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HPC Publication List

• 2012 (21 in total)
• 2011 (31 in total)
• 2010 (15 in total)
• 2009 (12 in total)

2012

1. Allen, J.P., Marmier, A. and Parker, S.C., 2012. Atomistic simulation of surface selectivity on carbonate formation at calcium and magnesium oxide surfaces. Journal of Physical Chemistry C, 116 (24), pp. 13240-13251.
2. Ashton, D.J., Wilding, N.B., Roth, R. and Evans, R., Depletion potentials in highly size-asymmetrical hard-sphere mixtures. Physical Review E, 84 (6), 061136.
3. Burton, L. A. and Walsh, A., 2012. Forthcoming. A photoactive titanate with a stereochemically active Sn lone pair : Electronic and crystal structure of Sn2TiO4 from computational chemistry. Journal of Solid State Chemistry
4. Dufton, J. T. R., Walsh, A., Panchmatia, P. M., Peter, L. M., Colombara, D. and Islam, M. S., 2012. Structural and electronic properties of CuSbS 2 and CuBiS 2: Potential absorber materials for thin-film solar cells. Physical Chemistry Chemical Physics, 14 (20), pp. 7229-7233.
5. Evangelou, E. and Zhu, Z., 2012. Optimal predictive design augmentation for spatial generalised linear mixed models. Journal of Statistical Planning and Inference, 142 (12), pp. 3242-3253.
6. Grant, J. and Jack, R. L., 2012. Quantifying reversibility in a phase-separating lattice gas: An analogy with self-assembly. Physical Review E, 85 (2), 021112.
7. Jack, R. L. and Berthier, L., 2012. Random pinning in glassy spin models with plaquette interactions. Physical Review E, 85 (2), 021120.
8. Jones, G., Kazemi, A., Crampin, S., Philips, M. and Ilie, A., 2012. Surface potential variations in graphene induced by nanostructured crystalline ionic substrates. Applied Physics Express, 5 (4), 045103.
9. Karnahl, J., Von Wolfersdorf, J., Tham, K. M., Wilson, M. and Lock, G., 2012. Computational fluid dynamics simulations of flow and heat transfer in a preswirl system: Influence of rotating-stationary domain interface. Journal of Engineering for Gas Turbines and Power - Transactions of the ASME, 134 (5), 052502.
10. Littlejohn, S., Crampin, S. and Nogaret, A., 2012. Negative differential resistance in a flexible graphite silicone composite. In: Technical Proceedings of the 2012 NSTI Nanotechnology Conference and Expo, NSTI-Nanotech 2012. , pp. 165-168.
11. Maniopoulou, A., Davidson, E. R. M., Grau-Crespo, R., Walsh, A., Bush, I. J., Catlow, C. R. A. and Woodley, S. M., 2012. Introducing k-point parallelism into VASP. Computer Physics Communications, 183 (8), pp. 1696-1701.
12. Molinari, M., Parker, S. C., Sayle, D. C. and Islam, M. S., 2012. Water adsorption and its effect on the stability of low index stoichiometric and reduced surfaces of ceria. Journal of Physical Chemistry C, 116 (12), pp. 7073-7082.
13. Pussi, K., Matilainen, A., Dhanak, V. R., Walsh, A., Egdell, R. G. and Zhang, K. H. L., 2012. Surface structure of In2O3(111) (1x1) determined by density functional theory calculations and low energy electron diffraction. Surface Science, 606, 1.
14. Pussi, K., Matilainen, A., Dhanak, V. R., Walsh, A., Egdell, R. G. and Zhang, K. H. L., 2012. Surface structure of In2O3(111) (1x1) determined by density functional theory calculations and low energy electron diffraction. Surface Science, 606 (1-2), pp. 1-6.
15. Scanlon, D.O. and Walsh, A., 2012. Bandgap engineering of ZnSnP2 for high-efficiency solar cells. Applied Physics Letters, 100 (25), 251911.
16. Scanlon, D. O., Payne, D. J., Egdell, R. G., Edwards, P. P., Walsh A., Nature of the Band Gap and Origin of the Conductivity of PbO2 Revealed by Theory and Experiment. Physical Review Letters, 107 (24), 246402.
17. Turner, D. L., Stone, K. H., Stephens, P. W., Walsh, A., Singh, M. P. and Vaid, T. P., 2012. Synthesis, characterization, and calculated electronic structure of the crystalline metal-organic polymers Hg(SC(6)H(4)S)(en) (n) and Pb(SC(6)H(4)S)(dien) (n). Inorganic Chemistry, 51 (1), pp. 370-376.
18. Walsh, A., Chen, S., Wei, S.-H. and Gong, X.-G., 2012. Kesterite thin-film solar cells: Advances in materials modelling of Cu2 ZnSnS4. Advanced Energy Materials, 2 (4), pp. 400-409.
19. Wang, L. and Wilson, M., 2012. Computations of flow and heat transfer in a rotor-stator system with externally-induced ingestion. International Journal of Gas Turbine, Propulsion and Power Systems, 4 (1), pp. 10-18.
20. Wills, M.A., Gerber, S., Hughes, M. and Ruta, M., 2012. The disparity of priapulid, archaeopriapulid and palaeoscolecid worms in the light of new data. Journal of Evolutionary Biology, 25 (10), pp. 2056-2076.
21. Wilms, D., Wilding, N., Binder K., 2012. Transitions between imperfectly ordered crystalline structures: A phase switch Monte Carlo study. Physical Review E (PRE), 85, 056703.

2011

1. Amthong, A. and Crampin, S., 2011. Magnetic templating by superconducting films, disks and rings. Journal of Physics: Conference Series, 286 (1), 012021.
2. Ashton, D. J. and Wilding, N. B., 2011. Grand canonical simulation of phase behaviour in highly size-asymmetrical binary fluids. Molecular Physics, 109 (7-10), pp. 999-1007.
3. Buckeridge, S., Cullen, M. J. P., Scheichl, R. and Wlasak, M., 2011. A robust numerical method for the potential vorticity based control variable transform in variational data assimilation. Quarterly Journal of the Royal Meteorological Society, 137 (657), pp. 1083-1094.
4. Evangelou, E. and Zhu, Z., 2011. Optimal Predictive Design Augmentation for Spatial Generalised Linear Mixed Models. Optimal Design of Experiments - Theory and Application, Proceedings of the International Conference in Honor of the late Jagdish Srivastava. Edited by V. Melas, G. Nachtmann, and D. Rasch.
5. Evangelou, E., Zhu, Z. and Smith, R. L., 2011. Estimation and prediction for spatial generalized linear mixed models using high order laplace approximation. Journal of Statistical Planning and Inference, 141 (11), pp. 3564-3577.
6. Grant, J., Jack, R. L. and Whitelam, S., 2011. Analyzing mechanisms and microscopic reversibility of self-assembly. Journal of Chemical Physics, 135 (21), 214505.
7. Hagan, M. F., Elrad, O. M. and Jack, R. L., 2011. Mechanisms of kinetic trapping in self-assembly and phase transformation. Journal of Chemical Physics, 135 (10), 104115.
8. Ilie, A., Bendall, J. S., Nagaoka, K., Egger, S., Nakayama, T. and Crampin, S., 2011. Encapsulated inorganic nanostructures: A route to sizable modulated, noncovalent, on-tube potentials in carbon nanotubes. ACS Nano, 5 (4), pp. 2559-2569.
9. Jack, R. L., Hedges, L. O., Garrahan, J. P. and Chandler, D., 2011. Preparation and relaxation of very stable glassy states of a simulated liquid. Physical Review Letters, 107 (27), 275702.
10. Javiya, U., Chew, J. W., Hills, N. J., Zhou, L., Wilson, M. and Lock, G. D., 2011. CFD analysis of flow and heat transfer in a direct transfer preswirl system. Journal of Turbomachinery-Transactions of the ASME, 134 (3), 031017.
11. Klotsa, D. and Jack, R. L., 2011. Predicting the self-assembly of a model colloidal crystal. Soft Matter, 7 (13), pp. 6294-6303.
12. Littlejohn, S., Nogaret, A. and Crampin, S., 2011. Tunneling negative differential resistance in a flexible active composite. Advanced Materials, 23 (25), pp. 2815-2818.
13. Lizarraga, R., Holmstrom, E., Parker, S. C. and Arrouvel, C., 2011. Structural characterization of amorphous alumina and its polymorphs from first-principles XPS and NMR calculations. Physical Review B, 83 (9), 094201.
14. O'Connor, A., Moncrieff, C. and Wills, M.A., 2011. Variation in stratigraphic congruence (GER) through the Phanerozoic and across higher taxa is partially determined by sources of bias. Geological Society Special Publication 358, in press.
15. Owen, J. M., Zhou, K., Pountney, O., Wilson, M. and Lock, G., 2011. Prediction of ingress through turbine rim seals-part I: Externally induced ingress. Journal of Turbomachinery-Transactions of the ASME, 134 (3), 031012.
16. Payne, D. J., Robinson, M. D. M., Egdell, R. G., Walsh, A., McNulty, J., Smith, K. E. and Piper, L. F. J., 2011. The nature of electron lone pairs in BiVO4. Applied Physics Letters, 98 (21), 212110.
17. Sayle, T. X. T., Inkson, B. J., Karakoti, A., Kumar, A., Molinari, M., Mobus, G., Parker, S. C., Seal, S. and Sayle, D. C., 2011. Mechanical properties of ceria nanorods and nanochains; the effect of dislocations, grain-boundaries and oriented attachment. Nanoscale, 3 (4), pp. 1823-1837.
18. Sollich, P. and Wilding, N. B., 2011. Polydispersity induced solid-solid transitions in model colloids. Soft Matter, 7 (9), pp. 4472-4484.
19. Spagnoli, D., Allen, J. P. and Parker, S. C., 2011. The structure and dynamics of hydrated and hydroxylated magnesium oxide nanoparticles. Langmuir, 27 (5), pp. 1821-1829.
20. Theodoros A. Papadopoulos , Luca Muccioli , Stavros Athanasopoulos , Alison B. Walker , Claudio Zannoni and David Beljonne, 2011. Does supramolecular ordering influence exciton transport in conjugated systems? Insight from atomistic simulations, Chemical Science, 2 (6), pp. 1025-1032.
21. Tong, J. R., Watson, R. J. and Mitchell, C. N., 2011. Testing the susceptibility of GNSS receivers to radio frequency interference. In: Institute of Navigation - International Technical Meeting 2011, ITM 2011. Fairfax: Institute of Navigation, pp. 384-388.
22. Townsend, A. J. and Watson, R. J., 2011. The linear relationship between attenuation and average rainfall rate for terrestrial links. IEEE Transactions on Antennas and Propagation, 59 (3), pp. 994-1002.
23. Walsh, A., 2011. Surface oxygen vacancy origin of electron accumulation in indium oxide. Applied Physics Letters, 98 (26), 261910.
24. Walsh, A., Catlow, C. R. A., Miskufova, M. and Sokol, A. A., 2011. Electron and hole stability in GaN and ZnO. Journal of Physics-Condensed Matter, 23 (33), 334217.
25. Walsh, A., Catlow, C. R. A., Smith, A. G. H., Sokol, A. A. and Woodley, S. M., 2011. Strontium migration assisted by oxygen vacancies in SrTiO3 from classical and quantum mechanical simulations. Physical Review B, 83 (22), 220301.
26. Walsh, A., Payne, D. J., Egdell, R. G. and Watson, G. W., 2011. Stereochemistry of post-transition metal oxides: revision of the classical lone pair model. Chemical Society Reviews, 40 (9), pp. 4455-4463.
27. Walsh, A., Sokol, A. A. and Catlow, C. R. A., 2011. Free energy of defect formation: Thermodynamics of anion Frenkel pairs in indium oxide. Physical Review B, 83 (22), 224105.
28. Zhai, Y. T., Chen, S. Y., Yang, J. H., Xiang, H. J., Gong, X. G., Walsh, A., Kang, J. and Wei, S. H., 2011. Structural diversity and electronic properties of Cu(2)SnX(3) (X = S, Se): A first-principles investigation. Physical Review B, 84 (7), 075213.
29. Zhou, K., Wilson, M., Lock, G. D., and Owen, J. M., 2011. Computation of Ingestion through Gas Turbine Rim Seals. In: Proceedings of the ASME Turbo Expo 2011, ASME Paper GT2011-45314.
30. Zhu, R. L., Chen, W. X., Shapley, T. V., Molinari, M., Ge, F. and Parker, S. C., 2011. Sorptive Characteristics of Organomontmorillonite toward Organic Compounds: A Combined LFERs and Molecular Dynamics Simulation Study. Environmental Science & Technology, 45 (15), pp. 6504-6510.
31. Zhu, R., Shapley, T. V., Molinari, M., Ge, F. and Parker, S. C., 2011. Structure of water saturated CTMA-montmorillonite hybrid: Molecular dynamics simulation investigation. Advanced Materials Research, 233-235, pp. 1872-1877.

2010

1. Armstrong, A. R., Arrouvel, C., Gentili, V., Parker, S., Islam, M. S. and Bruce, P. G., 2010. Lithium Coordination Sites in LixTiO2(B): A Structural and Computational Study. Chemistry of Materials, 22 (23), pp. 6426-6432.
2. Ashton, D. J., Liu, J. W., Luijten, E. and Wilding, N. B., 2010. Monte Carlo cluster algorithm for fluid phase transitions in highly size-asymmetrical binary mixtures. Journal of Chemical Physics, 133 (19), 194102.
3. Ashton, D. J., Wilding, N. B. and Sollich, P., 2010. Fluid phase coexistence and critical behavior from simulations in the restricted Gibbs ensemble. The Journal of Chemical Physics, 132 (7), 074111.
4. Buckeridge, S. and Scheichl, R., 2010. Parallel geometric multigrid for global weather prediction. Numerical Linear Algebra with Applications, 17 (2-3), pp. 325-342.
5. Dumont, N., Watson, R. J. and Pennock, S. R., 2010. Use of the parabolic equation propagation model to predict TV white space availability. In: 2010 Loughborough Antennas and Propagation Conference, LAPC 2010. Piscataway, NJ: IEEE Computer Society, pp. 353-356.
6. Gren, W., Parker, S. C., Slater, B. and Lewis, D. W., 2010. Structure of zeolite A (LTA) surfaces and the zeolite A/water interface. Journal of Physical Chemistry C, 114 (21), pp. 9739-9747.
7. Groves, C., Kimber, R. G. E. and Walker, A. B., 2010. Simulation of loss mechanisms in organic solar cells: A description of the mesoscopic Monte Carlo technique and an evaluation of the first reaction method. The Journal of Chemical Physics, 133 (14), 144110.
8. Jack, R. L. and Garrahan, J. P., 2010. Metastable states and space-time phase transitions in a spin-glass model. Physical Review E, 81 (1).
9. James, M. and Crampin, S., 2010. Relativistic embedding method: the transfer matrix, complex band structures, transport, and surface calculations. Physical Review B, 81 (15), 155439.
10. Kimber, R. G. E., Walker, A. B., Schroder-Turk, G. E. and Cleaver, D. J., 2010. Bicontinuous minimal surface nanostructures for polymer blend solar cells. Physical Chemistry Chemical Physics, 12 (4), pp. 844-851.
11. Meng, L. Y., Shang, Y., Li, Q. K., Li, Y. F., Zhan, X. W., Shuai, Z. G., Kimber, R. G. E. and Walker, A. B., 2010. Dynamic Monte Carlo simulation for highly efficient polymer blend photovoltaics. Journal of Physical Chemistry B, 114 (1), pp. 36-41.
12. Sollich, P. and Wilding, N. B., 2010. Crystalline phases of polydisperse spheres. Physical Review Letters, 104 (11), 118302.
13. Townsend, A. J. and Watson, R. J., 2010. A study of the attenuation and rainfall rate relationship between 10-95 GHz in the U.K. In: EuCAP 2010 - The 4th European Conference on Antennas and Propagation. IEEE Computer Society.
14. Watson, R. J. and Coleman, C. J., 2010. The use of signals of opportunity for the measurement of atmospheric refractivity. In: EuCAP 2010 - The 4th European Conference on Antennas and Propagation. IEEE Computer Society.
15. Wilding, N. B. and Sollich, P., 2010. Phase behavior of polydisperse spheres: Simulation strategies and an application to the freezing transition. Journal of Chemical Physics, 133 (22), 224102.

2009

1. Allen, J. P., Gren, W., Molinari, M., Arrouvel, C., Maglia, F. and Parker, S. C., 2009. Atomistic modelling of adsorption and segregation at inorganic solid interfaces. Molecular Simulation, 35 (7), pp. 584-608.
2. Allen, J. P., Parker, S. C. and Price, D. W., 2009. Atomistic simulation of the surface carbonation of calcium and magnesium oxide surfaces. Journal of Physical Chemistry C, 113 (19), pp. 8320-8328.
3. Arrouvel, C., Parker, S. C. and Islam, M. S., 2009. Lithium insertion and transport in the TiO2-B anode material: A computational study. Chemistry of Materials, 21 (20), pp. 4778-4783.
4. Burbridge, D. J., Crampin, S., Viau, G. and Gordeev, S. N., 2009. Selected immobilization of individual nanoparticles by spot-exposure electron-beam-induced deposition. Nanotechnology, 21 (4), 045302.
5. Hart, J. N., Parker, S. C. and Lapkin, A. A., 2009. Energy Minimization of Single-Walled Titanium Oxide Nanotubles. Acs Nano, 3 (11), pp. 3401-3412.
6. Hedges, L. O., Jack, R. L., Garrahan, J. P. and Chandler, D., 2009. Dynamic Order-Disorder in Atomistic Models of Structural Glass Formers. Science, 323 (5919), pp. 1309-1313.
7. Hodges, D. D. and Watson, R. J., 2009. An Analysis of Conditional Site Diversity: A Study at Ka-Band. IEEE Transactions on Antennas and Propagation, 57 (3), pp. 721-727.
8. Maphanga, R. R., Parker, S. C. and Ngoepe, P. E., 2009. Atomistic simulation of the surface structure of electrolytic manganese dioxide. Surface Science, 603 (21), pp. 3184-3190.
9. Townsend, A. J., Watson, R. J. and Hodges, D. D., 2009. Analysis of the variability in the raindrop size distribution and its effect on attenuation at 20A40 GHz. IEEE Antennas and Wireless Propagation Letters, 8, pp. 1210-1213.
10. Watson, R. R. and Hodges, D. D., 2009. Estimation of rainfall rate from terrestrial microwave link measurements. In: Geoscience and Remote Sensing Symposium: 2009 IEEE International: IGARSS 2009. Institute of Electrical and Electronics Engineers, III263-III266.
11. Wilding, N. B., 2009. Freezing parameters of soft spheres. Molecular Physics, 107 (4-6), pp. 295-299.
12. Wilding, N. B., 2009. Solid-liquid coexistence of polydisperse fluids via simulation. Journal of Chemical Physics, 130 (10), 104103.