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Number of items: 14.


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

Palin, E. J. and Grasa, G. A. and Catlow, C. R. A. (2006) A molecular mechanics investigation of the structures and energetics of two classes of Ru(II) complexes with applications in homogeneous catalysis. Molecular Simulation, 32 (10-11). pp. 901-929.

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


Wells, S. and Alfe, D. and Blanchard, L. and Brodholt, J. and Calleja, M. and Catlow, R. and Price, D. and Tyler, R. and Wright, K. (2005) Ab-initio simulations of magnetic iron sulphides. Molecular Simulation, 31. pp. 379-384. DOI 10.1080/08927020500066361

Wakelin, J. and Murray-Rust, P. and Tyrrell, S. and Zhang, Y. and Rzepa, H. S. and García, A. (2005) CML tools and information flow in atomic scale simulations. Molecular Simulation, 31. pp. 315-322. DOI 10.1080/08927020500065850

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

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 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

Alfredsson, M. and Brodholt, J. P. and Wilson, P. B. and Price, G. D. and Corà, F. and Calleja, M. and Bruin, R. P. and Blanshard, L. J. and Tyer, R. P. (2005) Structural and magnetic phase transitions in simple oxides using hybrid functionals. Molecular Simulation, 31 (5). pp. 367-377. DOI 10.1080/08927020500066684

Fernández-Serra, M. V. and Ferlat, G. and Artacho, E. (2005) Two exchange-correlation functionals compared for first-principles liquid water. Molecular Simulation, 31 (5). pp. 361-366. DOI 10.1080/08927020500066726

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

This list was generated on Thu Oct 19 09:35:18 2017 BST.

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