Cambridge-Cranfield High Performance Computing Facility: Research

History of High Performance Computing in Cambridge

Cambridge-Cranfield HPCF > Research > Papers

2005 | 2004 | 2003 | 2002 | 2001 | 2000 | 1999-1996

2005

Department of Physics

C-K Skylaris, P D Haynes, A A Mostofi & M C Payne, Introducing ONETEP: Linear-scaling density functional simulations on parallel computers, J. Chem. Phys. 122, 084119 (2005).

2004

Department of Applied Maths and Theoretical Physics

M Spivack, J Ogilvy & C Sillence, Left-right splitting for electromagnetic scattering in 3D, IEE Proc Computational Electromagnetics 2004 (CEM04), Stratford-upon-Avon.
M Spivack, J Ogilvy & C Sillence, Electromagnetic scattering by large complex scatterers in 3D , IEE Proceedings Science, Measurement & Technology (2004) in press.
M Spivack, Electromagnetic signature analysis and applications , Proceedings SPIE — Int. Soc. Opt. Eng. (2004) in press.

Department of Chemistry

G K-L Chan, Large scale Density Matrix Renormalization Group Calculations for the electronic Schroedinger equation, J. Chem. Phys. 120, 3172 (2004).
G K-L Chan, M Kallay & Juergen Gauss, State-of-the-art Density Matrix Renormalization Group and Coupled Cluster theory studies of the nitrogen binding curve, J. Chem. Phys. 121, 6110 (2004).
S Yamagishi, S J Jenkins & D A King, Driving forces for self-organised coadsorption: C₆H₆/2O and C₆H₆/2CO on Ni{111}, J. Am. Chem. Soc. 126, 10962 (2004).
V A Ranea, A Michaelides, R Ramirez, J A Verges, P L de Andres & D A King, A DFT study of the interaction of monomeric water with the Ag{111} surface, Phys. Rev. B 69, 205411 (2004).
Z-P Liu, S J Jenkins & D A King, Why is silver catalytically active for NO reduction? a unique pathway via an inverted (NO)₂ dimer, J. Am. Chem. Soc. 126, 7336 (2004).
V A Ranea, A Michaelides, R Ramirez, J A Verges, P L de Andres & D A King, Water dimer diffusion on Pd{111} assisted by H-bond donor-acceptor tunnelling exchange, Phys. Rev. Lett. 92, 136104 (2004).
A Michaelides, A Alavi & D A King, Insight into H₂O-ice adsorption and dissociation on metal surfaces from first principles simulations, Phys. Rev. B 69, 113404 (2004).
A Michaelides, V A Ranea, P L de Andres & D A King, A first principles study of H₂O diffusion on a metal surface: H₂O on Al{100}, Phys. Rev. B 69, 075409 (2004)

Department of Earth Sciences

Kostya Trachenko, M T Dove, T Geisler, I Todorov & W Smith, Radiation damage effects and percolation theory, J. Phys.: Condens. Mat. 16, S2623 (2004).
Kostya Trachenko, M Pruneda, M T Dove & E Artacho, Radiation damage effects in perovskite, CaTiO₃, and resistance to amorphization, Phys. Rev. B, in press.
Kostya Trachenko, E Artacho & M T Dove, Resistance to amorphization by radiation damage and covalent networks, submitted.
Kostya Trachenko, M T Dove, M Pruneda, E Artacho, E Salje, T Geisler, I Todorov & B Smith, Radiation-induced structural changes, percolation effects and resistance to amorphization by radiation damage, Mat. Res. Soc. Symp. Proc. 792, R6.2.1 (2004).

Department of Materials Science and Metallurgy

R Astala & P. D. Bristowe, Ab initio calculations of doping mechanisms in SrTiO₃, Modelling Simul. Mater. Sci. Eng. 12, 79 (2004).

Cancer Research UK Gurdon Institute

M Gilchrist, A M Zorn, J Voigt, J C Smith, N Papalopulu & E Amaya, Defining a large set of full length clones from a Xenopus tropicalis EST project, Developmental Biology 271, 498-516 (2004).

Department of Physics

L Colombi Ciacchi & M C Payne, The entry pathway of O₂ into human ferritin , Chem. Phys. Lett. 390 491-495 (2004).
L Colombi Ciacchi & M C Payne, "Hot-atom" O₂ dissociation and oxide nucleation on Al(111) , Phys. Rev. Lett. 92, 176104 (2004).
N D Drummond, Z Radnai, J R Trail, M D Towler & R J Needs, Diffusion quantum Monte Carlo study of three-dimensional Wigner crystals , Phys. Rev. B, 69, 085116 (2004).
J R Yates, C J Pickard, M C Payne, R Dupree, M Profeta & F Mauri, Theoretical Investigation of Oxygen-17 NMR Shielding and Electric Field Gradients in Glutamic Acid Polymorphs , J. Phys. Chem. A.; 2004 (in press); DOI: 10.1021/jp049362+

2003

Department of Applied Maths and Theoretical Physics

D Galletly, M Gürtler, R Horsley, B Joo, AD Kennedy, H Perlt, PEL Rakow, G Schierholz, A Schiller and T Streuer,Quark spectra and light hadron phenomenology from overlap fermions with improved gauge field actionto be published in Nucl. Phys. Proc. Suppl. (2003)hep-lat/0310028,
J. Shigetmitsu, S. Collins, C.T.H. Davies, J. Hein, G.P. Lepage Semileptonic B Decays from an NRQCD/D234 action 3 pages, Nucl. Phys. Suppl. 119 (2003) 629-631, hep-lat/0208062
M Spivack, A Usher, X Yang, & M Hayes, Visualisation and grid applications of electromagetic scattering from aircraft' Proceedings AHM03, Nottingham, ISBN.

Department of Chemistry

Alexander Y. Lozovoi and Ali Alavi Reconstruction of charged surfaces: General trends and a case study of Pt(110) and Au(110) Phys. Rev. B 68 , 245416, (2003).
A. Michaelides, M-L Bouquet, P. Sautet, A. Alavi and D.A. King , Structural and thermodynamic phase transitions for oxygen and silver oxide phases on Ag{111} Chem. Phys. Lett., 367 , 344, (2003).
A. Michaelides, Z-P Liu, C.J. Zhang, Ali Alavi, D.A. King and P. Hu , General linear relationships between activation energies and enthalpy changes for reactions at surfaces J. Am. Chem. Soc., 125 , 3704, (2003).
Angelos Michaelides, Ali Alavi and D. A. King Different surface chemistries of water on Ru(0001): from monolayer adsorption to partially dissociated bilayers J. Am. Chem. Soc., 125 , 2746, (2003).
M-L Bouquet, A. Michaelides, D Loffreda, Ali Alavi and D. A. King , New insight into ethylene epoxidation on two oxidized Ag{111} surfaces J. Am. Chem. Soc., 125 , 5620, (2003).
A. Michaelides, P. Hu, M.-H. Lee, A. Alavi and D.A. King , Resolution of an ancient surface science anomaly: Work function change induced by N adsorption on W{100} Phys. Rev. Lett. 90 , 246103, (2003).
Z.-P. Liu, S.J. Jenkins and D.A. King Step-enhanced selectivity of NO reduction on platinum group metals J. Am. Chem. Soc. 125, 14660 (2003)
S. Yamagishi, S.J. Jenkins and D.A. King First-principles studies of chemisorbed O on Ni{111} Surf. Sci. 543, 12 (2003)
M.-L. Bocquet, A. Michaelides, P. Sautet and D.A. King Initial stages in the oxidation and reduction of the (4x4) surface-oxide phase on Ag{111}: a combined DFT and STM simulation study Phys. Rev. B 68 075413 (2003)
A.D. Karmazyn, V. Fiorin, S.J. Jenkins and D.A. King First-principles theory and microcalorimetry of CO adsorption on the {211} surfaces of Pt and Ni Surf. Sci. 538, 171 (2003)
S.J. Jenkins and D.A. King Theory of K/NO phase mixing, separation and catalytic promoter activity on Co{10(-1)0} Surf. Sci. 529, 312 (2003)
A. Michaelides, V.A. Ranea, P.L. de Andres and D.A. King A general model for water monomer adsorption on close-packed transition and noble metal surfaces Phys. Rev. Lett. 90 216102 (2003)
S. Yamagishi, S.J. Jenkins and D.A. King A tilt-dependent diffusional potential energy surface: benzyne on Ir{100} Chem. Phys. Lett. 367, 116 (2003)

Computer Laboratory

Tim Harris and Keir Fraser,Language support for lightweight transactionsproceedings of the 18th ACM SIGPLAN Conference on Object-Oriented Programming, Systems, Languages, and Applications (OOPSLA-2003)
Tim Harris, Keir Fraser and Ian Pratt,A Practical Multi-Word Compare-and-Swap Operation Proceedings of the 2002 IEEE Symposium on Distributed Computing / Volume 2508 of Lecture Notes in Computer Science, October 2002
Keir Fraser Practical Lock-Freedom PhD dissertation, September 2003
Tim Harris Design choices for language-based transactions, Technical Report UCAM-CL-TR-572, August 2003

Department of Earth Sciences

K Trachenko, MT Dove and EKH Salje. Large swelling and percolation in irradiated zircon. Journal of Physics: Condensed Matter 15, L1-L7, 2003
M Calleja, MT Dove, and EKH Salje EKH. Trapping of oxygen vacancies on twin walls of CaTiO3: a computer simulation study. Journal of Physics: Condensed Matter 15, 2301-2307, 2003
K Trachenko and MT Dove. Compressibility, kinetics, and phase transition in pressurized amorphous silica. Physical Review B 67, 064107 (11 pages), 2003
CI Sainz-Diaz, EJ Palin, MT Dove and A Hernendez-Laguna. Monte Carlo simulations of ordering of Al, Fe, and Mg cations in the octahedral sheet of smectites and illites. American Mineralogist, 88, 1033-1045, 2003
EJ Palin, MT Dove, SAT Redfern, CI Sainz-Diaz and WT Lee Computational study of tetrahedral Al-Si and octahedral Al-Mg ordering in phengite. Physics and Chemistry of Minerals 30, 293-304, 2003
K Trachenko, and MT Dove. The intermediate state in pressurised silica glass: reversibility window analogue. Physical Review B 67, 212203, 2003
T Geisler, K Trachenko, S Rios, MT Dove and EKH Salje. Impact of self-irradiation damage on the aqueous durability of zircon (ZrSiO4): implications for its suitability as a nuclear waste form. Journal of Physics: Condensed Matter, 15, L597-L605, 2003
K Trachenko, MT Dove and EKH Salje. Reply to comment on Large swelling and percolation in irradiated zircon. Journal of Physics: Condensed Matter, 15, 6457-6471, 2003

Department of Materials Science and Metallurgy

H. S. Domingos and P. D. Bristowe, "On the stability of Met-Car analogue clusters in the solid state", J. Phys.: Cond. Matt., 15, 4341 (2003)
R. Astala and P. D. Bristowe, "The properties of a Na-doped twist boundary in SrTiO3 from first principles", Mat. Res. Soc. Proc., 751, Z3.23.1 (2003)

Department of Physics

Chris J. Pickard and Francesco Mauri Nonlocal pseudopotentials and magnetic fields Physical Review Letters 91, 96401, 2003
Probert MIJ, Payne MC Improving the convergence of defect calculations in supercells: An ab initio study of the neutral silicon vacancy PHYS REV B 67 (7): art. no. 075204, 2003
Nevidomskyy AH, Csanyi G, Payne MC Chemically active substitutional nitrogen impurity in carbon nanotubes PHYS REV LETT 91 (10): art. no. 105502, 2003
Jonathan R. Yates, Chris J. Pickard, Mike C. Payne, and Francesco Mauri, Relativistic NMR chemical shifts of heavy nuclei with pseudopotentials and the zeroth order regular approximation. The Journal of Chemical Physics, 118:5746-5753, 2003.
Ryo Maezono, M.D. Towler, Y. Lee and R.J. Needs Quantum Monte Carlo study of sodium Phys. Rev. B 68, 165103 (2003)
O.K. Al-Mushadani and R.J. Needs, Free-energy calculations of intrinsic point defects in siliconPhys. Rev. B 68, 235205 (2003)
J.R. Trail, M.D. Towler and R.J. Needs Unrestricted Hartree-Fock theory of Wigner crystals Phys. Rev. B 68, 045107 (2003)
Jonathan Yates, First Principles Calculation of Nuclear Magnetic Resonance Parameters PhD dissertation, 2003

2002

Strangeways Research Laboratory

Antoniou AC, Pharoah PDP, MacMullan G, Day NE, Stratton MR, Peto J, Ponder BAJ, Easton DF A comprehensive model for familial breast cancer incorporating BRCA1 and BRCA2 and other genes Brit. J. Cancer 86:76-83
Paul D.P. Pharoah, Antonis Antoniou, Martin Bobrow, Ron L. Zimmern, Douglas F. Easton, Bruce A.J. Ponder Polygenic susceptibility to breast cancer and implications for preventionNature Genetics31, 33 - 36 (01 May 2002)

Department of Applied Maths and Theoretical Physics

J. Shigetmitsu, S. Collins, C.T.H. Davies, J. Hein, G.P. Lepage Semileptonic B Decays from an NRQCD/D234 action 15 pages, Phys. Rev. D66 (2002) 074506, hep-lat/0207011
M. Spivack, Mathematical and Numerical Modelling of Radar Absorbent Materials, BAE Systems Research Report, (Dec 2002).
M. Spivack, J. Ogilvy & C. Sillence, Electromagnetic propagation in a curved 2-dimensional waveguide, Waves in Random Media 12 (2002) 47-62.

Department of Chemistry

David Thompson and Ali Alavi Two electrons in a hard spherical box: an exact diagonalization study Phys. Rev. B., 66 , 235118, (2002).
L. Delle Site, C. Abrams, Ali Alavi, and K. Kremer Polymers near metal surfaces: Selective adsorption and global conformations , Phys. Rev. Lett., 89 , 156103, (2002).
S. Yamagishi, S.J. Jenkins and D.A. King Origin and consequences of aromatic back-bonding at a transition metal surface: benzyne on Ir{100} J. Chem. Phys. 117, 819 (2002)
A. Michaelides, M.-L. Bocquet, P. Sautet, A. Alavi and D.A. King Structures and thermodynamic phase transitions for oxygen and silver oxide phases on Ag{111} Chem. Phys. Lett. 367, 344 (2002)
S.J. Jenkins and D.A. King Theory of CO adsorption on Co{10(-1)0} Surf. Sci. 504, 138 (2002)

Department of Earth Sciences

KO Trachenko and MT Dove. Floppy modes in silica glass under pressure. Journal of Physics: Condensed Matter 14, 1143-1152, 2002
KO Trachenko, MT Dove and V Heine. Origin of the T1 dependence of heat capacity of glasses at low temperature. Physical Review B 65, 092201 (4 pages), 2002
EJ Palin, KO Trachenko and MT Dove. Computer simulation study of low-energy excitations in aluminosilicate glasses. Journal of Physics: Condensed Matter 14, 4857-4879, 2002
KO Trachenko MT Dove and EKH Salje. Structural changes in zircon under irradiation by high-energy atomic recoils. Physical Review B 65, 180102 (R, 3 pages), 2002
K Trachenko and MT Dove. On the densification of silica glass under pressure. Journal of Physics: Condensed Matter 14, 7449-7459, 2002

Department of Materials Science and Metallurgy

R. Astala and P. D. Bristowe, "First principles calculations of niobium substitution in strontium titanate", J. Phys.: Cond. Matt. 14, L149 (2002)
R. Astala and P. D. Bristowe, "First principles calculations of an oxygen deficient ? = 3 (111) [10 1] grain boundary in strontium titanate", J. Phys.: Cond. Matt. 14, 6455 (2002)
R. Astala and P. D. Bristowe, "A computational study of twist boundary structures in SrTiO3", J. Phys.: Cond. Matt., 14, 13635 (2002)
R. Astala and P. D. Bristowe, "The structure and stability of twist boundaries in SrTiO3 from first principles", Mat. Res. Soc. Proc. 718, 77 (2002)

Department of Physics

C.J. PICKARD and F. MAURI First principles theory of the EPR g-tensor in solids: defects in quartz Phys. Rev. Letters 88, 86403-86406 (2002).
Michel Cote, Peter D. Haynes and Carla Molteni, Material design from first principles: the case of boron nitride polymers J. Phys. Condens. Matter 14, 9997-10009 (2002)
R.J. Needs, P.R.C. Kent, A.R. Porter, M.D. Towler, and G. Rajagopal Quantum Monte Carlo Calculations for Ground and Excited States Int. J. Quant. Chem. 86, 218 (2002)

2001

Strangeways Research Laboratory

Antoniou AC, Pharoah PDP, MacMullan G, Day NE, Ponder BAJ, Easton DF Evidence for further breast cancer susceptibility genes in addition to BRCA1 and BRCA2 in a population based study. Genet Epidemiol 21:1-18(2001)

Computer Laboratory

Tim Harris A Pragmatic Implementation of Non-Blocking Linked Lists, Proceedings of the 2001 IEEE Symposium on Distributed Computing / Volume 2180 of Lecture Notes in Computer Science, October 2001

Department of Applied Maths and Theoretical Physics

I.T. Drummond, N.A. Goodman, R.R. Horgan, H.P. Shanahan and L.C. Storoni Spin Effects in Heavy Hybrid Mesons on an Anisotropic Lattice Phys. Lett. B478 (2000) 151-160, hep-lat/9912041
M. Alford, I.T. Drummond, R.R. Horgan and M. Peardon Measuring the Aspect Ratio Renormalisation of Anisotropic-Lattice Gluons Phys. Rev. D63 (2001) 074501, hep-lat/0003019
D.S. Dean and I.T. Drummond The Effect of Helicity on the Effective Diffusivity for Incompressible Random Flows 29 pages, Phys. Rev. E63 (2001) 061205, cond-mat/0012357
S. Collins, C.T.H. Davies, J. Heim, G.P. Lepage and J. Shigemitsu Comparison Studies of Finite Momentum Correlators on Anisotropic and Isotropic Lattices 43 pages, Phys. Rev. D64 (2001) 055002, hep-lat/0101019
M. Spivack, A. Keen, J. Ogilvy & C. Sillence, Validation of left-right method for scattering by a rough surface, J Modern Optics 48 (2001) 1021-1033.
Y. Hatziioannou & M. Spivack, Electromagnetic scattering by refractive index variations over a rough conducting surface, J Modern Optics 48 (2001) 1151-1160.

Department of Chemistry

Alexander Y. Lozovoi, Ali Alavi, J. Kohanoff, and R. M. Lynden-Bell, Ab initio simulation of charged slabs at constant chemical potential. J. Chem. Phys., 115, 1661-1669, (2001).
S.J. Jenkins, Q. Ge and D.A. King Covalent origin of adsorbate-induced demagnetisation at ferromagnetic surfaces Phys. Rev. B 64, 012413 (2001)

Department of Earth Sciences

KO Trachenko, MT Dove and EKH Salje. Atomistic modelling of radiation damage in zircon. Journal of Physics: Condensed Matter 13, 1947-1959, 2001
A Bosenick, MT Dove, ER Myers, EJ Palin, CI Sainz-Diaz, B Guiton, MC Warren, MS Craig and SAT Redfern. Computational methods for the study of energies of cation distributions: applications to cation-ordering phase transitions and solid solutions. Mineralogical Magazine 65, 193-219, 2001
MC Warren, MT Dove, ER Myers, A Bosenick, EJ Palin, CI Sainz-Diaz, B Guiton and SAT Redfern. Monte Carlo methods for the study of cation ordering in minerals. Mineralogical Magazine 65, 221-248, 2001
CI Sainz-Diaz, A Hernandez-Laguna and MT Dove. Modelling of dioctahedral 2:1 phyllosilicates by means of transferable empirical potential. Physics and Chemistry of Minerals 28, 130-141, 2001
A Bosenick, MT Dove, V Heine and CA Geiger. Scaling of thermodynamic mixing properties in garnet solid solution minerals. Physics and Chemistry of Minerals 28, 177-187, 2001
MT Dove. Computer simulations of solid solutions. In Solid Solutions in Silicate and Oxide Systems (EMU Notes in Mineralogy, volume 3), ed. CA Geiger, (Eötvös University Press, Budapest), pp 225-250, 2001
EJ Palin, MT Dove, SAT Redfern, A Bosenick, CI Sainz-Diaz and MC Warren. Computational study of tetrahedral Al-Si ordering in muscovite. Physics and Chemistry of Minerals 28, 534-544, 2001
M Calleja, MT Dove and EKH Salje. Anisotropic ionic transport in quartz: the effect of twin boundaries. Journal of Physics: Condensed Matter, 13, 9445-9454, 2001

Department of Materials Science and Metallurgy

J. A. Chisholm and P. D. Bristowe, "Ab initio study of the effect of doping on stacking faults in GaN", J. Crystal Growth 230, 432 (2001)
R. Astala and P. D. Bristowe, "Ab initio and classical simulations of defects in SrTiO3", Comp. Mat. Sci. 22, 81 (2001)
H. S. Domingos and P. D. Bristowe, "Electronic structure of twist grain boundaries in ZnO and the effect of Sb doping", Comp. Mat. Sci. 22, 38 (2001)
J. A. Chisholm and P. D. Bristowe, "Formation energies of metal impurities in GaN", Comp. Mat. Sci. 22, 73 (2001)
J. A. Chisholm and P. D. Bristowe, "The electrical activity of GaN doped with transition metal impurities", Modelling Simul. Mater. Sci. Eng. 9, 249 (2001)
R. Astala and P. D. Bristowe, "Ab initio study of the oxygen vacancy in SrTiO3", Modelling Simul. Mater. Sci. Eng. 9, 415 (2001)
J. A. Chisholm and P. D. Bristowe, "Computational study of the effect of Al and In on the formation energies and acceptor levels of Mg and C dopants in GaN", J. Phys. Cond. Matt. 13 8875 (2001)

Department of Physics

C. MOLTENI, R. MARTONAK and M. PARRINELLO First principles molecular dynamics simulations of pressure-induced structural transformations in silicon clusters J. Chem. Phys. 114, 5358-5365 (2001).
C. MOLTENI, I. FRANK and M. PARRINELLO Modelling photoreactions in proteins by density functional theory Comp. Mat. Sci. 20, 311-317 (2001).
A. M. Robinson and C. H. W. Barnes Classical dynamics of electrons in quantized-acoustoelectric-current devices PRB 63 165418 (2001).
M.H.Szymanska, P.B.Littlewood, and R.J.Needs, Excitons in T-shaped quantum wires, Physical Review B, vol. 63, 205317-30, 2001.
J. Rubio, L. Pfeiffer, M.H. Szymanska, A. Pinczuk, S. He, H.U. Baranger, P.B. Littlewood, K.W. West, and B.S. Dennis, Coexistence of excitonic lasing with electron-hole plasma spontaneous emission in one-dimensional semiconductor structures, Solid State Commun., vol. 119, p.271, 2001.
M. COTE, P.D. HAYNES and C. MOLTENI Boron Nitride polymers: new building blocks for organic electronic devices Phys. Rev. B 63, 125207-1-125207-4 (2001).
M. Nekovee, W.M.C. Foulkes, and R.J. Needs Quantum Monte Carlo Analysis of Exchange and Correlation in the Strongly Inhomogeneous Electron Gas Phys. Rev. Lett. 87, 036401 (2001)
A.R. Porter, M.D. Towler, and R.J. Needs Excitons in Small Hydrogenated Si Clusters Phys. Rev. B 64, 035320 (2001)
A.R. Porter, O.K. Al-Mushadani, M.D. Towler, and R.J. Needs Electronic excited-state wave functions for quantum Monte Carlo: Application to silane and methane J. Chem. Phys. 114, 7795 (2001)
R. Gaudoin, M. Nekovee, W.M.C. Foulkes, R.J. Needs, and G. Rajagopal Inhomogeneous Random Phase Approximation and Many-Electron Trial Wave Functions Phys. Rev. B 63, 115115 (2001)
A. Mujica, S. Radescu, A. Munoz, and R.J. Needs High-pressure phases of germanium J. Phys.: Condensed Matter 13, 35 (2001)
W.M.C. Foulkes, L. Mitas, R.J. Needs, and G. Rajagopal Quantum Monte Carlo simulations of Solids Rev. Mod. Phys. 73, 33 (2001)
A. Mujica, S. Radescu, A. Munoz, and R.J. Needs Comparative study of novel structures in silicon and germanium Physica Status Solidi (b) 223, 379 (2001)

2000

Department of Applied Maths and Theoretical Physics

M. Spivack, Radar propagation in 3-dimensional waveguides BAE Systems Research Report (Dec 2000)

Department of Biochemistry

Prediction of membrane protein structure based on silent amino-acid substitutions. A model for the CD3 homodimer. Brigss, J.A.G., Torres, J., Kukol, A. & Arkin, I.T. Nature Struct Biol. Submitted (2000)
13C=18O, a novel spectroscopic probe for proteins of virtually any size: site specific determination of secondary structure and orientation. Torres, J., Kukol, A. & Arkin, I.T. J. Amer. Chem. Soc. Submitted (2000)
The use of a single glycine residue to determine the tilt and orientation of a transmembrane helix. A new structural label for infrared spectroscopy. Torres, J., Kukol, A. & Arkin, I.T. J. Amer. Chem. Soc. Submitted (2000)
Determination of the structure of phospholamban in a lipid bilayer. Spatial restraints resolve the ambiguity arising from interpretations of mutagenesis data. Torres, J., Adams, P.D. & Arkin, I.T. J. Mol. Biol. Submitted (2000)
Mapping the energy surface of transmembrane helix-helix interactions. Torres, J., Kukol, A. & Arkin, I.T. Biophys. J. Submitted (2000)
Recursive use of evolutionary conservation data in molecular modeling of membrane proteins: A model of the multidrug H antiporter EmrE. Torres, J. & Arkin, I.T. Eur. J. Bioch. in press (2000)
Turning an opinion inside-out: Rees and Eisenberg's commentary (Prot. Struct. Func. Gen. 2000,38:121-2) on Are membrane proteins inside-out proteins? (Prot. Struct. Func. Gen. 1999,36:135-43). Stevens, T.J. & Arkin, I.T. Prot. Struct. Func. Gen. in press (2000)
Do more complex organisms have a greater proportion of membrane proteins? Stevens, T.J. & Arkin, I.T. Proteins Struct Func Gen. in press (2000)
Genomic AT bias and transmembrane hydrophobicity Stevens, T.J. & Arkin, I.T. Proteins Science. In press (2000)
Structure of the Influenza C CM2 protein transmembrane domain obtained by site-specific infrared dichroism and global molecular dynamics searching. Kukol, A. & Arkin, I.T. J. Biol. Chem. 275:4225-4229 (2000)
Exploring models of the Influenza A M2 channel - MD simulation in a phospholipid bilayer. Forrest, L.R., Kukol, A., Arkin, I.T., Tieleman, D.P. & Sansom, M.S.P. Biophys J. 78:55-69. (2000)
Structure of Cdc42 bound to the GTPase binding domain of PAK, Morreale, A., Venkatessan, M., Mott, H.R., Owen, D., Nitlispach, D., Lowe P.N. and Laue, E.D. Nature Structural Biology Volume 7(5), 384-388 (2000)

Department of Chemistry

Adsorbate/substrate bonding in elucidated through first-principles theory, Jenkins SJ, King DA, CHEMICAL PHYSICS LETTERS, 2000, 317, pp. 372-380
Q. Ge, S.J. Jenkins and D.A. King Surface magnetic localisation at the atomic scale: CO chemisorbed on Ni{110} Chem. Phys. Lett. 327, 125 (2000)
A role for molecular polarisation in catalytic promotion: CO co-adsorbed with K on Co{10 Jenkins SJ, King DA, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, submitted
New Generalized Gradient Approximation Functionals, A. D. Boese, N. L. Doltsinis, N. C. Handy, and M. Sprik, J. Chem. Phys. 112, 1670 (2000).
Computation of electronic chemical potentials using free energy density functionals, R. Vuilleumier, M. Sprik, and A. Alavi, Journal of Molecular Structure
(THEOCHEM) (2000, in press).

Department of Materials Science and Metallurgy

J. A. Chisholm and P. D. Bristowe, "Stacking fault energies in Si doped GaN: a first principles study", Appl. Phys. Lett. 77, 534 (2000)

Department of Physics

B.C. Allanach , J.P.J. Hetherington, M.A. Parker, B.R. Webber NATURALNESS REACH OF THE LARGE HADRON COLLIDER IN MINIMAL SUPERGRAVITY. JHEP 0008:017,2000
Peter D. Haynes and Michel Cote, Parallel fast Fourier transforms for electronic structure calculations, Comput. Phys. Commun. 130, 130-136 (2000)
P.R.C. Kent, M.D. Towler, R.J. Needs, and G. Rajagopal Carbon clusters near the crossover to fullerene stability Phys. Rev. B 62, 15394 (2000)
Y. Lee, P.R.C. Kent, M.D. Towler, R.J. Needs, and G. Rajagopal Pseudopotentials for Correlated-Electron Calculations Phys. Rev. B 62, 13347 (2000)
M.D. Towler, Randolph Q. Hood, and R.J. Needs Minimum principles and level splitting in quantum Monte Carlo excitation energies: application to diamond Phys. Rev. B 62, 2330 (2000)
K.C. Huang, R.J. Needs, and G. Rajagopal Comment on Quantum Monte Carlo study of the dipole moment of CO [J. Chem. Phys. 110, 11700 (1999) J. Chem. Phys. 112, 4419 (2000)
R. Haydock, Convergent method for calculatiing the properties of many interacting electrons, Physical Review B61, 7953, (2000).
K.E. Novik and P.V. Coveney, Spinodal decomposition of off-critical quenches with a viscous phase using dissipative particle dynamics in two and three spatial dimensions, Phys. Rev. E 61, 435 (2000).

Department of Materials Science and Metallurgy

K. L. Anderson and G. Goldbeck-Wood, Simulation of thickening growth in polymer crystallization, Polymer, in press (2000).
J. A. Elliott and A.H. Windle, A dissipative particle dynamics method for modelling the geometrical packing of filler particles in polymer composites, submitted to J. Chem. Phys. (2000).

Department of Earth Sciences

M.C. Warren, S.A.T. Redfern, and M.T. Dove. Ab initio simulations of cation ordering in oxides: application to spinel. J. Phys.: Cond. Mat. 12 L43-L48 (2000).
MT Dove, AKA Pryde and DA Keen. Phase transitions in tridymite studied using Rigid Unit Mode theory, Reverse Monte Carlo methods and molecular dynamics simulations. Mineralogical Magazine 64, 267-283, 2000
MC Warren, MT Dove and SAT Redfern. Disordering of MgAl2O4 spinel from first principles. Mineralogical Magazine 64, 311-317, 2000
K Trachenko, MT Dove and E Salje. Modelling the percolation type transition in radiation damage. Journal of Applied Physics 87, 7702-7707, 2000
MT Dove, KD Hammonds, MJ Harris, V Heine, DA Keen, AKA Pryde, K Trachenko and MC Warren. Amorphous silica from the Rigid Unit Mode approach. Mineralogical Magazine 64, 377-388, 2000
A Bosenick, MT Dove and CA Geiger. Simulation studies of pyrope-grossular solid solutions. Physics and Chemistry of Minerals 27, 398-418, 2000
MT Dove, A Bosenick, ER Myers, MC Warren, and SAT Redfern. Modelling in relation to cation ordering. Phase Transitions 71, 205-226, 2000
KO Trachenko, MT Dove, MJ Harris and V Heine. Dynamics of silica glass: Two-level tunneling states and low-energy floppy modes. Journal of Physics: Condensed Matter 12, 8041-8064, 2000
MT Dove, KO Trachenko, MG Tucker and DA Keen. Rigid Unit Modes in framework structures: theory, experiment and applications. Reviews in Mineralogy and Geochemistry 39, 1-33, 2000

Department of Engineering

A.C.Palmer, A.M.Britto, B.Muhunthan, A.Thurairajah, BURIED PIPELINES UNDER LANDSLIDES, (Conference Proceedings), The Engineering Faculty of University of Peradeniya jubilee Congress June 29,30,July 1 of 2000
N.Rycroft, A..M.Savill and W.N.Dawes, Towards Accurate Prediction of Heat Transfer in Complex Geometries, Proc. Int. Conf. Heat & Mass Transfer, Nagoya (2000)
W.N.Dawes, P.C.Dhanasekaran, A.A.J.Demargne, W.P.Kellar and A.M.Savill, Reducing Bottlenecks in the CAD-to-Mesh-to-Solution Cycle Time to Allow CFD to Participate in Design, ASME Gas Turbine Expo Conference, Munich (2000) and to appear in J.Turbomachinery (2000).
P.Birkby, R.S.Cant and A.M.Savill, The Application of a Laminar Flamelet Model to Confined Explosion Hazards, To appear in J. Flow Turbulence & Combustion (2000).
K.W.Jenkins, R.S.Cant,Flame turbulence Interaction Studies Using Parallel DNS, Submitted to 28th Int Symposium on Combustion, Edinburgh, (2000).
Modelling of injection in sand, S W Lee, M D Bolton, R J Mair, K Soga, G R Dasari, and T Hagiwara, Proceedings of International Conference on Tunnels and Underground Structures (ICTUS 2000), 26-29 November 2000, Singapore.

1996-1999

Department of Physics

A. Williamson, G.Rajagopal, R.J. Needs, L. Fraser, A. James, W.M.C. Foulkes and P. Maccallum, Optimized Wavefunctions for quantum Monte Carlo studies of Atoms and Solids, Physical Review B 53 , 9640 (1996).
R.J. Needs, G. Rajagopal, A.J. Williamson, L.M. Fraser, S.D. Kenny, W.M.C. Foulkes, A.J. James, and P. Maccallum Quantum Monte Carlo studies of electronic systems , J. Korean Physical Society 29, S116-S120 (1996)
S.D. Kenny, G.Rajagopal, R.J. Needs, A.J. Williamson, W-K Leung, L.M. Fraser, W.M.C. Foulkes and M.J. Godfrey, Quantum Monte Carlo Calculations of Relativistic Corrections to the Energy of the Homogeneous Electron Gas., Physical Review Letters, 77 1099 (1996).
A.J. Williamson, G.Rajagopal, R.J. Needs, L.M. Fraser, W.M.C. Foulkes Y. Wang and M.-Y. Chou, Elimination of Coulomb finite size effects in quantum many-body simulations., Physical Review B55 R4867 (1997).
R.Q. Hood, M.-Y. Chou, A.J. Williamson, G.Rajagopal, R.J. Needs, W.M.C. Foulkes Quantum Monte Carlo Investigation of Exchange and Correlation in Silicon., Physical Review Letters 78, 3350, 1997.
R.Q. Hood, M.-Y. Chou, A.J. Williamson, G. Rajagopal, and R.J. Needs, Exchange and correlation in silicon. Physical Review B 57 , 8972, (1998).
A.J. Williamson, R.Q. Hood, R.J. Needs, G. Rajagopal Diffusion Quantum Monte Carlo Calculation of the excited states of Silicon, Physical Review B 57 , 12140, (1998).
P.R.C. Kent, R.Q. Hood, M.D. Towler, R.J. Needs and G. Rajagopal, Quantum Monte Carlo calculations of the one-body density matrix and excitation energies of silicon, Physical Review B 57 , 15293, (1998).
P.R.C. Kent, R.Q. Hood, A.J. Williamson, R.J. Needs, W.M.C. Foulkes and G. Rajagopal Finite size errors in quantum many-body simulations of extended systems, Physical Review B59, 1917 (1998).
P.R.C. Kent, R.J. Needs and G. Rajagopal. Monte Carlo energy and variance minimization techniques for optimizing many-body wave functions, Physical Review B59, 12344, (1999).
W.K. Leung, R.J. Needs, G. Rajagopal, S. Itoh and S. Ihara Calculations of Silicon Self-Interstitials Defects, Physical Review Letters 83 , 2351, (1999).
W.M.C. Foulkes, R.Q. Hood, and R.J. Needs, Symmetry Constraints and Diffusion Quantum Monte Carlo Calculations of Excited-State Energies, Physical Review B60, 4558, (1999).
W.M.C. Foulkes, L. Mitas, R.J. Needs and G. Rajagopal, Quantum Monte Carlo simulations of Solids, accepted for publication in Reviews Of Modern Physics.
N. Marzari, David Vanderbilt, and M.C. Payne, Ensemble density-functional theory for ab-initio molecular dynamics of metals and finite-temperature insulators, Phys. Rev. Lett. 79, 1337 (1997).
C. Molteni, N. Marzari, M.C. Payne, and V. Heine, Sliding mechanisms in aluminum grain boundaries, Phys. Rev. Lett. 79, 869 (1997).
N. Marzari, D. Vanderbilt, Alessandro De Vita, and M.C. Payne, Thermal contraction and disordering of the Al(110) surface, Phys. Rev. Lett. 82, 3296 (1999).
First-principles calculation of the energy and structure of two solid surface phases on Ir100, Q. Ge, D.A. King, N. Marzari, and M.C. Payne, Surface Science 418 529 (1998).
M.D. Segall, M.C. Payne, S.W. Ellis, G.T. Tucker, R.N. Boyes, An ab Initio Approach to the Understanding of Cytochrome P450 - Ligand Interactions, Xenobiotica 28, 15-20 (1998)
M.D. Segall, M.C. Payne, S.W. Ellis, G.T. Tucker, R.N. Boyes, First Principles Calculation of the Activity of Cytochrome P450, Phys. Rev. E 57, 4618 (1998)
M.D. Segall, M.C. Payne, S.W. Ellis, G.T. Tucker, R.N. Boyes, Ab Initio Molecular Modeling in the Study of Drug Metabolism, Eur. J. Drug Metab. Pharmacokin. 22, 283-289
M.D. Segall, M.C. Payne, S.W. Ellis, G.T. Tucker, R.N. Boyes, Evidence for Stabilisation of Low Spin State of Cytochrome P450 due to Shortening of the Proximal Haem Bond, Chem. Res. Tox. 11 pp. 962-966
M.D. Segall, M.C. Payne, S.W. Ellis, G.T. Tucker, P.J. Eddershaw, First Principles Investigation of Singly-reduced Cytochrome P450, Xenobiotica, 29, 561-571 (1999)

Department of APPLIED MATHEMATICS & THEORETICAL PHYSICS

(e,2e) processes with positive ion targets in coplanar symmetric geometry O. Rath Spivack,J. Rasch, Colm T. Whelan, R. J. Allan, H. R. J. Walters, J. Phys. B, 31, 1998, p.845-858
Influence of Coulomb boundary conditions for (e,2e) processes on the K shell of high Z atoms, L. U. Ancarani, S. Keller, H. Ast, Colm T. Whelan, H. R. J. Walters, R.M. Dreizler, J. Phys. B 31, 1998, p. 609-623
Gauge discrepancies in the calculation of helium, S. P. Lucey, J. Rasch, Colm T. Whelan, H. R. J. Walters, J. Phys. B31, 1998, 1237-1258
Second order effects in (e,2e) excitation-ionization of helium to He⁺(n=2), P. J. Marchalant, Colm T. Whelan, H. R. J. Walters, H R J, J. Phys. B 31, 1998, p. 1141-1178
On the use of analytic ansatz 3 body wavefunctions in the study of (e,2e) and related processes, S. P. Lucey, J. Rasch, Colm T. Whelan, Proc. Roy. Soc. A, 1998, 455, 349-383
On the numerical evaluation of a class of integrals occuring in scattering problems, J. Rasch, Colm T. Whelan, Comp. Phys. Commun., 101, 1997, p.31-46
Strong interference effects in the TDCS of neutral atom targets, J. Rasch, Colm T. Whelan, R. J. Allan, S. P. Lucey, H. R. J. Walters, Phys. Rev. A56, 1997, p. 1379-1383
On the numerical evaluation of six dimensional integrals occuring in scattering problems, J. Rasch, S. P. Lucey, Colm T. Whelan, H. R. J. Walters, Comp. Phys. Commun., 101, 1997, 197-205
On the Addition theorem for Jacobi polynomials, J. Rasch, in Coincidence Studies of electron and photon impact ionisation, Colm T. Whelan, H. R. J. Walters, edited, Plenum, 1997, p. 195-198
An explanation of the structure observed in out-of-plane symmetric measurements on Helium, J. Rasch, Colm T. Whelan, R. J. Allan, H. R. J. Walters in Coincidence Studies of electron and photon impact ionisation, Colm T. Whelan, H. R. J. Walters, edited, Plenum, 1997, p. 195-194
The normalisation of the experimental triple differential cross section of noble gas atoms in extreme asymmetric geometry, J. Rasch, Colm T. Whelan, R. J. Allan, H.R. J. Walters in Coincidence Studies of electron and photon impact ionisation, Colm T. Whelan, H. R. J. Walters, edited, Plenum, 1997, p. 305-318
Bethe-ridge effects in (e,2e) on H- (using 6DIME), S. P. Lucey, J. Rasch, Colm T. Whelan, R. J. Allan, H. R. J. Walters in Coincidence Studies of electron and photon impact ionisation, Colm T. Whelan, H. R. J. Walters, edited, Plenum, 1997, p. 287-296
Electron impact ionisation of hydrogenic ions in asymmetric geometries, O. Rath-Spivack, J. Rasch, Colm T. Whelan, R. J. Allan, H. R. J. Walters, in Coincidence Studies of electron and photon impact ionisation, Colm T. Whelan, H. R. J. Walters, edited, Plenum, 1997, p. 279-286
(e,2e) excitation-ionization and excitation autoionization of helium, P. Marchalant, Colm T. Whelan, H. R. J. Walters, in Coincidence Studies of Electron and Photon Impact Ionization, Colm T. Whelan, H. R. J. Walters edited, Plenum, 1997, p. 21-44
Electron impact ionization of hydogenic ions in asymmetric geometry, O. Rath-Spivack, J. Rasch, Colm T. Whelan, R. J. Allan, H. R. J. Walters, in Coincidence Studies of Electron and Photon Impact Ionization, Colm T. Whelan, H. R. J. Walters edited, Plenum, 1997, p. 279-286
Progrss report on relativistic (e,2e) processes, R. M. Dreizler, Colm T. Whelan, H. R. J. Walters, H. Ast, S. Keller, in Coincidence Studies of Electron and Photon Impact Ionization, Colm T. Whelan, H. R. J. Walters edited, Plenum, 1997, p. 199-206
Coulomb boundary conditions for relativistic (e,2e) processes, L. U. Ancarani, S. Keller, H. Ast, Colm T. Whelan, H. R. J. Walters, R. M. Dreizler, in Coincidence Studies of Electron and Photon Impact Ionization, Colm T. Whelan, H. R. J. Walters edited, Plenum, 1997, p. 215-220
Structure of the triply differential cross section in the recoil region in relativistic electron impact ionization, K.-H. Besch, T. Kull, M. Sauter, W. Nakel, H. Ast, S. Keller, Colm T. Whelan, L. U. Ancarani, H. R. J. Walters, in Coincidence Studies of Electron and Photon Impact Ionization, Colm T. Whelan, H. R. J. Walters edited, Plenum, 1997, p. 207-214
A theoretical/experimental investigation of the triple differential cross section for electron impact ionization of Kr 4p and Xn 5p, J. Rasch, M. Zitnik, L. Avaldi, Colm T. Whelan, G. Stefani, R. Camilloni, R. J. Allan, H. R. J. Walters, Phys. Rev. A56, 1997, p. 4644-4655
Structure of the triply differential cross section in the recoil region in relativistic electron impact ionization II. Theoretical analysis, R. M. Dreizler, H. Ast, S. Keller, Colm T. Whelan, L. U. Ancarani, H. R. J. Walters, J. Phys. B 30, 1997, p. L77-80
Triple differential cross sections for the electron-impact ionization of argon and neon, S. Rioual, B. Rouvello, A. Pochat, J. Rasch, H. R. J. Walters, Colm T. Whelan, R. J. Allan, J. Phys. B 30, 1997, p. L475-L480
Spin dependence of (e,2e) collisions on lithium at 54.4 eV, Streun M, Baum G, Blask W, Rasch J, Jones S, Madison D H, Walters H R J and Whelan C T,(1998), J Phys B,31, 4401-4411
Whelan C T and Rasch J (1999), Partial Wave Integrals, in High Performance Computing edited by R J Allan et al, Plenum Press, 301-306
Rasch J, Lucey SP, Whelan C T and Walters H R J,(1999) Application of 6DIME : on He,in High Performance Computing edited by R J Allan et al Plenum Press, 285-291
Rasch J, Whelan C T, Lucey S P, Dal Capello C and Walters H R J 6 Dimensional Integrals and Supercomputers, Computer Physics Communications (1999),114, 378-384
Whelan C T (e,2e) Processes in Whelan, Dreizler, Macek and Walters edited, New Directions in Atomic Physics, Plenum, 87-104
Essex D W and Whelan C T On the use of the (e,2e) technique as a surface probe in Whelan Dreizler, Macek and Walters , edited, New Directions in Atomic Physics, Plenum, 315-318
Essex D W and Whelan C T On the scattering of charged particles from metalic surfaces in Whelan et al, edited, New Directions in Atomic Physics, Plenum, 301-308
Rasch J and Whelan C T Characteristics of low energy (e,2e) processes in Whelan et al, edited, New Directions in Atomic Physics, Plenum, 346-354
Pinkás A A, Coplan M A, Moore J H, Jones S, Madison D H, Rasch J, Whelan C T, Allan R J, and Walters H R J, Triple differential cross sections for electron impact ionization of Helium, Neon and Argon from 0.1 to 1 keV, theory and experiment compared in Whelan et al, edited, New Directions in Atomic Physics, 319-332
Marchalant P, Rasch J, Whelan C T and Walters H R J, Electron impact ionization with two active target electrons in Whelan et al, edited, New Directions in Atomic Physics, 355-360
Keller S, Ast H, Anncarani L U, Whelan C T, Walters H R J and Dreizler R M, Remarks on the theory of 3 body effects in relativistic (e,2e) processes, J Phys B, 1998, 31, L873-L876
Keller S, Dreizler R M, Ancarani L U, Walters H R J and Whelan C T, Interpretation of relativistic (e,2e) experiments in coplanar asymmetric geometry:atomic number dependent effects, Phys Rev A, 59, 1284-1290
Nakel W and Whelan C T, Relativistic (e,2e) Processes, Physics Reports,315, 409-471
Essex D W, Nellist P and Whelan C T, (1999), Limitations of the dipole approximation in calculations for the scanning transmission microscope Ultra Micros, in press
Rouvello B, Rioual S, Röder J, Pochat A, Rasch J, Whelan C T, Walters H R J and Allan R J, (1998), Coulomb three body effects in the electron impact ionization of argon, Phys Rev A, [57 3621-3626
Taouil I, Duguet A, Lahmam-Bennani A, Lohmann B, Rasch J, Whelan C T and Walters H R J, (1999), (e,2e) ionization of the 2p orbital of argon, J Phys B, 32, L5-L11
Rasch J and Whelan C T, (1999), Three body effects in low energy (e,2e) processes Proceedings of the 15th International Conference on the Application of Accelerators in Research and Industry, American Institute of Physics, 118-121
Keller S, Ast H, Ancarani L U, Whelan C T, Walters H R J,(1998), J Phys B, Remark on the theory of 3 body effects in relativistic (e,2e) processes,31, L873-L876.
Rasch J, Whelan C T, Lucey S P, Dal Cappello C, Walters H R J,(1998), 6 dimensional integrals and supercomputers, Computer Physics Commun, 114, 378-384
Whelan C T,(1999),Inner Shell Ionization Processes , in K K Sud and B J Ahuja, edited Advances in Atomic and Molecular Physics, Kluwer, in press
Keller S, Dreizler R M, Ancarani L U, Ast H, Walters H R J and Whelan C T,(1999), Interpretation of relativistic (e,2e) experiments in coplanar asymmetric geometry: atomic number dependent effects, Phys Rev A,59,1284-1290
Essex D W and Whelan C T,(1999),Grazing angle (e,2e) calculations for surface adsorbates, Journal de Physique, IV, Pr 6,165-169.
Whelan C T and Essex D W,(1999), Ionization theory in the scanning transmission electron microscope (STEM), Journal de Physique, IV, Pr 6,175-179
Keller S, Ancarani L U, Ast H, Walters H R J and Whelan C T,(1999), Analysis of relativistic (e,2e) experiments in coplanar asymmetric geometry, Journal de Physique,IV,Pr 6, 215-218
Ancarani L U, Ast H, Keller S, Dreizler R M,Whelan C T and Walters H R J, (1999), Analysis of semi-relativistic approximations for relativistic (e,2e) experiments, Journal de Physique, IV, Pr 6, 225-228
Essex D W, Pyper N C and Whelan, C T, (1999), Calculations of the He, 1s-2p energy shift observed in STEM experiments on helium bubbles in irradiated materials, in C Kiely edited, Electron Microscopy and Analysis, 1999, Institute of Physics Publishing, Bristol, in press
Marchalant P J, Rasch J, Whelan C T, Madison D H, and Walters H R J, (1999), First and second Born calculations of (e,2e) excitation-ionization of helium, J Phys B,in press
Whelan C T,(1999), Recent advances in our understanding of (e,2e) processes, in Y. Itikawa, edited, Proceedings of the International Conference on Photonic, Atomic, and Electronic and Collisions, American Institute of Physics, in press
Pyper N C, Essex D W and Whelan C T, (1999),The excitation energy for helium atoms in liquid helium, solid helium and helium bubbles in metals, Phil Mag B, submitted
Cavanagh S J, Lohmann B, Rasch J, Whelan C T, Walters H R J,(1999), Experimental and theoretical determination of the triple differential cross section for Kr(4p)electron impact ionization, Phys Rev A,60,2977-2982
Whelan C T,(1999), Towards an understanding of fragmenation processes in atomic collision, Science,in press
Perturbation Theory and Renormalization Group for the Diffusivity Tensor in Anisotropic Random Gradient Flows., D S Dean, I T Drummond and R R Horgan J. Phys. A: Math.Gen. 28 6013-6025, (1995)
Renormalization of Drift and Diffusivity in Random Gradient Flows, D S Dean, I T Drummond and R R Horgan J. Phys. A: Math. Gen. 29 7867-7879, (1996)
The Upsilon Spectrum from NRQCD with Improved Action, T Manke, I T Drummond, R R Horgan and H P Shanahan Phys. Letts. B 408 308-314, (1998)
Effective Drift and Diffusivity in non-Gaussian Random Gradient Flows, I T Drummond, R R Horgan and C A da Silva Santos J. Phys. A: Math. Gen. 31 1341-1352, (1998)
Hybrid Quarkonia with High Statistics from NRQCD, T Manke, I T Drummond, R R Horgan and H P Shanahan Nucl. Phys. B (Procl. Suppl.) 63A-C 332-334, (1998)
Heavy Hybrids from NRQCD, T Manke, I T Drummond, R R Horgan and H P Shanahan Phys. Rev. D (Rapid Communications) 57 R3829-R3836 (1998)
Inertial Effects in the Short Range Toy Model (Kramers problem), D S Dean, I T Drummond, R R Horgan and C A da Silva Santos accepted for publication in Europhysics Letters.
The nature of the continuum limit in the 2D RP² gauge model, S. M. Catterall, M. Hasenbusch, R. R. Horgan, R. L. Renken Accepted for publication in Physical Review D
Monte-carlo renormalization group study of gauged RP(2) spin models in two dimensions, S. M. Caterall, M. Hasenbusch, R. R. Horgan, R. L. Renken Nucl.Phys.Proc.Suppl. 63 (1998) 670-672
NRQCD on an anisotropic lattice., I T Drummond, R R Horgan, T Manke and H P Shanahan to be published in Nucl Phys B (Proc Suppl) 1998
Tests of the Continuum Limit for the $SO(4)$ Principal Chiral Model and the prediction for $\Lambda_\barMS$. Phys. Rev. D53 5075-5089 (1996), hep-lat/9511004
The Chern Simons number as an order parameter: classical sphaleron transitions for SU(2)-Higgs field theories GeV, H.P. Shanahan and A.C. Davis, Phys. Lett. B 341, 135-140, 1998.
Report of the Beyond the Standard Model Working Group of the 1999 Phenomenology Workshop on Collider Physics (Durham), B.C. Allanach et al, J. Phys. G: Nucl. Part. Phys. 26 (2000) p. 1-41.
Rucklidge, A.M., Weiss, N.O., Brownjohn, D.P., Matthews, P.C. & Proctor, M.R.E. Compressible magnetoconvection in three dimensions: pattern formation in a strongly stratified layer, J. Fluid Mech., in press.
Weiss, N.O., Rucklidge, A.M., Proctor, M.R.E., Matthews, P.C. & Brownjohn, D.P. Numerical studies of pattern formation in three-dimensional magnetoconvection, Prog. Theor. Phys. Supp. No. 138, 674-683, 2000.
Tao, L.L., Weiss, N.O., Brownjohn, D.P. & Proctor, M.R.E. Flux separation in stellar magnetoconvection, Astrophys. J. 496, L39-L42, 1998.
Mestel, L. & Gough, D.O., eds, Report of a Royal Astronomical Society Discussion Meeting, Astronomy & Geophysics, 39, 3.25-3.26, (1998)
Lam, J.S.-L. & Dritschel, D.G., On the beta-drift of an initially circular vortex patch, J. Fluid Mech. (submitted) (1998)
Malik N.A. and Vassilicos J.C., A Lagrangian Model Of Turbulent Dispersion With Turbulent-like Flow Structures: Comparison With DNS For Two-particle Statistics, Physics of Fluids, 11, 6, (1998).

Department of CHEMISTRY

M.P. Chipperfield, Multiannual Simulations with a Three-Dimensional Chemical Transport Model, Journal of Geophysical Research, 104, 1781, 1999.
C. Bridgeman, Parallelisation and Performance of a Stratospheric Chemical Transport Model, Proceedings of the High Performance Computing Initiative Conference, UMIST, Manchester, 12-14 January, 1998. Plenum (to appear).
M.P. Chipperfield and R.L. Jones, Relative Influences of atmospheric chemistry and transport on Arctic O3 trends, Nature, 400, 551-554, 1999.
G. Hansen, M. P. Chipperfield Ozone depletion at the edge of the Arctic polar vortex 1996/1997, J. Geophys. Res., 104, 1837-1845, 1999.
Site symmetry dependence of repulsive interactions between chemisorbed oxygen atoms on Pt Ge Q, Hu P, King DA, Lee MH, White JA, Payne MC, JOURNAL OF CHEMICAL PHYSICS, 1997, Vol.106, No.3, pp.1210-1215
Vibrational frequencies for NO chemisorbed on different sites: DFT calculations on Pd clusters, Perez Jigato M, Somasundram K, Termath V, Handy NC, King DA, SURFACE SCIENCE, 1997, Vol.380, No.1, pp.83-90
Dynamics of hydrogen dissociation on Pt{100}: Steering, screening and thermal roughening effects, Pasteur AT, Dixon Warren SJ, Ge Q, King DA, JOURNAL OF CHEMICAL PHYSICS, 1997, Vol.106, No.21, pp.8896-8904
Ab initio diffusional potential energy surface for CO chemisorption on Pd{110} at high coverage: Coupled translation and rotation, Hu P, King DA, Crampin S, Lee MH, Payne MC, JOURNAL OF CHEMICAL PHYSICS, 1997, Vol.107, No.19, pp.8103-8109
Energetics, geometry and spin density of NO chemisorbed on Pt{111}, Ge Q, King DA, CHEMICAL PHYSICS LETTERS, 1998, Vol.285, No.1-2, pp.15-20
First principles calculation of the energy and structure of two solid surface phases on Ir{100}, Ge Q, King DA, Marzari N, Payne MC, SURFACE SCIENCE, 1998, Vol.418, pp.529-35
Lateral potential energy surfaces for molecular chemisorption on metals from experiment and theory: NO on Pt{110}-(1 $\times$ 2), Brown WA, Ge Q, Sharma RK, King DA, CHEMICAL PHYSICS LETTERS, 1999, 299, pp. 253-9.
The chemisorption of spin polarised NO on Ag{111}, P'erez Jigato M, King DA, Yoshimori A, CHEMICAL PHYSICS LETTERS, 1999, 300, pp. 639-44.
The chemisorption and dissociation of ethylene on Pt{111} from first principles, Ge Q, King DA, JOURNAL OF CHEMICAL PHYSICS, 1999, 110, pp. 4699-4702
NO monomer and (NO)_x polymeric chain chemisorption on Pt{110}; structure and energetics, Brown WA, Sharma RK, Ge Q, King DA, JOURNAL OF CHEMICAL PHYSICS, 1999, 110, pp. 12082-12088
Surface diffusion potential energy surfaces from first principles: CO chemisorbed on Pt{110}, Ge Q, King DA, JOURNAL OF CHEMICAL PHYSICS, 1999, 111, pp. 9461-9464
First-principles theoretical studies of the structural, electronic and magnetic properties of Co10-A, Jenkins SJ, King DA, CHEMICAL PHYSICS LETTERS, 1999, 309, pp. 434-440
First principle determination of the pK of water, M. Sprik, Chemical Physics, (1999, accepted).

THE COMPUTER LABORATORY

A C Norman and J P Fitch CABAL, Proc PASCO 97, Maui, July 1997
M Matooane and A C Norman A Parallel Symbolic Computation Environment: Structures and Mechanics In Proccedings of European Conference on Parallel Computing Euro-Par'99. (1999). Patrick Amestoy et. al (editors). Springer. Pages 1492-1495.

DEPARTMENT OF BIOCHEMISTRY

Structure of the HIV-1 Vpu transmembrane complex determined by site-specific FTIR dichroism and global molecular dynamics searching. Kukol, A. & Arkin, I.T. Biophys J. 77:1594-1601 (1999)
Are membrane proteins inside-out proteins? Stevens, T.J. & Arkin, I.T. Prot. Struct. Func. Gen. 36:135-143 (1999)
Experimentally based orientational refinement of membrane protein models: A structure for the Influenza A M2 H channel. Kukol, A., Adams, P.D., Rice, L.M., Brünger, A.T. & Arkin, I.T. J. Mol. Biol. 286:951-962. (1999)

DEPARTMENT OF ENGINEERING

K.W.Jenkins, L.L.Leboucher, W,K,Bushe, R.S.Cant,DNS of Turbulent Flames, Proc, High Performance Computing, Manchester, Plenum Publisher, (1998).
S. Dj. Mesarovic and N. A. Fleck , Spherical Indentation of Elastic-plastic Solids, Submitted to Proc Roy. Soc. A. (1998).
S. Dj. Mesarovic and N. A. Fleck , The Contact Between Elastic-plastic Particles, Submitted to Proc Roy. Soc. A. (1998).
M.J. Rutter and J. Robertson, Ab-initio calculation of electron affinities of diamond surfaces, Physical Review B 57, 9241 (1998).
M.J. Rutter and J. Robertson, Ab-initio calculation of electron affinities of diamond surfaces, Computational Materials Science 10, 330 (1998).
K.W.Jenkins, R.S.Cant,DNS of Turbulent Flame Kernels, 2nd AFOSR Int Symposium on DNS and LES, New Jersey, Kluwer Publisher (1999).

DEPARTMENT OF EARTH SCIENCES

K.D Hammonds, V Heine and M.T. Dove. Insights into zeolite behaviour from the rigid unit mode model. Phase Transitions, 61, 155 (1997)
A.K.A Pryde, K.D. Hammonds, MT Dove, V Heine, JD Gale and MC Warren, Rigid units and the negative thermal expansion in ZrW2O8. Phase Transitions, 61, 141 (1997)
V Heine, MT Dove, A De Vita, J Ortega and E Myers, Computational studies of Si/Al ordering in aluminosilicate framework structures. Phase Transitions, 61, 51 (1997)
K.D Hammonds, H. Deng, V Heine and M.T. Dove. How floppy modes give rise to adsorption sites in zeolites. Physical Review Letters 78, 3701 (1997)
K.D. Hammonds, V. Heine and M.T. Dove. Rigid Unit Modes and the quantitative determination of the flexibility possessed by zeolite frameworks. Journal of Physical Chemistry B 102, 1759 (1998)
E.R. Myers, V. Heine and M.T. Dove. Thermodynamics of Al/Al avoidance in the ordering of Al/Si tetrahedral framework structures. Physics and Chemistry of Minerals 25, 457 (1998)
K. Trachenko, M.T. Dove, K.D. Hammonds, M.J. Harris and V. Heine. Low-energy dynamics and tetrahedral reorientations in silica glass. Physical Review Letters 81, 3431 (1998)
M. Gambhir, V. Heine and M.T. Dove. A one-parameter model of a rigid-unit structure. Phase Transitions 61, 125 (1997)
KA Pryde, MT Dove and V Heine, Simulation studies of ZrW2O8 at high pressure. , Journal of Physics: Condensed Matter 10, 8417, 1998
KD Hammonds, A Bosenick, MT Dove and V Heine, Rigid Unit Modes in crystal structures with octahedrally-coordinated atoms. , American Mineralogist 83, 476, 1998
M. Gambhir, M.T. Dove and V. Heine. Rigid Unit Modes and dynamic disorder: SiO2 cristobalite and quartz. Physics and Chemistry of Minerals, 26, 484, 1999.
M.T. Dove, M. Gambhir and V. Heine. Anatomy of a structural phase transition: Theoretical analysis of the displacive phase transition in quartz and other silicates, Physics and Chemistry of Minerals, 26, 344, 1999.
A.K.A. Pryde, M.T. Dove and V. Heine and K.D. Hammonds. Exotic distributions of rigid unit modes in the reciprocal spaces of framework aluminosilicates. Mineralogical Magazine (in press)
M.T. Dove, M.C. Warren, A.K.A. Pryde and B. Winkler. Phonon free energy, polytype phase transitions in PbI2, rigid unit modes, and surface entropy. In Proceedings of Aperiodic'97, ed. M de Boissieu, J-L Verger-Gaugry and R Currat (World Scientific), p. 541, 1998., p. 541, 1998.
M.T. Dove, K.D. Hammonds and K. Trachenko. Floppy modes in crystalline and amorphous silicates. in Rigidity Theory and Applications, ed. MF Thorpe and PM Duxbury (Plenum) p. 217, 1999.
M.T. Dove. Order/disorder phenomena in minerals: ordering phase transitions and solid solutions. in Microscopic processes in Minerals (ed. CRA Catlow, K Wright and MT Dove) (in press)
M.T. Dove, K.D. Hammonds, M.J. Harris, V. Heine, D.A. Keen, A.K.A. Pryde, K. Trachenko and M.C. Warren. Amorphous silica from the Rigid Unit Mode approach. Mineralogical Magazine (submitted), 1999.
A. Bosenick, MT Dove and CA Geiger, Simulation studies of pyrope grossular solid solutions Physics and Chemistry of Minerals (submitted), 1999.
A.K.A. Pryde and M.T. Dove. The dynamic behaviour of tridymite : molecular dynamics simulations. Physics and Chemistry of Minerals (submitted), 1999.
A.K.A. Pryde and M.T. Dove. Interatomic pair potentials for silica and the challenge of simulating the phase transitions in tridymite. Physics and Chemistry of Minerals (submitted), 1999.
M.T. Dove, A. Bosenick, M.C. Warren, S.A.T. Redfern and E.R. Myers. Modelling in relation to cation ordering. Phase Transitions (submitted)
M.C.Warren, M.T.Dove and S.A.T.Redfern. Disordering of MgAl₂O₄ spinel from first principles., Mineralogical Magazine, (submitted).
M.C.Warren, M.T.Dove and S.A.T.Redfern. Thermodynamics of Mg/Al disorder in MgAl₂O₄ spinel from first principles. Mineralogical Magazine 62 October 1998 (in press).
J.F. Blackburn and E.K.H. Salje. Time evolution of twin domains in cordierite: a computer simulation study. Physics and Chemistry of Minerals, 26, No. 4, 275, (1999).
J.F. Blackburn and E.K.H. Salje. The formation of needle shaped twin domains in cordierite: a computer simulation study. Journal of Applied Physics, 85, No. 4, 2414, (1999).
J.F. Blackburn and E.K.H. Salje. Sandwich domain walls in cordierite: a computer simulation study. Journal of Physics: Condensed Matter Physics, [11, No. 24, 4747, 1999.
J. Novak and E.K.H. Salje. Simulated mesoscopic structures of a domain wall in a ferroelastic lattice. European Physical Journal B 4, 279 (1998)
J. Novak and E.K.H. Salje. Surface structure of domain walls. Journal of Physics: Condensed Matter Physics 10, L359 (1998)
M.C.Warren, S.A.T.Redfern and R.Angel, Change from six-fold to five-fold coordination of silicate polyhedra: insights from first-principles calculations of CaSi2O5, Phys. Rev. B. 59 9149-9154 (1999)
W T Lee, E K H Salje, Martin T Dove, Effect of Surface Relaxations on the Equilibrium Growth Morphology of Crystals: Platelet Formation, Submitted to Journal of Physics: Condensed Matter, 1999.
EKH Salje, A Aird, K Locherer, S Hayward, J Novak, J Chrosch, Ferroelastic twin walls for nanotechnological applications, FERROELECTRICS, 223, No.1-4, pp.1-10, (1999).
M.C. Warren, S.A.T. Redfern, and M.T. Dove. Ab initio simulations of cation ordering in oxides: application to spinel. J. Phys.: Cond. Mat. 12 L43-L48 (2000).

The Medical School

R. E. Ansorge et al, submitted to IEEE Transactions on Medical Imaging (Sept 1999), Parallel Computing with MPI for Medical Imaging Codes.
R.E.Ansorge et al, IEEE Transactions on Applied Superconductivity, (to be published), Use of Parallel Supercomputing to Design Magnetic Resonance Systems.
M.Coley et al, submitted to Magnetic resonance Imaging (July 1999), Mapping the results of rigid body registrations for multiple, overlapping, spatially segmented regions of two three dimensional images of the same human head.

Department of Materials Science and Metallurgy

K. L. Anderson and G. Goldbeck-Wood, Simulation of thickening growth in polymer crystallization, Proc. Am. Chem. Soc. PMSE 81, 215 (1999).

Department of Anatomy

S.N. Baker, and R.N. Lemon, Precise Spatiotemporal Repeating Patterns in Monkey Primary and Supplementary Motor Areas Occur at Chance Levels , Journal of Neurophysiology (in press).