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Palin, Erika J. and Dove, Martin T. and Redfern, Simon A. T. and Ortega-Castro, Joaquín and Sainz-Díaz, Claro Ignacio and Hernández-Laguna, Alfonso (2014) Computer simulations of cations order-disorder in 2:1 dioctahedral phyllosilicates using cation-exchange potentials and monte carlo methods. International Journal of Quantum Chemistry, 114 (19). pp. 1257-1286. ISSN 00207608 DOI https://doi.org/10.1002/qua.24703
Yang, Xiaoyu and Dove, Martin T. and Bruin, Richard P. and Walkingshaw, Andrew and Sinclair, Richard and Wilson, Dan J. and Murray-Rust, Peter (2013) An e-Science data infrastructure for simulations within Grid computing environment: methods, approaches and practice. Concurrency and Computation: Practice and Experience, 25 (3). pp. 385-409. DOI https://doi.org/10.1002/cpe.2849
Chappell, Helen F and Dove, Martin T. and Trachenko, Kostya and McKnight, Ruth E. A. and Carpenter, Michael A. and Redfern, Simon A. T. (2013) Structural changes in zirconolite under α-decay. Journal of Physics: Condensed Matter, 25 (5). 055401. ISSN 0953-8984, 1361-648X DOI https://doi.org/10.1088/0953-8984/25/5/055401
Trachenko, K. and Zarkadoula, E. and Todorov, I.T. and Dove, M. T. and Dunstan, D.J. and Nordlund, K. (2012) Modeling high-energy radiation damage in nuclear and fusion applications. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 277. pp. 6-13. ISSN 0168-583X DOI https://doi.org/10.1016/j.nimb.2011.12.058
Chiang, Gen-Tao and White, Toby O. H. and Dove, Martin T. and Bovolo, C. Isabella and Ewen, John (2011) Geo-visualization Fortran library. Computers & Geosciences, 37 (1). pp. 65-74. DOI https://doi.org/10.1016/j.cageo.2010.04.012
Yang, Xiaoyu and Bruin, Richard P. and Dove, Martin T. and Walkingshaw, Andrew and Mortimer-Jones, Thomas V. and Sinclair, Richard and Wilson, Dan J. and Milman, Victor and Donovan, Tim (2010) A Service-Oriented Framework for Running Quantum Mechanical Simulations of Material Properties in a Grid Environment. IEEE Transactions on Systems, Man, and Cybernetics, Part C (Applications and Reviews), 40 (4). pp. 485-490. ISSN ISSN: 1094-6977 DOI https://doi.org/10.1109/TSMCC.2010.2040826
Yang, Xiaoyu and Bruin, R. P. and Dove, M. T. (2010) Developing an End-to-End Scientific Workflow:. Computing in Science and Engineering, 12 (3). pp. 52-61. DOI https://doi.org/10.1109/MCSE.2010.61
Walker, A. M. and Bruin, R. P. and Dove, M. T. and White, T. O. H. and Kleese van Dam, K and Tyer, R.P (2009) Integrating computing, data and collaboration grids: the RMCS tool. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 367 (1890). pp. 1047-1050. DOI https://doi.org/10.1098/rsta.2008.0159
White, T. O. H. and Bruin, R. P. and Chiang, G. T. and Dove, M. T. and Tyer, R. P. and Walker, A. M. (2009) Lessons in scientific data interoperability: XML and the eMinerals project. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 367 (1890). pp. 1041-1046. DOI https://doi.org/10.1098/rsta.2008.0175
Frame, I. and Austen, K. F. and Calleja, M and Dove, M. T. and White, T. O. H. and Wilson, D.J (2009) New tools to support collaboration and virtual organizations. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 367 (1890). pp. 1051-1056. DOI https://doi.org/10.1098/rsta.2008.0193
Salje, E. K. H. and Artacho, E. and Austen, K. F. and Bruin, R. P. and Calleja, M. and Chappell, H. F. and Chiang, G. T. and Dove, M. T. and Frame, I. and Goodwin, A. L. and Kleese van Dam, K. and Marmier, A. and Parker, S. C. and Pruneda, J. M. and Todorov, I. T. and Trachenko, K. and Tyer, R. P. and Walker, A. M. and White, T. O. H. (2009) eScience for molecular-scale simulations and the eMinerals project. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 367 (1890). pp. 967-985. DOI https://doi.org/10.1098/rsta.2008.0195
Tang, A. and Chappell, H. F. and Dove, M. T. and Reeder, R. J. and Lee, Y. J. (2009) Zinc incorporation into hydroxylapatite. Biomaterials. ISSN 01429612 DOI https://doi.org/10.1016/j.biomaterials.2009.01.043
Walker, A. M. and Tyer, R. and Bruin, R. P. and Dove, M. T. (2008) The compressibility and high pressure structure of diopside from first principles simulation. Physics and Chemistry of Minerals, 35 (7). pp. 359-366. ISSN 0342-1791 (Print) 1432-2021 (Online) DOI https://doi.org/10.1007/s00269-008-0229-3
Conterio, M. J. and Goodwin, A. L. and Tucker, M. G. and Keen, D. A. and Dove, M. T. and Peters, L. and Evans, J. S. O. (2008) Local structure in Ag3[Co(CN)6]: colossal thermal expansion, rigid unit modes and argentophilic interactions. Journal of Physics: Condensed Matter, 20 (25). p. 255225. DOI https://doi.org/10.1088/0953-8984/20/25/255225
Bruin, R. P. and White, T. O. H. and Walker, A. M. and Austen, K. F. and Dove, M. T. and Tyer, R. P. and Couch, P. A. and Todorov, I. T. and Blanchard, M. O. (2008) Job submission to grid computing environments. Concurrency and Computation: Practice and Experience, 20 (11). pp. 1329-1340. DOI https://doi.org/10.1002/cpe.1290
Goodwin, A. L. and Keen, D. A. and Tucker, M. G. and Dove, M. T. and Peters, L. and Evans, J. S. O. (2008) Argentophilicity-Dependent Colossal Thermal Expansion in Extended Prussian Blue Analogues. Journal of the American Chemical Society, 130 (30). pp. 9660-9661. DOI https://doi.org/10.1021/ja803623u
Goodwin, A. L. and Calleja, M. and Conterio, M. J. and Dove, M. T. and Evans, J. S. O. and Keen, D. A. and Peters, L. and Tucker, M. G. (2008) Colossal Positive and Negative Thermal Expansion in the Framework Material Ag3[Co(CN)6]. Science, 319 (5864). pp. 794-797. DOI https://doi.org/10.1126/science.1151442
Austen, K. F. and White, T. O. H. and Marmier, A. and Parker, S. C. and Artacho, E. and Dove, M. T. (2008) Electrostatic versus polarization effects in the adsorption of aromatic molecules of varied polarity on an insulating hydrophobic surface. Journal of Physics: Condensed Matter, 20 (3). 035215. DOI https://doi.org/10.1088/0953-8984/20/03/035215
Trachenko, K. and Brazhkin, V. V. and Ferlat, G. and Dove, M. T. and Artacho, E. (2008) First-principles calculations of structural changes in B[sub 2]O[sub 3] glass under pressure. Physical Review B (Condensed Matter and Materials Physics), 78 (17). pp. 172102-4. ISSN 0168-583X DOI https://doi.org/10.1103/PhysRevB.78.172102
Brazhkin, V. V. and Katayama, Y. and Trachenko, K. and Tsiok, O. B. and Lyapin, A. G. and Artacho, E. and Dove, M. T. and Ferlat, G. and Inamura, Y. and Saitoh, H. (2008) Nature of the Structural Transformations in B[sub 2]O[sub 3] Glass under High Pressure. Physical Review Letters, 101 (3). 035702-4. DOI https://doi.org/10.1103/PhysRevLett.101.035702
Calleja, M. and Goodwin, A. L. and Dove, M. T. (2008) Origin of the colossal positive and negative thermal expansion in Ag3[Co(CN)6]: an ab initio density functional theory study. Journal of Physics: Condensed Matter, 20 (25). p. 255226. DOI https://doi.org/10.1088/0953-8984/20/25/255226
Dove, M. T. (2008) An introduction to atomistic simulation methods. Seminarios de la Sociedad Española de Mineralogía, 4 (Comput). pp. 7-37. ISSN 1698-5478
Dove, M. T. and Pryde, A. K. A. and Heine, V. and Hammonds, K. D. (2007) Exotic distributions of rigid unit modes in the reciprocal spaces of framework aluminosilicates. Journal of Physics Condensed Matter, 19. p. 275209. DOI https://doi.org/10.1088/0953-8984/19/27/275209
Goodwin, A. L. and Redfern, S. A. T. and Dove, M. T. and Keen, D. A. and Tucker, M. E. (2007) Ferroelectric nanoscale domains and the 905 K phase transition in SrSnO3: A neutron total-scattering study. Physical Review B, 76. pp. 174114-11. DOI https://doi.org/10.1103/PhysRevB.76.174114
Tucker, M. G. and Keen, D. A. and Evans, J. S. O. and Dove, M. T. (2007) Local structure in ZrW~2O~8 from neutron total scattering. Journal of Physics Condensed Matter, 19. p. 335215. DOI https://doi.org/10.1088/0953-8984/19/33/335215
Trachenko, K. and Brazhkin, V. V. and Tsiok, O. B. and Dove, M. T. and Salje, E. K. H. (2007) Logarithmic relaxation in radiation-amorphized zircon. Physical Review B, 76. 012103. DOI https://doi.org/10.1103/PhysRevB.76.012103
Goodwin, A. L. and Dove, M. T. and Tucker, M. G. and Keen, D. A. (2007) MnO spin-wave dispersion curves from neutron powder diffraction. Physical Review B, 75. 075423. DOI https://doi.org/10.1103/PhysRevB.75.075423
Hui, Q. and Dove, M. T. and Tucker, M. G. and Redfern, S. A. T. and Keen, D. A. (2007) Neutron total scattering and reverse Monte Carlo study of cation ordering in CaxSr1−xTiO3. Journal of Physics Condensed Matter, 19. p. 335214. DOI https://doi.org/10.1088/0953-8984/19/33/335214
Walker, A. M. and Sullivan, L. A. and Trachenko, K. and Bruin, R. P. and White, T. O. H. and Dove, M. T. and Tyer, R. P. and Todorov, I. T. and Wells, S. A. (2007) Origin of the compressibility anomaly in amorphous silica. Journal of Physics: Condensed Matter, 19 (275210). p. 275210. DOI https://doi.org/10.1088/0953-8984/19/27/275210
Cope, E. R. and Dove, M. T. (2007) Pair distribution functions calculated from interatomic potential models using the General Utility Lattice Program. Journal of Applied Crystallography, 40. pp. 589-594. ISSN 0021-8898 DOI https://doi.org/10.1107/S0021889807016032
Trachenko, K. and Brazhkin, V. V. and Tsiok, O. B. and Dove, M. T. and Salje, E. K. H. (2007) Pressure-induced structural transformation in radiation-amorphized zircon. Physical Review Letters, 98 (13). ISSN 0031-9007 DOI https://doi.org/10.1103/PhysRevLett.98.135502
Tucker, M. G. and Keen, D. A. and Dove, M. T. and Goodwin, A. L. and Hui, Q. (2007) RMCProfile: reverse Monte Carlo for polycrystalline materials. Journal of Physics: Condensed Matter, 19. p. 335218. DOI https://doi.org/10.1088/0953-8984/19/33/335218
Bismayer, U. and Dove, M. T. and Artacho, E. and Scott, J. F. and Redfern, S. A. T. (2007) Special issue in honour of the 60th birthday of Professor Ekhard Salje FRS. Journal of Physics Condensed Matter, 19 (27). p. 270301. DOI https://doi.org/10.1088/0953-8984/19/27/270301
Keen, D. A. and Goodwin, A. L. and Tucker, M. G. and Dove, M. T. and Evans, J. S. O. and Crichton, W. A. and Brunelli, M. (2007) Structural description of pressure-Induced amorphization in ZrW2O8. Physical Review Letters, 98. p. 225501. DOI https://doi.org/10.1103/PhysRevLett.98.225501
Todorov, I. T. and Allan, N. L. and Purton, J. A. and Dove, M. T. and Smith, W. (2007) Use of massively parallel molecular dynamics simulations for radiation damage in pyrochlores. Journal of Materials Science, 42 (6). pp. 1920-1930. DOI https://doi.org/10.1007/s10853-006-1323-x
Todorov, I. T. and Smith, W. and Trachenko, K. and Dove, M. T. (2006) DL_POLY_3: new dimensions in molecular dynamics simulations via massive parallelism. Journal of Materials Chemistry, 16 (20). pp. 1911-1918. DOI https://doi.org/10.1039/b517931a
Walker, A. M. and Dove, M. T. and Sullivan, L. A. and Trachenko, K. and Bruin, R. P. and White, T. O. H. and Murray-Rust, P. and Tyer, R. P. and Couch, P. A. and Todorov, I. T. and Smith, W. and Kleese van Dam, K. (2006) Anatomy of a grid-enabled molecular simulation study: the compressibility of amorphous silica. In: Proceedings of the UK e-Science All Hands Meeting 2006. UK e-Science, pp. 653-660. ISBN 0955398800
White, T. O. H. and Murray-Rust, P. and Couch, P. A. and Tyer, R. P. and Bruin, R. P. and Todorov, I. T. and Wilson, D. J. and Dove, M. T. and Austen, K. F. and Parker, S. C. (2006) Application and uses of CML within the eMinerals project. In: Proceedings of the UK e-Science All Hands Meeting 2006. National eScience Centre, pp. 606-613. ISBN 0955398800
Trachenko, K. and Todorov, I. T. and Dove, M. T. and Artacho, E. and Smith, B. (2006) Atomistic simulations of resistance to amorphization by radiation damage. Physical Review B, 73. p. 174207. DOI https://doi.org/10.1103/PhysRevB.73.174207
Tyer, R. P. and Couch, P. A. and Kleese van Dam, K. and Todorov, I. T. and Bruin, R. P. and White, T. O. H. and Walker, A. M. and Austen, K. F. and Dove, M. T. and Blanchard, M. O. (2006) Automatic metadata capture and grid computing. In: Proceedings of the UK e-Science All Hands Meeting 2006. National eScience Centre, pp. 381-384. ISBN 0955398800
Goodwin, A. L. and Wells, S. A. and Dove, M. T. (2006) Cation substitution and strain screening in framework structures: The role of rigid unit modes. Chemical Geology, 225 (3-4). pp. 213-221. DOI https://doi.org/10.1016/j.chemgeo.2005.08.015
Hernández-Laguna, A. and Escamilla-Roa, E. and Timón, V. and Dove, M. T. and Sainz-Díaz, C. I. (2006) DFT study of the cation arrangements in the octahedral and tetrahedral sheets of dioctahedral 2:1 phyllosilicates. Physics and Chemistry of Minerals, 33 (10). pp. 655-666. DOI https://doi.org/10.1007/s00269-006-0120-z
He, L. and Dove, M. T. and Hayes, M. and Murray-Rust, P. and Calleja, M. and Yang, X. and Milman, V. (2006) Developing lightweight application execution mechanisms in grids. In: Proceedings of the UK e-Science All Hands Meeting 2006. UK e-Science, pp. 201-208. ISBN 0955398800
Goodwin, A. L. and Tucker, M. G. and Cope, E. R. and Dove, M. T. and Keen, D. A. (2006) Dynamics from diffraction. Physica B, 385-38 (Part 1). pp. 285-287. DOI https://doi.org/10.1016/j.physb.2006.05.069
Bruin, R. P. and White, T. O. H. and Walker, A. M. and Austen, K. F. and Dove, M. T. and Tyer, R. P. and Couch, P. A. and Todorov, I. T. and Blanchard, M. O. (2006) Job submission to grid computing environments. In: Proceedings of the UK e-Science All Hands Meeting 2006. National eScience Centre, pp. 754-761. ISBN 0955398800
Bewley, R. I. and Eccleston, R. S. and McEwen, K. A. and Hayden, S. M. and Dove, M. T. and Bennington, S. M. and Treadgold, J. R. and Coleman, R. L. (2006) MERLIN, a new high count rate spectrometer at ISIS. Physica B, 385/38 (2). pp. 1029-1031. DOI https://doi.org/10.1016/j.physb.2006.05.328
Goodwin, A. L. and Tucker, M. G. and Dove, M. T. and Keen, D. A. (2006) Magnetic structure of MnO at 10 K from total neutron scattering data. Physical Review Letters, 96. Art no. 047209. DOI https://doi.org/10.1103/PhysRevLett.96.047209
Dove, M. T. and Sullivan, L. A. and Walker, A. M. and Bruin, R. P. and White, T. O. H. and Trachenko, K. and Murray-Rust, P. and Todorov, I. T. and Tyer, R. P. and Couch, P. A. and Kleese van Dam, K. and Smith, W. (2006) Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals escience project. Molecular Simulation, 32 (12-13). pp. 945-952. DOI https://doi.org/10.1080/08927020600883293
Chapman, C. and Walker, A. M. and Calleja, M. and Bruin, R. P. and Dove, M. T. and Emmerich, W. (2006) Simple Grid Access using the Business Process Execution Language. In: Proceedings of the UK e-Science All Hands Meeting 2006. UK e-Science, pp. 377-380. ISBN 0955398800
Todorov, I. T. and Purton, J. A. and Allan, N. L. and Dove, M. T. (2006) Simulation of radiation damage in gadolinium pyrochlores. Journal of Physics: Condensed Matter, 18. pp. 2217-2234. DOI https://doi.org/10.1088/0953-8984/18/7/010
Yang, X. and Dove, M. T. and Hayes, M. and Calleja, M. and He, L. and Murray-Rust, P. (2006) Survey of major tools and technologies for grid-enabled portal development. In: Survey of Major Tools and Technologies for Grid-enabled Portal Development. Proceedings of All Hands, pp. 353-356. ISBN 0955398800
Sutton, S. R. and Caffee, M. W. and Dove, M. T. (2006) Synchrotron radiation, neutron, and mass spectrometry techniques at user facilities. Elements, 2 (1). pp. 15-21. DOI https://doi.org/10.2113/gselements.2.1.15
Austen, K. F. and White, T. O. H. and Bruin, R. P. and Dove, M. T. and Artacho, E. and Tyer, R. P. (2006) Using eScience to calibrate our tools: parameterisation of quantum mechanical calculations with grid technologies. In: Proceedings of the UK e-Science All Hands Meeting 2006. UK e-Science, pp. 645-652. ISBN 0955398800
White, T. O. H. and Tyer, R. P. and Bruin, R. P. and Dove, M. T. and Austen, K. F. (2006) A lightweight, scriptable, web-based frontend to the SRB. In: Proceedings of the UK e-Science All Hands Meeting 2006. National eScience Centre, pp. 209-216. ISBN 0955398800
Du, Z. and Alexander, V. N. and Alfredsson, M. and Artacho, E. and Austen, K. F. and Bennett, N. D. and Blanchard, M. and Brodholt, J. P. and Bruin, R. P. and Catlow, C. R. A. and Chapman, C. and Cooke, D. J. and Cooper, T. G. and Dove, M. T. and Emmerich, W. and Hasan, S. M. and Kerisit, S. and de Leeuw, N. H. and Lewis, G. J. and Marmier, A. and Parker, S. C. and Price, G. D. and Smith, W. and Todorov, I. T. and Tyer, R. and Kleese van Dam, K. and Walker, A. M. and White, T. O. H. and Wright, K. (2006) A virtual research organization enabled by eMinerals minigrid: An integrated study of the transport and immobilisation of arsenic species in the environment. In: Proceedings of the UK e-Science All Hands Meeting 2006. National eScience Centre, pp. 481-488. ISBN 0955398800
Goodwin, A. L. and Tucker, M. G. and Dove, M. T. and Cope, E. R. and Keen, D. A. (2005) Model-independent extraction of dynamical information from powder diffraction data. Physical Review B, 72 (21). DOI https://doi.org/10.1103/PhysRevB.72.214304
Hasan, S. M. and Lewis, G. J. and Alexandrov, V. and Dove, M. T. and Tucker, M. G. (2005) Multicast application sharing tool for the access grid toolkit. In: Proceedings of the UK e-Science All Hands Meeting 2005. EPSRC, pp. 433-440. ISBN 1904425534
Couch, P. A. and Sherwood, P. and Sufi, S. and Todorov, I. and Allan, R. J. and Knowles, P. J. and Bruin, R. P. and Dove, M. T. and Murray-Rust, P. (2005) Towards data integration for computational chemistry. EPSRC, pp. 426-432. ISBN 1-904425-53-4
Dove, M. T. and Artacho, E. and White, T. O. and Bruin, R. P. and Tucker, M. G. and Murray-Rust, P. and Allan, R. J. and Kleese van Dam, K. and Smith, W. and Tyer, R. P. and Todorov, I. and Emmerich, W. and Chapman, C. and Parker, S. C. and Marmier, A. and Alexandrov, V. and Lewis, G. J. and Hasan, S. M. and Thandavan, A. and Wright, K. and Catlow, C. R. A. and Blanchard, M. and de Leeuw, N. H. and Du, Z. and Price, G. D. and Brodholt, J. and Alfredsson, M. (2005) The eMinerals project: developing the concept of the virtual organisation to support collaborative work on molecular-scale environmental simulations. In: Proceedings of All Hands 2005, Nottingham.
White, T. O. and Bruin, R. P. and Wakelin, J. and Chapman, C. and Osborn, D. and Murray-Rust, P. and Artacho, E. and Dove, M. T. and Calleja, M. (2005) eScience methods for the combinatorial chemistry problem of adsorption of pollutant organic molecules on mineral surfaces. In: Proceedings of the UK e-Science All Hands Meeting 2005. EPSRC, pp. 773-780. ISBN 1904425534
Dove, M. T. and White, T. O. and Bruin, R. and Tucker, M. G. and Calleja, M. and Artacho, E. and Murray-Rust, P. and Tyer, R. P. and Todorov, I. and Allan, R. J. and Kleese van Dam, K. and Smith, W. and Chapman, C. and Emmerich, W. and Marmier, A. and Parker, S. C. and Lewis, G. J. and Hasan, S. M. and Thandavan, A. and Alexandrov, V. and Blanchard, M. and Wright, K. and Catlow, C. R. A. and Du, Z. and de Leeuw, N. H. and Alfredsson, M. and Price, G. D. and Brodholt, J. (2005) eScience usability: the eMinerals experience. In: Proceedings of the UK e-Science All Hands Meeting 2005. EPSRC, pp. 30-37. ISBN 1904425534
de Leeuw, N. H. and Dove, M. T. (2005) eMinerals; an e-science project for modelling the environment from the molecular level. Molecular Simulation, 31 (5). pp. 295-296. DOI https://doi.org/10.1080/08927020500066122
Pruneda, J. M. and Le Polles, L. and Farnan, I. and Trachenko, K. and Dove, M. T. and Artacho, E. (2005) Calculation of the effect of intrinsic point defects and volume swelling in the nuclear magnetic resonance spectra of ZrSiO4. Molecular Simulation, 31. pp. 349-354. DOI https://doi.org/10.1080/08927020500066916
Keen, D. A. and Tucker, M. G. and Dove, M. T. (2005) Reverse Monte Carlo modelling of crystalline disorder. Journal of Physics: Condensed Matter, 17. S15-S22. DOI https://doi.org/10.1088/0953-8984/17/5/002
Hui, Q. and Tucker, M. G. and Dove, M. T. and Wells, S. A. and Keen, D. A. (2005) Total scattering and reverse Monte Carlo study of the 105 K displacive phase transition in strontium titanate. Journal of Physics: Condensed Matter, 17 (5). S111-S124. DOI https://doi.org/10.1088/0953-8984/17/5/012
Bruin, R. P. and Dove, M. T. and Calleja, M. and Tucker, A. G. (2005) Building and managing the eMinerals clusters: A case study in grid-enabled cluster operation. Computing in Science & Engineering, 7 (6). pp. 30-37. DOI https://doi.org/10.1109/MCSE.2005.116
Calleja, M. and Bruin, R. and Tucker, M. G. and Dove, M. T. and Tyer, R. and Blanshard, L. and van Dam, K. K. and Allan, R. J. and Chapmans, C. and Emmerich, W. and Wilson, P. and Brodholt, J. and Thandavan, A. and Alexandrov, V. N. (2005) Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid. Molecular Simulation, 31 (5). pp. 303-313. DOI https://doi.org/10.1080/08927020500067195
Lewis, G. J. and Hasan, S. M. and Alexandrov, V. N. and Dove, M. T. and Calleja, M. (2005) Collaborative virtual environment for advanced computing. Computing and Informatics, 24 (1). pp. 67-83. ISSN 1335-9150
Palin, E. J. and Dove, M. T. and Welch, M. D. and Redfern, S. A. T. (2005) Computational investigation of Al/Si and Al/Mg ordering in aluminous tremolite amphiboles. Mineralogical Magazine, 69. pp. 1-20. DOI https://doi.org/10.1180/0026461056910232
Chapman, C. and Goonatilake, C. and Emmerich, W. and Farrellee, M. and Tannenbaum, T. and Livny, M. and Calleja, M. and Dove, M. T. (2005) Condor Birdbath: Web Service interfaces to condor. EPSRC, pp. 737-744. ISBN 1904425534
Goodwin, A. L. and Tucker, A. G. and Dove, M. T. and Keen, D. A. (2005) Dynamics from diffraction. Acta Crystallographica Section A, 61 (Supple). pp. 434-435.
Tucker, M. G. and Dove, M. T. and Keen, D. A. and Goodwin, A. L. and Wells, S. A. and Hui, Q. (2005) Getting the most from total scattering. Acta Crystallographica, A61. C95.
Dove, M. T. and de Leeuw, N. H. (2005) Grid computing and molecular simulations: the vision of the eMinerals Project. Molecular Simulation, 31 (5). pp. 297-301. DOI https://doi.org/10.1080/08927020500065801
Trachenko, K. and Pruneda, J. M. and Artacho, E. and Dove, M. T. (2005) How the nature of the chemical bond governs resistance to amorphization by radiation damage. Physical Review B, 71. Art no:184104. DOI https://doi.org/10.1103/PhysRevB.71.184104
Lewis, G. J. and Hasan, S. M. and Alexandrov, V. N. and Dove, M. T. and Calleja, M. (2005) Multicast application sharing tool - facilitating the eMinerals virtual organisation. Lecture Notes in Computer Science, 3516. pp. 45-89. DOI https://doi.org/10.1007/11428862_50
Tucker, M. G. and Goodwin, A. L. and Dove, M. T. and Keen, D. A. and Wells, S. A. and Evans, J. S. O. (2005) Negative thermal expansion in ZrW2O8: Mechanisms, rigid unit modes, and neutron total scattering. Physical Review Letters, 95. Art. No. 255501. DOI https://doi.org/10.1103/PhysRevLett.95.255501
Dove, M. T. and Swainson, I. P. and Powell, B. M. and Tennant, D. C. (2005) Neutron powder diffraction study of the orientational order-disorder phase transition in calcite, CaCO3. Physics and Chemistry of Minerals, 32 (7). pp. 493-503. DOI https://doi.org/10.1007/s00269-005-0026-1
Trachenko, K. and Dove, M. T. and Salje, E. K. H. and Todorov, I. and Smith, W. W. and Pruneda, J. M. and Artacho, E. (2005) Radiation damage in the bulk and at the surface. Molecular Simulation, 31. pp. 355-359. DOI https://doi.org/10.1080/08927020500066825
Tucker, M. G. and Keen, D. A. and Dove, M. T. and Trachenko, K. (2005) Refinement of the Si-O-Si bond angle distribution in vitreous silica. Journal of Physics: Condensed Matter, 17. S67-S75. DOI https://doi.org/10.1088/0953-8984/17/5/008
Stone, H. J. and Tucker, M. G. and Le Godec, Y. and Méducin, F. M. and Cope, E. R. and Hayward, S. A. and Ferlat, G. P. J. and Marshall, W. G. and Manolopoulos, S. and Redfern, S. A. T. and Dove, M. T. (2005) Remote determination of sample temperature by neutron resonance spectroscopy. Nuclear Instruments and Methods in Physics Research Section A, 547. pp. 601-615. DOI https://doi.org/10.1016/j.nima.2005.03.140
Dove, M. T. and Swainson, I. P. and Powell, B. M. and Tennant, D. C. (2005) Structural studies of the orientational order–disorder phase transition in calcite. Physics and Chemistry of Minerals, 32 (7). pp. 493-503. DOI https://doi.org/10.1007/s00269-005-0026-1
Stone, H. J. and Tucker, M. G. and Meducin, F. M. and Dove, M. T. and Redfern, S. A. T. and Le Godec, Y. and Marshall, W. G. (2005) Temperature measurement in a Paris-Edinburgh cell by neutron resonance spectroscopy. Journal of Applied Physics, 98. Art. No. 064905. DOI https://doi.org/10.1063/1.2060934
Chapman, C. and Wakelin, J. and Artacho, E. and Dove, M. T. and Calleja, M. and Bruin, R. and Emmerich, W. (2005) Workflow issues in atomistic simulations. Molecular Simulation, 31 (5). pp. 323-328. DOI https://doi.org/10.1080/08927020500065223
Du, Z. and de Leeuw, N. H. and Grau-Crespo, R. and Wilson, P. B. and Brodholt, J. P. and Calleja, M. and Dove, M. T. (2005) A computational study of the effect of Li-K solid solutions on the structures and stabilities of layered silicate materials - an application of the use of Condor pools in molecular simulation. Molecular Simulation, 31. pp. 339-347. DOI https://doi.org/10.1080/08927020500067013
Dove, M. T. and Calleja, M. and Bruin, R. and Wakelin, J. and Tucker, M. G. and Lewis, G. J. and Mehmood Hasan, S. and Alexandrov, V. N. and Keegan, M. and Ballard, S. and Tyer, R. P. and Todorov, I. and Wilson, P. B. and Alfredsson, M. and Price, G. D. and Chapman, C. and Emmerich, W. and Wells, S. A. and Marmier, A. and Parker, S. C. and Du, Z. (2005) The eMinerals collaboratory: tools and experience. Molecular Simulation, 31 (5). pp. 329-337. DOI https://doi.org/10.1080/08927020500066163
Alfredsson, M. and Artacho, E. and Blanchard, M. and Brodholt, J. P. and Catlow, C. R. A. and Cooke, D. J. and Dove, M. T. and Du, Z. and de Leeuw, N. H. and Marmier, A. and Parker, S. C. and Price, G. D. and Pruneda, J. M. and Smith, W. and Todorov, I. and Trachenko, K. and Wright, K. (2005) eMinerals: Science outcomes enabled by new grid tools. In: Proceedings of the UK e-Science All Hands Meeting 2005. EPSRC, pp. 788-795. ISBN 1904425534
