Molecular Simulation

Guest Editorial
pp. 295-295(1)
Authors: de Leeuw, N. H.; Dove, M. T.

Grid computing and molecular simulations: the vision of the e Minerals project
pp. 297-301(5)
Authors: DOVE., M. T.; de Leeuw, N.H.

Collaborative grid infrastructure for molecular simulations: The e Minerals minigrid as a prototype integrated compute and data grid
pp. 303-313(11)
Authors: Calleja, M.; Bruin, R.; Tucker, M. G.; Dove, M. T.; Tyer, R.; Blanshard, L.; van Dam, K. Kleese; Allan, R. J.; Chapman, C.; Emmerich, W.; Wilson, P.; Brodholt, J.; Thandavan, A.; Alexandrov, V. N.

CML tools and information flow in atomic scale simulations
pp. 315-322(8)
Authors: Wakelin, J.; Murray-Rust, P.; Tyrrell, S.; Zhang, Y.; Rzepa, H. S.; García, A.

Workflow issues in atomistic simulations
pp. 323-328(6)
Authors: Chapman, C.; Wakelin, J.; Artacho, E.; Dove, M. T.; Calleja, M.; Bruin, R.; Emmerich, W.

The e Minerals collaboratory: tools and experience
pp. 329-337(9)
Authors: Dove, M. T.; Calleja, M.; Bruin, R.; Wakelin, J.; Tucker, M. G.; Lewis, G. J.; Mehmood Hasan, S.; Alexandrov, V. N.; Keegan, M.; Ballard, S.; Tyer, R. P.; Todorov, I.; Wilson, P. B.; Alfredsson, M.; D. Price, G.; Chapman, C.; Emmerich, W.; Wells, S. A.; Marmier, A.; Parker, S. C.; Du, Z.

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
pp. 339-347(9)
Authors: Du, Z.; de Leeuw, N. H.; Grau-Crespo, R.; Wilson, P. B.; Brodholt, J. P.; Calleja, M.; Dove, M. T.

Calculation of the effect of intrinsic point defects and volume swelling in the nuclear magnetic resonance spectra of ZrSiO4
pp. 349-354(6)
Authors: Pruneda, J. M.; Polles, L. Le; Farnan, I.; Trachenko, K.; Dove, M. T.; Artacho, E.

Radiation damage in the bulk and at the surface
pp. 355-359(5)
Authors: Trachenko, K.; Dove, M. T.; Salje, E. K. H.; Todorov, I.; Smith, W.; Pruneda, M.; Artacho, E.

Two exchange-correlation functionals compared for first-principles liquid water
pp. 361-366(6)
Authors: Fernández-Serra, M. V.; Ferlat, G.; Artacho, E.

Structural and magnetic phase transitions in simple oxides using hybrid functionals
pp. 367-377(11)
Authors: Alfredsson, M.; Brodholt, J. P.; Wilson, P. B.; Price, G. D.; Corà, F.; Calleja, M.; Bruin, R.; Blanshard, L. J.; Tyer, R. P.

Ab-initio simulations of magnetic iron sulphides
pp. 379-384(6)
Authors: Wells, S.; Alfe, D.; Blanchard, L.; Brodholt, J.; Calleja, M.; Catlow, R.; Price, D.; Tyler, R.; Wright, K.

Self diffusion of argon in flexible, single wall, carbon nanotubes
pp. 385-389(5)
Authors: Marmier, A.; Spohr, H.; Cooke, D. J.; Kerisit, S.; Brodholt, J. P.; Wilson, P. B.; Parker, S. C.