principles,
N C Wilson, J Muscat, D Mkhonto, PE Ngoepe and N M Harrison,
2004, Phys Rev B, submitted
CRYSTAL on HPCx: ab initio studies of proteins,
I J Bush,
2003, Capability Computing, issue 2, 1012
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Effect of the surface model on the theoretical description of the chemisorption of atomic hydrogen on Cu(001),
D DomínguezAriza, C Sousa, N M Harrison, M V GandugliaPirovano, F Illas,
2003, Surface Science, 522, 185
A New Phase of Lithiated Titania Predicted from First Principles,
M V Koudriachova, S W De Leeuw, N M Harrison,
2003, Chem Phys Lett, 371, p 150
Diffusion of Liions in rutile An Ab Initio Study,
M V Koudriachova, N M Harrison, S W De Leeuw,
2003, Solid State Ionics, 157, p 35
Surface to bulk charge transfer at an alkali metal/metal oxide interface,
R Lindsay, E Michelangeli, B G Daniels, M Polcik, A Verdini, L Floreano, A Morgante, J Muscat,
N M Harrison and G Thornton,
2003, Surf Sci Lett, 547, L859
Stability of rocksalt polar surfaces: An ab initio study of MgO(111) and NiO(111),
A Wander, I J Bush, and N M Harrison,
2003, Phys Rev B, 68, 233405
Extending the domain of quantum mechanical simulations with HPCx,
D Alfè,
2003, Capability Computing, issue 1, 3
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Crystals in nanotubes: The real role of tubewall interactions,
M Thomas, A Kirkland, J H Harding and P J D Lindan,
Chem Comm, in preparation
Dissociation of water on TiO2 (110): roads less travelled,
P J D Lindan and C Zhang,
Phys Rev B (submitted)
Cooperative effects within coadsorbed O and H20 on TiO2 (110),
C Zhang and P J D Lindan,
J Chem Phys, in press
The unexpected preference for the facisomer with
Tris(5setersubstituted2,2’bipyridine) complexes of ruthenium (II),
E A Armstrong, R T Brown, M S Sekwale, N C Fletcher, XQ Gong and P Hu,
2004, Inorg Chem, 43, 1714
When simple systems do complex things,
S Bates,
2004, Capability Computing, issue 4, 34
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HartreeFock exchange in time dependent density functional theory:
Application to charge transfer excitations in solvated molecular systems,
L Bernasconi, M Sprik, J Hutter,
2004, Chem Phys Lett, 394, 141
Electronic structure and solvation of copper and silver Ions:
A theoretical picture of a model aqueous redox reaction,
J Blumberger, L Bernasconi, I Tavernelli, R Vuilleumier and M Sprik,
2004, J Am Chem Soc, 126, 3928
Free energy of oxidation of metal aqua Ions by an enforced change of Coordination,
J Blumberger, M Sprik,
2004, J Phys Chem B, 108, 6529
Field penetration induced charge redistribution effects on the
field emission properties of carbon nanotubes,
C W Chen, M H Lee and S J Clark,
2004, Appl Surf Sci, 228, 143
Hotatom O2 dissociation and oxide nucleation on Al(111),
L Colombi Ciacchi and M C Payne,
2004, Phys Rev Lett, 92, 176104
The entry pathway of O2 into human ferritin,
L Colombi Ciacchi and M C Payne,
2004, Chem Phys Lett, 390, 491495
The formation of defect complexes in a ZnO grain boundary,
H S Domingos, J M Carlsson, P D Bristowe and B Hellsing,
2004, Interface Sci 12, 227
Methanolwater solutions: a bipercolating liquid mixture,
L Dougan, S P Bates, R Hargreaves, J P Fox, J Crain, J L Finney, V Reat and A K Soper,
2004, J Chem Phys, accepted
Hallmark of perfect graphene,
E J Duplock, M Scheffler and P J D Lindan,
2004, Phys Rev Lett, 92, 225502
Dynamic simulation of pressuredriven phase transitions in Al2O3,
S Jahn, P A Madden, and M Wilson,
2004, Phys Rev B, 69, 020106
Liquid water from first principles, investigation of different sampling approaches,
IF W Kuo, C J Mundy, M J McGrath, J I Siepmann, J VandeVondele, M Sprik,
J Hutter, B Chen, M L Klein, F Mohamed, M Krack and M Parrinello,
2004, J Phys Chem B, 108, 12990
The interdependence of defects, electronic structure and surface chemistry,
P J D Lindan, E J Duplock, C Zhang, M Thomas, R Chatten and A Chadwick,
2004, Dalton Trans, in press
Pressure induced instabilities in bulk TiO2 rutile,
B Montanari and N M Harrison,
2004, J Phys: Condensed Matter, 16, 273
Langevin Dynamics in Constant Pressure Extended Systems,
D Quigley and M I J Probert,
2004, J Chem Phys, 120 (24), 1143211442
Spin singlet formation in MgTi2O4: evidence of a chiral dimerization pattern,
M Schmidt, W Ratcliff II, P G Radaelli, K Refson, N M Harrison and S W Cheong,
2004, Phys Rev Lett, 92, 061801
Ab initio studies of strained wurtzite GaN surfaces,
V Timon, S Brand and S J Clark,
2004, J Phys: Condensed Matter, 16, 531
Multipoles and interaction potentials from planewave DFT calculations,
A Aguado, L Bernasconi, and P A Madden,
2003, Faraday Discussions, 124, 171
An interfacial complex in ZnO and its influence on charge transport,
J M Carlsson, H S Domingos, P D Bristowe and B Hellsing,
2003, Phys Rev Lett, 91, 165506
The effects of doping a grain boundary in ZnO with various concentrations of Bi,
J M Carlsson, B Hellsing, H S Domingos and P D Bristowe,
2003, Surf Sci, 532535, 351
Surface to bulk charge transfer at an alkali metal/metal oxide interface,
R Lindsay, E Michelangeli, B G Daniels, M Polcik, A Verdini, L Floreano, A Morgante,
J Muscat, N M Harrison and G Thornton,
2003, Surf Sci Lett, 547, L859
Ab initio computational crystallography of 2:1 clay minerals: 1. Pyrophyllite1Tc,
K Refson, S H Park and G Sposito,
2003, J Phys Chem B107, 13376
The Structure of the c(2x2)PtCu(100) System: A Combined LEED and ab initio Study,
A Wander, E AlShamaileh and C J Barnes,
2003, J Phys: Condensed Matter, 15, 1879
The Stability of Polar Rocksalt Surfaces: An ab initio Study of MgO(111) and NiO(111),
A Wander, I J Bush and N M Harrison,
2003, Phys Rev B, 68, 233405
The Structure of Highly Defective ZnO(1010),
A Wander and N M Harrison,
2003, Surf Sci, 529, L281
Adsorption of SO2 on TiO2 (110): a densityfunctional study,
C Zhang and P J D Lindan,
2003, Chem Phys Lett, 373, 1521
Multilayer water adsorption on TiO2 (110),
C Zhang and P J D Lindan,
2003, J Chem Phys, 118, 46204630
Towards a firstprinciples picture of the oxidewater interface,
C Zhang and P J D Lindan,
2003, J Chem Phys, 119, 91839190
Microinstability physics as illuminated by the ST,
C M Roach et al,
2005, invited talk, 32nd EPS Conference on Plasma Physics, June 2005
Gyrokinetic microstability in spherical tokamaks,
C M Roach, D J Applegate, S C Cowley, W D Dorland and N Joiner,
2004, Theory of Fusion Plasmas, Joint VarennaLausanne International Workshop, Villa Monastero, Varenna, Italy, August 30September 3, p.25
High beta electron microstability in spherical tokamaks,
N J Joiner, D J Applegate, S C Cowley, W Dorland and C M Roach,
2004, 31st EPS Conference on Plasma Phys. London, 28 June  2 July 2004 ECA Vol.28G, P4.189
Electron inertial effects on Alfven Modes at magnetic X points,
K. G. McClements, A. Thyagaraja, P. J. Knight, N. Ben Ayed and L. Fletcher,
2004, 31st EPS Conference on Plasma Phys. London, 28 June  2 July 2004 ECA Vol.28G, P5.061
Kinetic insights into polymorphism in pharmaceutical (solid state) chemistry,
S Hamad, C R A Catlow, A T Hulme and S L Price,
2005, Capability Computing, issue 5, 45
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Fluctuating Lattice Boltzmann,
R Adhikari, K Stratford, M E Cates and A J Wagner,
2005, Europhysics Letters, 71, 473
Colloidal Arrest by Capillary Forces,
M E Cates, R Adhikari and K Stratford,
2005, J Phys: Condensed Matter, 17, S2771S2778
Physical and Computational Scaling Issues in Lattice Boltzmann Simulations of Binary Fluid Mixtures,
M E Cates, JC Desplat, P Stansell, A J Wagner, K Stratford, R Adhikari and I Pagonabarraga,
2005, Phil Trans Roy Soc A, 363 (1833), 19171935
Simulating Colloid Hydrodynamics with Lattice Boltzmann Methods,
M E Cates, K Stratford, R Adhikari, P Stansell, JC Desplat, I Pagonabarraga and A J Wagner,
2004, J Phys: Condensed Matter, 16, S3903S3915
Largescale gridenabled latticeBoltzmann simulations of complex fluid flow in porous media and under shear,
J Harting, M Venturoli and P V Coveney,
2004, Phil Trans Roy Soc A, 362 (1821), 17031722
The TeraGyroid Experiment,
S M Pickles, R J Blake, B M Boghosian, J M Brooke, J Chin, P E L Clarke, P V Coveney,
N GonzalezSegredo, R Haines, J Harting, M Harvey, M A S Jones, M Mc Keown, R L Pinning,
A R Porter, K Roy, and M Riding,
2004, Presented by Stephen Pickles at the Workshop on Case Studies on Grid Applications,
13 March 2004, Berlin, Germany, held in conjunction with GGF10
Lattice Boltzmann for Binary Fluids with Suspended Colloids,
K Stratford, R Adhikari, I Pagonabarraga, JC Desplat,
2004, ICMMES proceedings and J Stat Phys in press
See also http://arxiv.org/abs/condmat/0407631
Steering in computational science: mesoscale modelling and simulation,
J Chin, J Harting, S Jha, P V Coveney, A R Porter, and S M Pickles,
2003, Contemporary Physics, 44, 417434
RealityGrid: high performance computing, visualisation, computational steering and teragrids,
J Harting, S Wan, and P V Coveney,
2003, Capability Computing, issue 2, 47
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Helicopter rotor wake simulation using HPCx,
C B Allen,
2005, Capability Computing, issue 5, 1013
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UK Applied Aerodynamics Consortium (UKAAC) established,
K J Badcock,
2004, Capability Computing, issue 4, 7
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A study of Agulhas rings in a highresolution ocean model,
A C Coward, J Donners and S S Drijfhout,
2004, Capability Computing, issue 4, 1112
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Impact of cooling on the water mass exchange of Agulhas rings
in a high resolution ocean model,
J Donners, S S Drijfhout and A C Coward,
2004, Geophys Res Lett, 31, 16, L16312,10.1029/2004GL020644
HiGEM1 on HPCx: High Resolution Global Environmental Modelling,
W Norton,
2004, Capability Computing, issue 3, 67
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Science outcomes from the use of Grid tools in the eMinerals project,
S. Wells, M. Alfredsson, J. Bowe, J. Brodholt, R. Bruin, M. Calleja, R.Catlow, D. J. Cooke M. T. Dove, Z. Du, S. Kerisit, N. De Leeuw, A. Marmier, S. Parker, G. D. Price, B. Smith, H. Spohr, I. Todorov, K. Tachenchko, J. Wakelin. K. Wright,
2004, Proc. of the 2004 UK EScience All Hands Meeting, Nottingham, 240247
Electronic structure of the antiferromagnetic B1structured FeO,
M. Alfredsson, G. D. Price, C. R. A. Catlow, S. C. Parker and R. Orlando, and J. P. Brodholt,
2004, Phys. Rev. B, 70, 165111
eMinerals: environment from the molecular level,
J Wakelin,
2003, Capability Computing, issue 4, 10
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Possible thermal and chemical stabilisation of bodycentredcubic iron in the Earth's core,
L.Vocadlo, D.Alfe, M.J. Gillan, I.G. Wood, J.P. Brodholt and G.D. Price,
2003, Nature, 424:536539
Optimization of the POLCOMS Hydrodynamic Code for Terascale HighPerformance Computers,
M Ashworth, J T Holt and R Proctor,
2004, Proceedings of the 18th International Parallel & Distributed Processing Symposium, 26th30th April 2004, Santa Fe, New Mexico
Anomalous resistivity and the nonlinear evolution of the ionacoustic instability,
P Petkaki, T Kirk, C E J Watt, R B Horne, and M P Freeman,
2004, Journal of Geophysical Research, submitted
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