-
1
-
-
0141835064
-
An interatomic potential model for carbonates allowing for polarization effects
-
doi:10.1007/s00269-002-0269-z
-
Archer, T. D., Birse, S. E. A., Dove, M. T., Redfern, S. A. T., Gale, J. D. & Cygan, R. T. 2003 An interatomic potential model for carbonates allowing for polarization effects. Phys. Chem. Miner. 30, 416-424. (doi:10.1007/s00269-002-0269-z)
-
(2003)
Phys. Chem. Miner
, vol.30
, pp. 416-424
-
-
Archer, T.D.1
Birse, S.E.A.2
Dove, M.T.3
Redfern, S.A.T.4
Gale, J.D.5
Cygan, R.T.6
-
2
-
-
85020829106
-
Using eScience to calibrate our tools: Parameterisation of quantum mechanical calculations with grid technologies
-
See http://www.allhands.org. uk/archive/index.cfm
-
Austen, K. F., White, T. O. H., Bruin, R. P., Dove, M. T., Artacho, E. & Tyer, R. P. 2000 Using eScience to calibrate our tools: parameterisation of quantum mechanical calculations with grid technologies. In Proc. UK e-Science All Hands Meeting 2006, pp. 645-652. See http://www.allhands.org. uk/archive/index.cfm.
-
(2000)
Proc. UK e-Science All Hands Meeting 2006
, pp. 645-652
-
-
Austen, K.F.1
White, T.O.H.2
Bruin, R.P.3
Dove, M.T.4
Artacho, E.5
Tyer, R.P.6
-
3
-
-
43049100779
-
Electrostatic versus polarisation effects in the adsorption of aromatic molecules of varied polarity on an insulating hydrophobic surface
-
doi:10. 1088/0953-8984/20/03/035215
-
Austen, K. F., White, T. O. H., Marmier, A., Parker, S. C., Artacho, E. & Dove, M. T. 2008 Electrostatic versus polarisation effects in the adsorption of aromatic molecules of varied polarity on an insulating hydrophobic surface. J. Phys. Condens. Matter 20, 035-215. (doi:10. 1088/0953-8984/20/03/035215)
-
(2008)
J. Phys. Condens. Matter
, vol.20
, pp. 035-215
-
-
Austen, K.F.1
White, T.O.H.2
Marmier, A.3
Parker, S.C.4
Artacho, E.5
Dove, M.T.6
-
4
-
-
49149101533
-
Job submission to grid computing environments
-
doi:10.1002/cpe.1290
-
Bruin, R. P., White, T. O. H., Walker, A. M., Austen, K. F., Dove, M. T., Tver, R. P., Couch, P. A., Todorov, I. T. & Blanchard, M. O. 2008 Job submission to grid computing environments. Concurrency Comput. Pract. Exp. 20, 1329-1340. (doi:10.1002/cpe.1290)
-
(2008)
Concurrency Comput. Pract. Exp
, vol.20
, pp. 1329-1340
-
-
Bruin, R.P.1
White, T.O.H.2
Walker, A.M.3
Austen, K.F.4
Dove, M.T.5
Tver, R.P.6
Couch, P.A.7
Todorov, I.T.8
Blanchard, M.O.9
-
5
-
-
34848816693
-
CamGrid: Experiences in constructing a university-wide, Condor-based grid at the University of Cambridge
-
See http://www.allhands.org.uk/archive/ index.cfm
-
Calleja, M., Beckles, B., Keegan, M., Hayes, M. A., Parker, A. & Dove, M. T. 2004 CamGrid: experiences in constructing a university-wide, Condor-based grid at the University of Cambridge. In Proc. UK e-Science All Hands Meeting 2004, pp. 173-178. See http://www.allhands.org.uk/archive/ index.cfm.
-
(2004)
Proc. UK e-Science All Hands Meeting 2004
, pp. 173-178
-
-
Calleja, M.1
Beckles, B.2
Keegan, M.3
Hayes, M.A.4
Parker, A.5
Dove, M.T.6
-
6
-
-
20544475040
-
Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid
-
doi:10. 1080/08927020500067195
-
Calleja, M. et al. 2005 Collaborative grid infrastructure for molecular simulations: the eMinerals minigrid as a prototype integrated compute and data grid. Mol. Simul. 31, 303-313. (doi:10. 1080/08927020500067195)
-
(2005)
Mol. Simul
, vol.31
, pp. 303-313
-
-
Calleja, M.1
-
7
-
-
44649109511
-
6]: An ab initio Density Functional Theory study
-
doi:10.1088/0953-8984/20/25/255226
-
6]: an ab initio Density Functional Theory study. J. Phys. Condens. Matter 20, 255-226. (doi:10.1088/0953-8984/20/25/255226)
-
(2008)
J. Phys. Condens. Matter
, vol.20
, pp. 255-226
-
-
Calleja, M.1
Goodwin, A.L.2
Dove, M.T.3
-
8
-
-
33845630294
-
-
Chiang, G.-T., Dove, M. T., Ballard, S., Bostater, C. & Frame, I. 2006 A grid enabled Monte Carlo hyperspectral synthetic image remote sensing model (GRID-MCHSIM) for coastal water quality algorithm. In Proc. SPIE, Remote Sensing of the Ocean, Sea Ice, and Large Water Regions 2006, 6360, p. 636-009. (doi:10.1117/12.68996)
-
Chiang, G.-T., Dove, M. T., Ballard, S., Bostater, C. & Frame, I. 2006 A grid enabled Monte Carlo hyperspectral synthetic image remote sensing model (GRID-MCHSIM) for coastal water quality algorithm. In Proc. SPIE, Remote Sensing of the Ocean, Sea Ice, and Large Water Regions 2006, vol. 6360, p. 636-009. (doi:10.1117/12.68996)
-
-
-
-
10
-
-
44649092768
-
6]: Colossal thermal expansion, rigid unit modes and argentophilic interactions
-
doi:10.1088/0953-8984/20/25/255225
-
6]: colossal thermal expansion, rigid unit modes and argentophilic interactions. J. Phys. Condens. Matter 20, 255-225. (doi:10.1088/0953-8984/20/25/255225)
-
(2008)
J. Phys. Condens. Matter
, vol.20
, pp. 255-225
-
-
Conterio, M.J.1
Goodwin, A.L.2
Tucker, M.G.3
Keen, D.A.4
Dove, M.T.5
Peters, L.6
Evans, J.S.O.7
-
11
-
-
33847221488
-
The application hosting environment: Lightweight middleware for grid-based computational science
-
doi:10.1016/j.cpc.2006.11.011
-
Coveney, P. V., Saksena, R. S., Zasada, S. J., McKeown, M. & Pickles, S. 2007 The application hosting environment: lightweight middleware for grid-based computational science. Comput. Phys. Commun. 176, 406-418. (doi:10.1016/j.cpc.2006.11.011)
-
(2007)
Comput. Phys. Commun
, vol.176
, pp. 406-418
-
-
Coveney, P.V.1
Saksena, R.S.2
Zasada, S.J.3
McKeown, M.4
Pickles, S.5
-
13
-
-
34547290389
-
Molecular dynamics in a grid computing environment: Experiences using DL-POLY-3 within the eMinerals eScience project
-
doi:10.1080/08927020600883293
-
Dove, M. T. et al. 2006 Molecular dynamics in a grid computing environment: experiences using DL-POLY-3 within the eMinerals eScience project. Mol. Simul. 32, 945-952. (doi:10.1080/08927020600883293)
-
(2006)
Mol. Simul
, vol.32
, pp. 945-952
-
-
Dove, M.T.1
-
14
-
-
60349128897
-
Usable grid infrastructures: Practical experiences from the eMinerals project
-
See http://www.allhands.org.uk/archive/index.cfm
-
Dove, M. T. et al. 2007 Usable grid infrastructures: practical experiences from the eMinerals project. In Proc. UK e-Science All Hands Meeting 2007, pp. 48-55. See http://www.allhands.org.uk/archive/index.cfm.
-
(2007)
Proc. UK e-Science All Hands Meeting 2007
, pp. 48-55
-
-
Dove, M.T.1
-
15
-
-
60349132249
-
New tools to support collaboration and virtual organizations
-
doi:10.1098/rsta.2008.0193
-
Frame, I., Austen, K. F., Calleja, M., Dove, M. T., White, T. O. H. & Wilson, D. J. 2009 New tools to support collaboration and virtual organizations. Phil. Trans. R. Soc. A 367, 1051-1056. (doi:10.1098/rsta.2008.0193)
-
(2009)
Phil. Trans. R. Soc. A
, vol.367
, pp. 1051-1056
-
-
Frame, I.1
Austen, K.F.2
Calleja, M.3
Dove, M.T.4
White, T.O.H.5
Wilson, D.J.6
-
16
-
-
38949150843
-
6]
-
doi:10.1126/science.1151442
-
6]. Science 319, 794-797. (doi:10.1126/science.1151442)
-
(2008)
Science
, vol.319
, pp. 794-797
-
-
Goodwin, A.L.1
Calleja, M.2
Conterio, M.J.3
Dove, M.T.4
Evans, J.S.O.5
Keen, D.A.6
Peters, L.7
Tucker, M.G.8
-
17
-
-
34548653463
-
A modular, scalable, Grid ENabled Integrated Earth system modelling (GENIE) framework: Effects of atmospheric dynamics and ocean resolution on bi-stability of the thermohaline circulation
-
doi:10.1007/s00382-007-0254-9
-
Lenton, T. M. et al. 2007 A modular, scalable, Grid ENabled Integrated Earth system modelling (GENIE) framework: effects of atmospheric dynamics and ocean resolution on bi-stability of the thermohaline circulation. Clim. Dyn. 29, 591-613. (doi:10.1007/s00382-007-0254-9)
-
(2007)
Clim. Dyn
, vol.29
, pp. 591-613
-
-
Lenton, T.M.1
-
18
-
-
33748323373
-
Data access and analysis with distributed federated data servers in climateprediction.net
-
Massey, N. et al. 2007 Data access and analysis with distributed federated data servers in climateprediction.net. Adv. Geosci. 8, 49-56. (www.adv-geosci.net/8/49/2006/)
-
(2007)
Adv. Geosci
, vol.8
, pp. 49-56
-
-
Massey, N.1
-
19
-
-
11944256577
-
Iterative minimisation techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients
-
doi:10.1103/RevModPhys.64.1045
-
Payne, M. C., Teter, M. P., Allan, D. C., Arias, T. A. & Joannopoulos, J. D. 1992 Iterative minimisation techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev. Mod. Phys. 64, 1045-1097. (doi:10.1103/RevModPhys.64.1045)
-
(1992)
Rev. Mod. Phys
, vol.64
, pp. 1045-1097
-
-
Payne, M.C.1
Teter, M.P.2
Allan, D.C.3
Arias, T.A.4
Joannopoulos, J.D.5
-
21
-
-
0037171005
-
First-principles simulation: Ideas, illustrations and the castep code
-
doi:10.1088/0953-8984/14/11/301
-
Segall, M. D., Lindan, P. J. D., Probert, M. J., Pickard, C. J., Hasnip, P. J., Clark, S. J. & Payne, M. C. 2002 First-principles simulation: ideas, illustrations and the castep code. J. Phys. Condens. Matter 14, 2717-2743. (doi:10.1088/0953-8984/14/11/301)
-
(2002)
J. Phys. Condens. Matter
, vol.14
, pp. 2717-2743
-
-
Segall, M.D.1
Lindan, P.J.D.2
Probert, M.J.3
Pickard, C.J.4
Hasnip, P.J.5
Clark, S.J.6
Payne, M.C.7
-
22
-
-
0037171091
-
The SIESTA method for ah initio order-N materials simulation
-
doi:10.1088/0953-8984/14/11/302
-
Soler, J. M., Artacho, E., Gale, J. D., Garcia, A., Junquera, J., Ordejon, P. & Sanchez-Portal, D. 2002 The SIESTA method for ah initio order-N materials simulation. J. Phys. Condens. Matter 14, 2745-2779. (doi:10.1088/0953-8984/14/11/302)
-
(2002)
J. Phys. Condens. Matter
, vol.14
, pp. 2745-2779
-
-
Soler, J.M.1
Artacho, E.2
Gale, J.D.3
Garcia, A.4
Junquera, J.5
Ordejon, P.6
Sanchez-Portal, D.7
-
23
-
-
48449089461
-
Science carried out as part of the NW-GRID project using the eMinerals infrastructure
-
See http://www.allhands.org.uk/archive/ index.cfm
-
Thomas, J. M. H. et al. 2007 Science carried out as part of the NW-GRID project using the eMinerals infrastructure. In Proc. UK e-Science All Hands Meeting 2007, pp. 220-227. See http://www.allhands.org.uk/archive/ index.cfm.
-
(2007)
Proc. UK e-Science All Hands Meeting 2007
, pp. 220-227
-
-
Thomas, J.M.H.1
-
24
-
-
33646870309
-
DL-POLY-3: New dimensions in molecular dynamics simulations via massive parallelism
-
doi:10.1039/b517931a
-
Todorov, I. T., Smith, W., Trachenko, K. & Dove, M. T. 2006 DL-POLY-3: new dimensions in molecular dynamics simulations via massive parallelism. J. Mater. Chem. 16, 1911-1918. (doi:10.1039/b517931a)
-
(2006)
J. Mater. Chem
, vol.16
, pp. 1911-1918
-
-
Todorov, I.T.1
Smith, W.2
Trachenko, K.3
Dove, M.T.4
-
25
-
-
3142761733
-
Radiation damage effects and percolation theory
-
doi:10.1088/0953-8984/16/27/002
-
Trachenko, K., Dove, M. T., Geisler, T., Todorov, I. & Smith, W. 2004 Radiation damage effects and percolation theory. J. Phys. Condens. Matter 16, S2623-S2627. (doi:10.1088/0953-8984/16/27/002)
-
(2004)
J. Phys. Condens. Matter
, vol.16
-
-
Trachenko, K.1
Dove, M.T.2
Geisler, T.3
Todorov, I.4
Smith, W.5
-
26
-
-
20544432231
-
Radiation damage in the bulk and at the surface
-
doi:10.1080/08927020500066825
-
Trachenko, K., Dove, M. T., Salje, E. K. H., Todorov, I. T., Smith, W., Pruneda, M. & Artacho, E. 2005a Radiation damage in the bulk and at the surface. Mol. Simul. 31, 355-359. (doi:10.1080/08927020500066825)
-
(2005)
Mol. Simul
, vol.31
, pp. 355-359
-
-
Trachenko, K.1
Dove, M.T.2
Salje, E.K.H.3
Todorov, I.T.4
Smith, W.5
Pruneda, M.6
Artacho, E.7
-
27
-
-
28544436937
-
20056 How the nature of the chemical bond governs resistance to amorphization by radiation damage
-
doi:10.1103/PhysRevB.71.184104
-
Trachenko, K., Pruneda, M., Artacho, E. & Dove, M. T. 20056 How the nature of the chemical bond governs resistance to amorphization by radiation damage. Phys. Rev. B 71, 184-104. (doi:10.1103/PhysRevB.71.184104)
-
Phys. Rev. B
, vol.71
, pp. 184-104
-
-
Trachenko, K.1
Pruneda, M.2
Artacho, E.3
Dove, M.T.4
-
28
-
-
33646474113
-
Atomistic simulations of resistance to amorphization by radiation damage
-
doi:10.1103/PhysRevB.73.174207
-
Trachenko, K., Todorov, I., Dove, M. T., Artacho, E. & Smith, B. 2006 Atomistic simulations of resistance to amorphization by radiation damage. Phys. Rev. B 73, 174-207. (doi:10.1103/PhysRevB.73.174207)
-
(2006)
Phys. Rev. B
, vol.73
, pp. 174-207
-
-
Trachenko, K.1
Todorov, I.2
Dove, M.T.3
Artacho, E.4
Smith, B.5
-
29
-
-
34547472141
-
RMCProfile: Reverse Monte Carlo for polycrystalline materials
-
doi:10.1088/0953-8984/19/33/335218
-
Tucker, M. G., Keen, D. A., Dove, M. T., Goodwin, A. L. & Hui, A. 2007 RMCProfile: reverse Monte Carlo for polycrystalline materials. J. Phys. Condens. Matter 19, 335-218. (doi:10.1088/0953-8984/19/33/335218)
-
(2007)
J. Phys. Condens. Matter
, vol.19
, pp. 335-218
-
-
Tucker, M.G.1
Keen, D.A.2
Dove, M.T.3
Goodwin, A.L.4
Hui, A.5
-
30
-
-
44149108567
-
Metadata management and grid computing within the eMinerals project
-
Sec
-
Tyer, R. P. et al. 2007 Metadata management and grid computing within the eMinerals project. In Proc. UK e-Science All Hands Meeting 2007, pp. 415-422. Sec http://www.allhands.org.uk/archive/index.cfm.
-
(2007)
Proc. UK e-Science All Hands Meeting
, pp. 415-422
-
-
Tyer, R.P.1
-
31
-
-
34547344967
-
Anatomy of a grid-enabled molecular simulation study: The compressibility of amorphous silica
-
See http://www.allhands.org. uk/archive/index.cfm
-
Walker, A. M. et al. 2006 Anatomy of a grid-enabled molecular simulation study: the compressibility of amorphous silica. In Proc. UK e-Science All Hands Meeting 2006, pp. 653-660. See http://www.allhands.org. uk/archive/index.cfm.
-
(2006)
Proc. UK e-Science All Hands Meeting 2006
, pp. 653-660
-
-
Walker, A.M.1
-
32
-
-
34547360679
-
-
Walker, A. M., Sullivan, L. A., Trachenko, K., Bruin, R. P., White, T. O. H., Dove, M. T., Tyer, R. P., Todorov, I. T. & Wells, S. A. 2007 The origin of the compressibility anomaly in amorphous silica: a molecular dynamics study. J. Phys. Condens. Matter 19, 275-210. (dok:10. 1088/0953-8984/19/27/275210)
-
Walker, A. M., Sullivan, L. A., Trachenko, K., Bruin, R. P., White, T. O. H., Dove, M. T., Tyer, R. P., Todorov, I. T. & Wells, S. A. 2007 The origin of the compressibility anomaly in amorphous silica: a molecular dynamics study. J. Phys. Condens. Matter 19, 275-210. (dok:10. 1088/0953-8984/19/27/275210)
-
-
-
-
33
-
-
48449101430
-
The compressibility and high pressure structure of diopside from first principles simulation
-
doi:10.1007/s00269- 008-0229-3
-
Walker, A. M., Tyer, R. P., Bruin, R. P. & Dove, M. T. 2008 The compressibility and high pressure structure of diopside from first principles simulation. Phys. Chern. Miner. 35, 359-366. (doi:10.1007/s00269- 008-0229-3)
-
(2008)
Phys. Chern. Miner
, vol.35
, pp. 359-366
-
-
Walker, A.M.1
Tyer, R.P.2
Bruin, R.P.3
Dove, M.T.4
-
34
-
-
60349120959
-
Integrating computing, data and collaboration grids: The RMCS tool
-
doi:10.1098/rsta. 2008.0159
-
Walker, A., Bruin, R., Dove, M., White, T., Kleese van Dam, K. & Tyer, R. 2009 Integrating computing, data and collaboration grids: the RMCS tool. Phil. Trans. R. Soc. A 367, 1047-1050. (doi:10.1098/rsta. 2008.0159)
-
(2009)
Phil. Trans. R. Soc. A
, vol.367
, pp. 1047-1050
-
-
Walker, A.1
Bruin, R.2
Dove, M.3
White, T.4
Kleese van Dam, K.5
Tyer, R.6
-
35
-
-
34848837218
-
A lightweight, scriptable, web-based frontend to the SRB
-
See http://www.allhands.org. uk/archive/index.cfm
-
White, T. O. H., Tyer, R. P., Brain, R. P., Dove, M. T., Austen, K. F. 2006 A lightweight, scriptable, web-based frontend to the SRB. In Proc. UK e-Science All Hands Meeting 2006, pp. 209-216. See http://www.allhands.org. uk/archive/index.cfm.
-
(2006)
Proc. UK e-Science All Hands Meeting 2006
, pp. 209-216
-
-
White, T.O.H.1
Tyer, R.P.2
Brain, R.P.3
Dove, M.T.4
Austen, K.F.5
-
36
-
-
34547347331
-
Application and uses of CML within the eMinerals project
-
See http://www.allhands.org.uk/archive/index.cfm
-
White, T. O. H. et al. 2006 Application and uses of CML within the eMinerals project. In Proc. UK e-Science All Hands Meeting 2006, pp. 606-613. See http://www.allhands.org.uk/archive/index.cfm.
-
(2006)
Proc. UK e-Science All Hands Meeting 2006
, pp. 606-613
-
-
White, T.O.H.1
-
37
-
-
60349090087
-
Lessons in scientific data interoperability: XML and the eMinerals project
-
doi:10.1098/rsta.2008.0175
-
White, T. O. H., Bruin, R. P., Chiang, G.-T., Dove, M. T., Tver, R. P. & Walker, A. M. 2009 Lessons in scientific data interoperability: XML and the eMinerals project. Phil. Trans. R. Soc. A 367, 1041-4046. (doi:10.1098/rsta.2008.0175)
-
(2009)
Phil. Trans. R. Soc. A
, vol.367
, pp. 1041-4046
-
-
White, T.O.H.1
Bruin, R.P.2
Chiang, G.-T.3
Dove, M.T.4
Tver, R.P.5
Walker, A.M.6
-
38
-
-
20544437140
-
Leveraging HTC for UK eScience with very large Condor pools: Demand for transforming untapped power into results
-
See http://www.allhands.org.uk/archive/index.cfm
-
Wilson, P., Emmerich, W. & Brodholt, J. 2004 Leveraging HTC for UK eScience with very large Condor pools: demand for transforming untapped power into results. In Proc. UK e-Science All Hands Meeting 2004, pp. 308-315. See http://www.allhands.org.uk/archive/index.cfm.
-
(2004)
Proc. UK e-Science All Hands Meeting 2004
, pp. 308-315
-
-
Wilson, P.1
Emmerich, W.2
Brodholt, J.3
|