Volume 31; Issue 5

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Molecular Simulation
Volume 31; Issue 5

Molecular Simulation

Volume 31; Issue 5

1

Radiation damage in the bulk and at the surface

Trachenko, K., Dove, M. T., Salje, E. K. H., Todorov, I., Smith, W., Pruneda, M., Artacho, E.

Journal:

Molecular Simulation

Year:

2005

Language:

english

File:

PDF, 159 KB

english, 2005

2

Guest Editorial: e Minerals: an e -science project for modelling the environment from the molecular level

de Leeuw, N. H., Dove, M. T.

Journal:

Molecular Simulation

Year:

2005

Language:

english

File:

PDF, 59 KB

english, 2005

3

CML tools and information flow in atomic scale simulations

Wakelin, J., Murray-Rust, P., Tyrrell, S., Zhang, Y., Rzepa, H. S., García, A.

Journal:

Molecular Simulation

Year:

2005

Language:

english

File:

PDF, 336 KB

english, 2005

4

Self diffusion of argon in flexible, single wall, carbon nanotubes

Marmier, A., Spohr, H., Cooke, D. J., Kerisit, S., Brodholt, J. P., Wilson, P. B., Parker, S. C.

Journal:

Molecular Simulation

Year:

2005

Language:

english

File:

PDF, 278 KB

english, 2005

5

Two exchange-correlation functionals compared for first-principles liquid water

Fernández-Serra, M. V., Ferlat, G., Artacho, E.

Journal:

Molecular Simulation

Year:

2005

Language:

english

File:

PDF, 129 KB

english, 2005

6

Structural and magnetic phase transitions in simple oxides using hybrid functionals

Alfredsson, M., Brodholt, J. P., Wilson, P. B., Price, G. D., Corà, F., Calleja, M., Bruin, R., Blanshard, L. J., Tyer, R. P.

Journal:

Molecular Simulation

Year:

2005

Language:

english

File:

PDF, 448 KB

english, 2005

7

Ab-initio simulations of magnetic iron sulphides

Wells, S., Alfe, D., Blanchard, L., Brodholt, J., Calleja, M., Catlow, R., Price, D., Tyler, R., Wright, K.

Journal:

Molecular Simulation

Year:

2005

Language:

english

File:

PDF, 233 KB

english, 2005

8

Collaborative grid infrastructure for molecular simulations: The e Minerals minigrid as a prototype integrated compute and data grid

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.

Journal:

Molecular Simulation

Year:

2005

Language:

english

File:

PDF, 273 KB

english, 2005

9

The e Minerals collaboratory: tools and experience

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

Journal:

Molecular Simulation

Year:

2005

Language:

english

File:

PDF, 522 KB

english, 2005

10

Grid computing and molecular simulations: the vision of the e Minerals project

DOVE., M. T., de Leeuw, N.H.

Journal:

Molecular Simulation

Year:

2005

Language:

english

File:

PDF, 115 KB

english, 2005

11

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

Du, Z., de Leeuw, N. H., Grau-Crespo, R., Wilson, P. B., Brodholt, J. P., Calleja, M., Dove, M. T.

Journal:

Molecular Simulation

Year:

2005

Language:

english

File:

PDF, 297 KB

english, 2005

12

Workflow issues in atomistic simulations

Chapman, C., Wakelin, J., Artacho, E., Dove, M. T., Calleja, M., Bruin, R., Emmerich, W.

Journal:

Molecular Simulation

Year:

2005

Language:

english

File:

PDF, 123 KB

english, 2005

13

Calculation of the effect of intrinsic point defects and volume swelling in the nuclear magnetic resonance spectra of ZrSiO 4

Pruneda, J. M., Polles †, L. Le, Farnan, I., Trachenko, K., Dove, M. T., Artacho, E.

Journal:

Molecular Simulation

Year:

2005

Language:

english

File:

PDF, 265 KB

english, 2005