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Number of items: 86.

5 October 2014

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 10.1002/qua.24703

March 2013

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 10.1002/cpe.2849

6 February 2013

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 10.1088/0953-8984/25/5/055401

April 2012

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 10.1016/j.nimb.2011.12.058

January 2011

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 10.1016/j.cageo.2010.04.012

July 2010

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 10.1109/TSMCC.2010.2040826

May 2010

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 10.1109/MCSE.2010.61

March 2009

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 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 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 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 10.1098/rsta.2008.0195

2009

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 10.1016/j.biomaterials.2009.01.043

August 2008

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 10.1007/s00269-008-0229-3

June 2008

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 10.1088/0953-8984/20/25/255225

February 2008

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 10.1002/cpe.1290

2008

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 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 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 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 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 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 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

2007

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 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 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 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 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 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 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 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 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 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 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 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 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 10.1007/s10853-006-1323-x

April 2006

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 10.1039/b517931a

2006

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 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 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 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 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 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 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 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 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 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

21 December 2005

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 10.1103/PhysRevB.72.214304

September 2005

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

30 April 2005

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 10.1080/08927020500066122

April 2005

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 10.1080/08927020500066916

January 2005

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 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 10.1088/0953-8984/17/5/012

2005

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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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 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

This list was generated on Sun Jun 25 14:31:16 2017 BST.

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