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8
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20544437140
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-
P. Wilson, W. Emmerich, J. Brodholt. Leveraging HTC for UK e-Science with very large Condor pools: Demand for transforming untapped power into results. Proceedings of the UK e-Science All Hands Meeting 2004, pp. 308-315 (2004), (ISBN 1-904425-21-6).
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9
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20544448663
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Collaborative tools in support of the eMinerals virtual organisation
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ISBN 1-904425-21-6
-
M.T. Dove, M. Calleja, R. Bruin, J. Wakelin, M. Keegan, S. Ballard, G. Lewis, S.M. Hasan, V. Alexandrov, R.P. Tyer, I. Todorov, P. Wilson, M. Alfredsson, G.D. Price, C. Chapman, W. Emmerich, S. Wells, A. Marmier, S. Parker, Z. Du. Collaborative tools in support of the eMinerals Virtual Organisation. Proceedings of the UK e-Science All Hands Meeting 2004, pp. 127-134 (2004), (ISBN 1-904425-21-6).
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Wakelin, J.4
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Ballard, S.6
Lewis, G.7
Hasan, S.M.8
Alexandrov, V.9
Tyer, R.P.10
Todorov, I.11
Wilson, P.12
Alfredsson, M.13
Price, G.D.14
Chapman, C.15
Emmerich, W.16
Wells, S.17
Marmier, A.18
Parker, S.19
Du, Z.20
more..
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10
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20544470491
-
The eMinerals collaboratory: Tools and experience
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M.T. Dove, M. Calleja, R. Bruin, J. Wakelin, M.G. Tucker, G. Lewis, S.M. Hasan, V.N. Alexandrov, M. Keegan, S. Ballard, R.P. Tyer, I. Todorov, P.B. Wilson, M. Alfredsson, G.D. Price, C. Chapman, W. Emmerich, S.A. Wells, A. Marmier, S.C. Parker, Z. Du. The eMinerals collaboratory: tools and experience. Mol. Simul., pp. 329-338, 1234-5678 (2005).
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Calleja, M.2
Bruin, R.3
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Tucker, M.G.5
Lewis, G.6
Hasan, S.M.7
Alexandrov, V.N.8
Keegan, M.9
Ballard, S.10
Tyer, R.P.11
Todorov, I.12
Wilson, P.B.13
Alfredsson, M.14
Price, G.D.15
Chapman, C.16
Emmerich, W.17
Wells, S.A.18
Marmier, A.19
Parker, S.C.20
Du, Z.21
more..
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11
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20544442514
-
Structural and magnetic phase transitions in simple oxides using hybrid functionals
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M. Alfredsson, J.P. Brodholt, P.B. Wilson, G.D. Price, F. Corà, M. Calleja, R. Bruin, L.J. Blanshard, R.P. Tyer. Structural and magnetic phase transitions in simple oxides using hybrid functionals. Mol. Simul., pp. 367-378, 1234-5678 (2005).
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Mol. Simul.
, pp. 367-378
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Alfredsson, M.1
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Wilson, P.B.3
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Corà, F.5
Calleja, M.6
Bruin, R.7
Blanshard, L.J.8
Tyer, R.P.9
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12
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20544471691
-
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
-
Z. Du, N.H. de Leeuw, R. Grau-Crespo, P.B. Wilson, J.P. Brodholt, M. Calleja, M.T. Dove. 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. Mol. Simul., pp. 339-348, 1234-5678 (2005).
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, pp. 339-348
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Du, Z.1
De Leeuw, N.H.2
Grau-Crespo, R.3
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Calleja, M.6
Dove, M.T.7
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13
-
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20544473828
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Two exchange-correlation functionals compared for first-principles liquid water
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M.V. Fernández-Serra, G. Ferlat, E. Artacho. Two exchange-correlation functionals compared for first-principles liquid water. Mol Simul., pp. 361-366, 1234-5678 (2005).
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Mol Simul.
, pp. 361-366
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Fernández-Serra, M.V.1
Ferlat, G.2
Artacho, E.3
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14
-
-
20544438374
-
Ab initio simulations of magnetic iron sulphides
-
S. Wells, D. Alfe, L.J. Blanchard, J.P. Brodholt, M. Calleja, C.R.A. Callow, G.D. Price, R. Tyer, K. Wright. Ab initio simulations of magnetic iron sulphides. Mol. Slmul., pp. 379-384, 1234-5678 (2005).
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Mol. Slmul.
, pp. 379-384
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Wells, S.1
Alfe, D.2
Blanchard, L.J.3
Brodholt, J.P.4
Calleja, M.5
Callow, C.R.A.6
Price, G.D.7
Tyer, R.8
Wright, K.9
-
15
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20544447189
-
Self diffusion of argon in flexible, single wall, carbon nanotubes
-
A. Marmier, H. Spohr, D.J. Cooke, S. Kerisit, J.P. Brodholt, P.B. Wilson, S.C. Parker. Self diffusion of argon in flexible, single wall, carbon nanotubes. Mol. Simul., pp. 385-388, 1234-5678 (2005).
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Mol. Simul.
, pp. 385-388
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Marmier, A.1
Spohr, H.2
Cooke, D.J.3
Kerisit, S.4
Brodholt, J.P.5
Wilson, P.B.6
Parker, S.C.7
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17
-
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20544432231
-
Radiation damage in the bulk and at the surface
-
K. Trachenko, M.T. Dove, E.K.H. Salje, I. Todorov, W. Smith, M. Pruneda, E. Artacho. Radiation damage in the bulk and at the surface. Mol. Simul., pp. 355-360, 1234-5678 (2005).
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, pp. 355-360
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Trachenko, K.1
Dove, M.T.2
Salje, E.K.H.3
Todorov, I.4
Smith, W.5
Pruneda, M.6
Artacho, E.7
-
18
-
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20544446707
-
CML tools and information flow in atomic scale simulations
-
J. Wakelin, P. Murray-Rust, S. Tyrrell, Y. Zhang, H.S. Rzepa, A. García. CML tools and information flow in atomic scale simulations. Mol. Simul., pp. 303-310, 1234-5678 (2005).
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, pp. 303-310
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Wakelin, J.1
Murray-Rust, P.2
Tyrrell, S.3
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Rzepa, H.S.5
García, A.6
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19
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20544439359
-
Workflow issues in atomistic simulations
-
C. Chapman, J. Wakelin, E. Artacho, M.T. Dove, M. Calleja, R. Bruin, W. Emmerich. Workflow issues in atomistic simulations. Mol. Simul., pp. 311-316, 1234-5678 (2005).
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, pp. 311-316
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Chapman, C.1
Wakelin, J.2
Artacho, E.3
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Calleja, M.5
Bruin, R.6
Emmerich, W.7
-
20
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20544475040
-
Collaborative grid infrastructure for molecular simulation: The eMinerals minigrid as a prototype integrated compute and data grid
-
M. Calleja, R. Bruin, M.G. Tucker, M.T. Dove, R.P. Tyer, L.J. Blanshard, van Dam K. Kleese, R.J. Allan, C. Chapman, W. Emmerich, P.B. Wilson, J.P. Brodholt, A. Thandavan, V.N. Alexandrov. Collaborative grid infrastructure for molecular simulation: The eMinerals minigrid as a prototype integrated compute and data grid. Mol. Simul., pp. 317-328, 1234-5678 (2005).
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, pp. 317-328
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Calleja, M.1
Bruin, R.2
Tucker, M.G.3
Dove, M.T.4
Tyer, R.P.5
Blanshard, L.J.6
Kleese, V.D.K.7
Allan, R.J.8
Chapman, C.9
Emmerich, W.10
Wilson, P.B.11
Brodholt, J.P.12
Thandavan, A.13
Alexandrov, V.N.14
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21
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20544440077
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Environment from the molecular level: An e-science testbed project
-
EPSRC, ISBN 1-904425-11-9
-
M.T. Dove, M. Calleja, J. Wakelin, K. Trachenko, G. Ferlat, P. Murray-Rust, N.H. de Leeuw, Z. Du, G.D. Price, P.B. Wilson, J.P. Brodholt, M. Alfredsson, A. Marmier, R.P. Tyer, L.J. Blanshard, R.J. Allan, K. Kleese van Dam, I.T. Todorov, W. Smith, V.N Alexandrov, G.J. Lewis, A. Thandavan, S.M. Hasan. Environment from the molecular level: an e-science testbed project. Proceedings of the UK e-Science All Hands Meeting 2003, pp. 302-305 (2003), (EPSRC, ISBN 1-904425-11-9).
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, pp. 302-305
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Dove, M.T.1
Calleja, M.2
Wakelin, J.3
Trachenko, K.4
Ferlat, G.5
Murray-Rust, P.6
De Leeuw, N.H.7
Du, Z.8
Price, G.D.9
Wilson, P.B.10
Brodholt, J.P.11
Alfredsson, M.12
Marmier, A.13
Tyer, R.P.14
Blanshard, L.J.15
Allan, R.J.16
Van Dam, K.K.17
Todorov, I.T.18
Smith, W.19
Alexandrov, V.N.20
Lewis, G.J.21
Thandavan, A.22
Hasan, S.M.23
more..
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22
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20544434394
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Grid tool integration within the eMinerals project
-
ISBN 1-904425-21-6
-
M. Calleja, L. Blanshard, R. Bruin, C. Chapman, A. Thandavan, R. Tyer, P. Wilson, V. Alexandrov, R.J. Allen, J. Brodholt, M.T. Dove, W. Emmerich, van Dam K. Kleese. Grid tool integration within the eMinerals project. Proceedings of the UK e-Science All Hands Meeting 2004, pp. 812-817 (2004), (ISBN 1-904425-21-6).
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Proceedings of the UK E-science All Hands Meeting 2004
, pp. 812-817
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Calleja, M.1
Blanshard, L.2
Bruin, R.3
Chapman, C.4
Thandavan, A.5
Tyer, R.6
Wilson, P.7
Alexandrov, V.8
Allen, R.J.9
Brodholt, J.10
Dove, M.T.11
Emmerich, W.12
Kleese, V.D.K.13
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23
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20544458569
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Building the eMinerals Minigrid
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EPSRC, ISBN 1-904425-11-9
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R.P. Tyer, L.J. Blanshard, K. Kleese van Dam, R.J. Allan, A.J. Richards, M.T. Dove. Building the eMinerals Minigrid. Proceedings of UK e-Science All Hands Meeting 2003, pp. 483-487 (2003), (EPSRC, ISBN 1-904425-11-9).
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Proceedings of UK E-science All Hands Meeting 2003
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Tyer, R.P.1
Blanshard, L.J.2
Van Dam, K.K.3
Allan, R.J.4
Richards, A.J.5
Dove, M.T.6
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24
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1642401435
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Environment from the molecular level e-science project and its use of CLRC's web services based data portal
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CSREA Press, ISBN: 1-892512-40-8
-
L.J. Blanshard, K. Kleese, M.T. Dove. Environment from the molecular level e-science project and its use of CLRC's web services based data portal. Proceedings of the First International Conference on Web Services, pp. 164-167 (2003), (CSREA Press, ISBN: 1-892512-40-8).
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Proceedings of the First International Conference on Web Services
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Blanshard, L.J.1
Kleese, K.2
Dove, M.T.3
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25
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20544438314
-
Environmental molecular processes: Management of simulation data and annotation
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ISBN 1-904425-21-6
-
L. Blanshard, R. Tyer, M. Calleja, K. Kleese, M.T. Dove. Environmental molecular processes: management of simulation data and annotation. Proceedings of the UK e-Science All Hands Meeting 2004, pp. 637-644 (2004), (ISBN 1-904425-21-6).
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Proceedings of the UK E-science All Hands Meeting 2004
, pp. 637-644
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Tyer, R.2
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Kleese, K.4
Dove, M.T.5
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26
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20544470939
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Science outcomes from the use of Grid tools in the eMinerals project
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ISBN 1-904425-21-6
-
S. Wells, M. Alfredsson, J. Bowe, J. Brodholt, R. Bruin, M. Calleja, R. Callow, D.J. Cooke, M.T. Dove, Z. Du, S. Kerisit, N. de Leeuw, A. Marmier, S. Parker, G.D. Price, B. Smith, H. Spohr, I. Todorov, K. Trachenko, J. Wakelin, K. Wright. Science outcomes from the use of Grid tools in the eMinerals project. Proceedings of the UK e-Science All Hands Meeting 2004, pp. 240-247 (2004), (ISBN 1-904425-21-6).
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Proceedings of the UK E-science All Hands Meeting 2004
, pp. 240-247
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Wells, S.1
Alfredsson, M.2
Bowe, J.3
Brodholt, J.4
Bruin, R.5
Calleja, M.6
Callow, R.7
Cooke, D.J.8
Dove, M.T.9
Du, Z.10
Kerisit, S.11
De Leeuw, N.12
Marmier, A.13
Parker, S.14
Price, G.D.15
Smith, B.16
Spohr, H.17
Todorov, I.18
Trachenko, K.19
Wakelin, J.20
Wright, K.21
more..
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27
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2442449359
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Radiation-induced structural changes, percolation effects and resistance to amorphization by radiation damage
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L.M. Wang, R. Fromknecht, L.L. Snead, D.F. Downey, H. Takahashi (Eds), Materials Research Society Symposium Proceedings792
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K. Trachenko, M.T. Dove, M. Pruneda, E. Artacho, E. Salje, T. Geisler, I. Todorov, B. Smith. Radiation-induced structural changes, percolation effects and resistance to amorphization by radiation damage. In Radiation Effects and Ion-Beam Processing of Materials, L.M. Wang, R. Fromknecht, L.L. Snead, D.F. Downey, H. Takahashi (Eds), Materials Research Society Symposium Proceedings792, pp. 509-524 (2004).
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Radiation Effects and Ion-beam Processing of Materials
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Trachenko, K.1
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Pruneda, M.3
Artacho, E.4
Salje, E.5
Geisler, T.6
Todorov, I.7
Smith, B.8
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28
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3142761733
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Radiation damage effects and percolation theory
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K. Trachenko, M.T. Dove, T. Geisler, I. Todorov, B. Smith. Radiation damage effects and percolation theory. J. Phys. Condens. Matter, 16, S2623-S2627 (2004).
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J. Phys. Condens. Matter
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0242287937
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Computer modeling study of the effect of hydration on the stability of a silica nanotube
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N.H. de Leeuw, Z. Du, J. Li, S. Yip, T. Zhu. Computer modeling study of the effect of hydration on the stability of a silica nanotube. Nanoletters, 3, 1347-1352 (2003).
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Nanoletters
, vol.3
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Li, J.3
Yip, S.4
Zhu, T.5
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30
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1842453687
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A combined density functional theory and interatomic potential-based simulation study of the hydration of nano-particulate silicate surfaces
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Z. Du, N.H. de Leeuw. A combined density functional theory and interatomic potential-based simulation study of the hydration of nano-particulate silicate surfaces. Surf. Sci., 554, 193-210 (2004).
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Modelling inorganic solids and their interfaces: A combined approach of atomistic and electronic structure simulation techniques
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S.C. Parker, S. Kerisit, A. Marmier, S. Grigoleit, G.W. Watson. Modelling inorganic solids and their interfaces: A combined approach of atomistic and electronic structure simulation techniques. Faraday Discuss., 124, 155-170 (2003).
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Faraday Discuss.
, vol.124
, pp. 155-170
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3142707570
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From HADES to PARADISE - Atomistic simulation of defects in minerals
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S.C. Parker, D.J. Cooke, S. Kerisit, A. Marmier, S.L. Taylor, S.N. Taylor. From HADES to PARADISE - atomistic simulation of defects in minerals. J. Phys. Condens. Matter, 16, S2735-S2749 (2004).
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4544257392
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DL_POLY 3: The CCP5 national UK code for molecular-dynamics simulations
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33244492788
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The CCLRC data portal
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ISBN 1-904425-21-6
-
G. Drinkwater, K. Kleese, S. Sufi, L. Blanshard, A. Manandhar, R. Tyer, K. O'Neill, M. Doherty, M. Williams, A. Woolf. The CCLRC data portal. Proceedings of the UK e-Science All Hands Meeting 2004, pp. 540-547 (2004), (ISBN 1-904425-21-6).
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36
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20544452270
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An interdisciplinary model for the representation of scientific studies and associated data holdings
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EPSRC, ISBN 1-904425-11-9
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S. Sufi, B. Mathews, van Dam K. Kleese. An interdisciplinary model for the representation of scientific studies and associated data holdings. Proceedings of UK e-Science All Hands Meeting 2003, pp. 103-110 (2003), (EPSRC, ISBN 1-904425-11-9).
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20544456809
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ISBN 1-904425-21-6
-
R. Tyer, M. Calleja, R. Bruin, C. Chapman, M.T. Dove, R.J. Allan. Portal framework for computation within the eMinerals project. Proceedings of the UK e-Science All Hands Meeting 2004, pp. 660-665 (2004), (ISBN 1-904425-21-6).
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20544471861
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-
Y. Zhang, P. Murray-Rust, M.T. Dove, R.C. Glen, H.S. Rzepa, J.A. Townsend, S. Tyrrell, J. Wakelin, E.G. Willighagen. JUMBO - An XML infrastructure for ecience. Proceedings of the UK e-Science All Hands Meeting 2004, pp. 930-934 (2004), (ISBN 1-904425-21-6).
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Townsend, J.A.6
Tyrrell, S.7
Wakelin, J.8
Willighagen, E.G.9
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