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1. R. Devanathan, L. R. Corrales, W. J. Weber, A. Chartier and C. Meis, Molecular dynamics simulation of disord

ered zircon, Physical Review B 69 (2004) 064115 ( abstract ) 2. J. A. Chan, B. Montanari, J. D. Gale, S. M. Bennington, J. W. Taylor and N. M. Harrison, Magnetic properties of polymerized C60: The influence of defects and hydrogen, Physical Review B 70 (2004) 041403 ( abstract ) 3. Haibin Su, David O. Welch, Winnie Wong-Ng, Strain effects on point defects and chain-oxygen order-disorder transition in 123 cuprate compounds, Physical Review B 70 (2004) 054517 ( abstract ) 4. A. Senyshyn, H. Kraus, V. B. Mikhailik, V. Yakovyna, Lattice dynamics and thermal properties of CaWO4, Physical Review B 70 (2004) 214306 ( abstract ) 5. A. W. C. van den Berg et al., Molecular-dynamics analysis of the diffusion of molecular hydrogen in all-silica sodalite,

Journal of Chemical Physics 120 (2004) 10285–10289 ( abstract )
6. Rune Kristensen, S. L. S. Stipp, Keith Refson, Modeling steps and kinks on the surface of calcite,

Journal of Chemical Physics 121 (2004) 8511–8523 ( abstract )
7. Annemieke W. C. van den Berg, Stefan T. Bromley, Naseem Ramsahye, and Thomas Maschmeyer, Diffusion of Molecular Hydrogen through Porous Materials: The Importance of Framework Flexibility, J. Phys. Chem. B 108 (2004) 5088–5094 ( abstract ) 8. D J Wilson, A A Sokol, S A French and C R A Catlow, Defect structures in silver chloride, J. Phys.: Condens. Matter 16 (2004) S2827–S2838 ( abstract ) 9. Anders Gotte, Kersti Hermansson and Micael Baudin, Molecular dynamics simulations of reduced CeO2: bulk and surfaces, Surface Science 552 (2004) 273–280 ( abstract )

10. Craig A. J. Fisher, Molecular dynamics simulations of reconstructed NiO surfaces, Scripta Materialia 50 (2004) 1045–1049 ( abstract ) 11. Georgios Kyriakou, Federico J. Williams, Mintcho S. Tikhov, Adrian Wander, and Richard M. Lambert, Structure and dynamics of gold atomic chains grown on Cu(110): Experiment and theory, Physical Review B 72 (2005) 121408 ( abstract ) 12. A. W. C. van den Berg, S. T. Bromley, J. C. Wojdel and J. C. Jansen, Molecular hydrogen confined within nanoporous framework materials: Comparison of density functional and classical force-field descriptions, Physical Review B 72 (2005) 155428 ( abstract ) 13. Miguel A. Blanco, Munima B. Sahariah, Huitian Jiang, Aurora Costales, and Ravindra Pandey, Energetics and migration of point defects in Ga2O3, Physical Review B 72 (2005) 184103 ( abstract ) 14. Said Hamad, C. Richard A. Catlow, Eleonora Spano M. Matxain, and Jesus M. Ugalde, Structure and Properties of ZnS Nanoclusters, J. Phys. Chem. B 109 (2005) 2703–2709 ( abstract ) 15. Jincheng Du and Alastair N. Cormack, Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surfaces, Journal of the American Ceramic Society 88 (2005) 2532–2539 ( abstract ) 16. B.S. Thomas, N.A. Marks, L.R. Corrales and R. Devanathan, Threshold displacement energies in rutile TiO2: A molecular dynamics simulation study,

Nuclear Instruments and Methods in Physics Research B 239 (2005) 191–201
( abstract ) 17. N. S. Phala, G. Klatt, E. van Steen, S. A. French, A. A. Sokol and C. R. A. Catlow, The nature of the oxidation states of gold on ZnO, Phys. Chem. Chem. Phys. 7 (2005) 2440–2445 ( abstract ) 18. Kat F. Austen, Kate Wright, Ben Slater and Julian D. Gale, The interaction of dolomite surfaces with metal impurities: a computer simulation study,

Phys. Chem. Chem. Phys. 7 (2005) 4150–4156 ( abstract )
19. A. Senyshyn, H. Kraus, V. B. Mikhailik, L. Vasylechko, M. Knapp, Thermal properties of CaMoO4: Lattice dynamics and synchrotron powder

diffraction studies,

Physical Review B 73 (2006) 014104 ( abstract )
20. D. F. Plant, G. Maurin, H. Jobic, and P. L. Llewellyn, Molecular Dynamics Simulation of the Cation Motion upon Adsorption of CO2 in Faujasite Zeolite Systems,

J. Phys. Chem. B 110 (2006) 14372–14378 ( abstract )
21. D. F. Plant, G. Maurin, and R. G. Bell, Modeling the Concentration Dependence of the Methanol Self-Diffusivity in Faujasite Systems: Comparison with the Liquid Phase,

J. Phys. Chem. B 110 (2006) 15926–15931 ( abstract )
22. German Sastre and Avelino Corma, Rings and Strain in Pure Silica Zeolites, J. Phys. Chem. B 110 (2006) 17949–17959 ( abstract ) 23. F L Tang, X Zhang and Y Shao, Sr ion distribution and local structure in La1-xSrxMnO3, J. Phys.: Condens. Matter 18 (2006) 5579–5586 ( abstract ) 24. M. Javed Akhtar, C. Richard A. Catlow, Ben Slater, Andrew M. Walker, and Scott M. Woodley, Bulk and Surface Simulation Studies of La1-xCaxMnO3, Chem. Mater. 18 (2006) 1552–1560 ( abstract ) 25. Naseem A. Ramsahye and Ben Slater, Incidence and properties of nanoscale defects in silicalite, Chem. Commun. (2006) 442–444 ( abstract ) 26. R.T.A. Khan and M.J. Akhtar, Atomistic computer simulation studies of La1?xSrxVO3, Solid State Communications 137 (2006) 110–114 ( abstract ) 27. Innokenty Kantor et al., Pressure-induced phase transition in Mg0.8Fe0.2O ferropericlase, Physics and Chemistry of Minerals 33 (2006) 35–44 ( abstract ) 28. R. Devanathan, W.J. Weber, S.C. Singhal and J.D. Gale, Computer simulation of defects and oxygen transport in yttria-stabilized zirconia, Solid State Ionics 177 (2006) 1251–1258 ( abstract ) 29. J. Lauwaert et al., Simulation of point defect diffusion in germanium,

Physica B 376-377 (2006) 257–261 ( abstract ) 37630. S. Khan, R. J. Oldman, F. Cora, C. R. A. Catlow, S. A. French and S. A. Axon, A computational modelling study of oxygen vacancies at LaCoO3 perovskite

surfaces,

Phys. Chem. Chem. Phys. 8 (2006) 5207–5222 ( abstract )
31. Timothy T. Lau et al., Many-Body Potential for Point Defect Clusters in Fe-C Alloys, Physical Review Letters 98 (2007) 215501 (abstract) 32. Alexey A. Sokol et al., Point defects in ZnO, Faraday Discussions 134 (2007) 267–282 (abstract) 33. David F. Plant, Guillaume Maurin, and Robert G. Bell, Diffusion of Methanol in Zeolite NaY: A Molecular Dynamics Study, J. Phys. Chem. B 111 (2007) 2836–2844 (abstract) 34. Dean C. Sayle, Thi X. T. Sayle, High-Pressure Crystallisation of TiO2 Nanoparticles,

Journal of Computational and Theoretical Nanoscience 4 (2007) 299–308
(abstract) 35. A. Gotte, D. Spangberg, K. Hermansson and M. Baudin, Molecular dynamics study of oxygen self-diffusion in reduced CeO2, Solid State Ionics 178 (2007) 1421–1427 (abstract) 36. David Plant, Herve Jobic, Philip Llewellyn and Guillaume Maurin, CO2 diffusivity in LiY and NaY faujasite systems: a combination of molecular dynamics simulations and quasi-elastic neutron scattering experiments, Adsorption 13 (2007) 209–214 (abstract) 37. Mark R. Levy, Ankoor Patel, Christopher R. Stanek, Ken McClellan, Robin W. Grimes, Defect structure behaviour in metal halides, physica status solidi (c) 4 (2007) 1226–1229 (abstract) 38. Claus H. Ruscher, Nadine Eils, Lars Robben and Hartmut Schneider, Hydrogen bonding and diffusion in mullite, Journal of the European Ceramic Society 28 (2007) 393–400 (abstract) 39. D. Terentyev, Molecular dynamics study of oxygen transport and thermal properties of mixed oxide fuels, Computational Materials Science 40 (2007) 319–326 (abstract) 40. Yajie Lei, Youping Chen and James D. Lee, Atomistic study of lattice structure of BiScO3, Computational Materials Science 41 (2007) 242–246 (abstract)

41. D. J. Wilson, A. A. Sokol, S. A. French, and C. R. A. Catlow, Defect structures in the silver halides, Physical Review B 77 (2008) 064115 ( abstract ) 42. Elena Bichoutskaia and Nicholas C. Pyper, A theoretical study of the cohesion of noble gases on graphite,

The Journal of Chemical Physics 128 (2008) 024709 ( abstract )
43. Alfonso Pedone, Gianluca Malavasi, M. Cristina Menziani, Ulderico Segre, and Alastair N. Cormack, Molecular Dynamics Studies of Stress.Strain Behavior of Silica Glass under a Tensile Load,

Chem. Mater. 20 (2008) 4356–4366 ( abstract )
44. Scott M. Woodley, The mechanism of the displacive phase transition in vanadium dioxide,

Chemical Physics Letters 453 (2008) 167–172 ( abstract )
45. Yuan Peng-Fei, Ding Ze-Jun and Ju Xin, Theoretical Study on Structural and Elastic Properties of ZnO Nanotubes,

Chinese Phys. Lett. 25 (2008) 1030–1033 ( abstract )
46. Marck-Willem Lumey and Thomas Melin, Molecular simulations on the selectivity of a zeolite membrane, Desalination 224 (2008) 119–123 ( abstract ) 47. J. A. Ball et al., Defect processes in MgAl2O4 spinel, Solid State Sciences 10 (2008) 717–724 ( abstract ) 48. Gregory R. Lumpkin et al., Experimental and atomistic modeling study of ion irradiation damage in thin crystals of the TiO2 polymorphs,

Physical Review B 77 (2008) 214201 ( abstract )
49. M. V. Ryzhkov et al., Electronic structure of a uranium impurity center in zircon, Journal of Structural Chemistry 49 (2008) 201–206 50. D.F. Plant, G. Maurin, I. Deroche and P.L. Llewellyn, Investigation of CO2 adsorption in Faujasite systems: Grand Canonical Monte Carlo and molecular dynamics simulations based on a new derived Na+-CO2 force field,

Microporous and Mesoporous Materials 99 (2007) 70–78 (abstract)
51. E P O'Reilly, A Lindsay, S Tomic and M Kamal-Saadi, Tight-binding and k.p models for the electronic structure of Ga(In)NAs and related

alloys,

Semicond. Sci. Technol. 17 (2002) 870–879 ( abstract )
52. A. Lindsay and E. P. O'Reilly, A tight-binding-based analysis of the band anti-crossing model in GaNxAs1?x, Physica E 21 (2004) 901–906 ( abstract )


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