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Number of items: 22.

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

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

January 2009

Walker, A. M. and Woodley, S. M. and Slater, B. and Wright, K. (2009) A computational study of magnesium point defects and diffusion in forsterite. Physics of the Earth and Planetary Interiors, 172 (1-2). pp. 20-27. ISSN 0031-9201 DOI 10.1016/j.pepi.2008.04.001

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

Palin, E. J. and Walker, A. M. and Harrison, R. J. (2008) A computational study of order-disorder phenomena in Mg2TiO4 spinel (qandilite). American Mineralogist, 93 (8-9). pp. 1363-1372. DOI 10.2138/am.2008.2896

June 2008

Carrez, P. and Walker, A. M. and Metsue, A. and Cordier, P. (2008) Evidence from numerical modelling for 3D spreading of [001] screw dislocations in Mg2SiO4 forsterite. Philosophical Magazine, 88 (16). pp. 2477-2485. ISSN 1478-6443 (electronic) 1478-6435 (paper) DOI 10.1080/14786430802363804

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

Walker, A. M. and Slater, B. (2008) Comment upon the screw dislocation structure on HKUST-1 {111} surfaces. CrystEngComm, 10. pp. 790-791. ISSN 1466-8033 DOI 10.1039/b802158a

July 2007

Berry, A. J. and Walker, A. M. and Hermann, J. and O'Neill, H. S. and Foran, G. J. and Gale, J. D. (2007) Titanium substitution mechanisms in forsterite. Chemical Geology, 242 (1-2). pp. 176-186. ISSN 0009-2541 DOI 10.1016/j.chemgeo.2007.03.010

2007

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

August 2006

Stimpfl, M. and Walker, A. M. and Drake, M. J. and de Leeuw, N. H. and Deymier, P. (2006) An angstrom-sized window on the origin of water in the inner solar system: Atomistic simulation of adsorption of water on olivine. Journal of Crystal Growth, 294 (1). pp. 83-95. DOI 10.1016/j.jcrysgro.2006.05.057

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

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

Akhtar, M. J. and Catlow, C. R. A. and Slater, B. and Walker, A. M. and Woodley, S. M. (2006) Bulk and surface simulation studies of La1-xCax MnO3. Chemistry of Materials, 18. 1552-1560; doi:10.1021/cm052260r. DOI 10.1021/cm052260r

Walker, A. M. and Demouchy, S. and Wright, K. (2006) Computer modelling of the energies and vibrational properties of hydroxyl groups in alpha- and beta-Mg2SO4. European Journal of Mineralogy, 18. 529-543; doi:10.1127/0935.

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

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

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

2005

Walker, A. M. and Gale, J. D. and Slater, B. and Wright, K. (2005) Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology. Physical Chemistry Chemical Physics, 7 (17). pp. 3227-3234. ISSN 1463-9076 DOI 10.1039/b505612h

Walker, A. M. and Gale, J. D. and Slater, B. and Wright, K. (2005) Atomic scale modelling of the cores of dislocations in complex materials part 2: applications. Physical Chemistry Chemical Physics, 7 (17). pp. 3235-3242. ISSN 1463-9076 DOI 10.1039/B505716G

This list was generated on Thu Dec 14 17:00:49 2017 GMT.

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