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4
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20544440077
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Environment from the molecular level: An e-science testbed project
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EPSRC, ISBN 1-904425-11-9
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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, IT. 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 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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5
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20544452323
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Grid computing and molecular simulations: The vision of the eMinerals project
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M.T. Dove, N. de Leeuw. Grid computing and molecular simulations: The vision of the eMinerals project. Molecular Simulations, 1234-5678 (2005).
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(2005)
Molecular Simulations
, pp. 1234-5678
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Dove, M.T.1
De Leeuw, N.2
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6
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20544470491
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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. Molecular Simulations, 1234-5678, (2005).
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Molecular Simulations
, pp. 1234-5678
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Dove, M.T.1
Calleja, M.2
Bruin, R.3
Wakelin, J.4
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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8
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21144451451
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Calculating activation energies in diffusion processes using a Monte Carlo approach in a grid environment
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M. Calleja, M.T. Dove. Calculating activation energies in diffusion processes using a Monte Carlo approach in a grid environment. Lecture Notes in Computer Science, 3039(Part 4), 483-490 (2004).
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Lecture Notes in Computer Science
, vol.3039
, Issue.4 PART
, pp. 483-490
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Calleja, M.1
Dove, M.T.2
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9
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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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, 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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10
-
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20544471691
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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
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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. Molecular Simulations, 1234-5678 (2005).
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Molecular Simulations
, pp. 1234-5678
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Du, Z.1
De Leeuw, N.H.2
Grau-Crespo, R.3
Wilson, P.B.4
Brodholt, J.P.5
Calleja, M.6
Dove, M.T.7
-
11
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20544434143
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Self diffusion of argon in flexible, single wall, carbon nanotubes
-
M. Marinier, 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. Molecular Simulations, 1234-5678 (2005).
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Molecular Simulations
, pp. 1234-5678
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Marinier, M.1
Spohr, H.2
Cooke, D.J.3
Kerisit, S.4
Brodholt, J.P.5
Wilson, P.B.6
Parker, S.C.7
-
12
-
-
20544442514
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Structural and magnetic phase transitions in simple oxides using hybrid functionals
-
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. Molecular Simulations, 1234-5678, (2005).
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Molecular Simulations
, pp. 1234-5678
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Alfredsson, M.1
Brodholt, J.P.2
Wilson, P.B.3
Price, G.D.4
Corà, F.5
Calleja, M.6
Bruin, R.7
Blanshard, L.J.8
Tyer, R.P.9
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13
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0000554921
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Chemical markup, XML, and the Worldwide Web. 1. Basic principles
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Journal of Chemical Information and Computer Sciences
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, pp. 928-942
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Rzepa, H.S.2
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14
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0035013293
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Development of chemical markup language (CML) as a system for handling complex chemical content
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P. Murray-Rust, H.S. Rzepa, M. Wright. Development of chemical markup language (CML) as a system for handling complex chemical content. New Journal of Chemistry, 25, 618-634 (2001).
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New Journal of Chemistry
, vol.25
, pp. 618-634
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Murray-Rust, P.1
Rzepa, H.S.2
Wright, M.3
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0038512091
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Chemical markup, XML, and the World Wide Web. 4. CML schema
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P. Murray-Rust, H.S. Rzepa. Chemical Markup, XML, and the World Wide Web. 4. CML Schema. Journal of Chemical Information and Computer Sciences, 43, 757-772 (2003).
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Journal of Chemical Information and Computer Sciences
, vol.43
, pp. 757-772
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Murray-Rust, P.1
Rzepa, H.S.2
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16
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20544446707
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CML tools and information flow in atomic scale simulations
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J. Wakelin, P. Murray-Rust, S. Tyrrell, Y. Zhang, H.S. Rzepa, A. García. CML tools and information flow in atomic scale simulations. Molecular Simulations, 1234-5678, (2005).
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Molecular Simulations
, pp. 1234-5678
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Wakelin, J.1
Murray-Rust, P.2
Tyrrell, S.3
Zhang, Y.4
Rzepa, H.S.5
García, A.6
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17
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20544439359
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Workflow issues in atomistic simulations
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C. Chapman, J. Wakelin, E. Artacho, M.T. Dove, M. Calleja, R. Bruin, W. Emmerich. Workflow issues in atomistic simulations. Molecular Simulations, 1234-5678 (2005).
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Molecular Simulations
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Chapman, C.1
Wakelin, J.2
Artacho, E.3
Dove, M.T.4
Calleja, M.5
Bruin, R.6
Emmerich, W.7
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19
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20544471861
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JUMBO - An XML infrastructure for e-Science
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ISBN 1-904425-21-6
-
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 e-Science. Proceedings of the UK e-Science All Hands Meeting 2004, pp. 930-934 (2004), ISBN 1-904425-21-6.
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Zhang, Y.1
Murray-Rust, P.2
Dove, M.T.3
Glen, R.C.4
Rzepa, H.S.5
Townsend, J.A.6
Tyrrell, S.7
Wakelin, J.8
Willighagen, E.G.9
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20
-
-
0034813483
-
Computational study of tetrahedral Al-Si ordering in muscovite
-
E.J. Palin, M.T. Dove, S.A.T. Redfern, A. Bosenick, C.I. Sainz-Diaz, M.C. Warren. Computational study of tetrahedral Al-Si ordering in muscovite. Physics and Chemistry of Minerals, 28, 534-544 (2001).
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(2001)
Physics and Chemistry of Minerals
, vol.28
, pp. 534-544
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-
Palin, E.J.1
Dove, M.T.2
Redfern, S.A.T.3
Bosenick, A.4
Sainz-Diaz, C.I.5
Warren, M.C.6
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21
-
-
0035301097
-
Computational methods for the study of energies of cation distributions: Applications to cation-ordering phase transitions and solid solutions
-
A. Bosenick, M.T. Dove, E.R. Myers, E.J. Palin, C.I. Sainz-Diaz, B. Guiton, M.C. Warren, M.S. Craig, S.A.T. Redfern. Computational methods for the study of energies of cation distributions: Applications to cation-ordering phase transitions and solid solutions. Mineralogical Magazine, 65, 193-219 (2001).
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(2001)
Mineralogical Magazine
, vol.65
, pp. 193-219
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Bosenick, A.1
Dove, M.T.2
Myers, E.R.3
Palin, E.J.4
Sainz-Diaz, C.I.5
Guiton, B.6
Warren, M.C.7
Craig, M.S.8
Redfern, S.A.T.9
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22
-
-
0035301584
-
Monte Carlo methods for the study of cation ordering in minerals
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M.C. Warren, M.T. Dove, E.R. Myers, A. Bosenick, E.J. Palin, C.I. Sainz-Diaz, B. Guiton, S.A.T. Redfern. Monte Carlo methods for the study of cation ordering in minerals. Mineralogical Magazine, 65, 221-248 (2001).
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Mineralogical Magazine
, vol.65
, pp. 221-248
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Warren, M.C.1
Dove, M.T.2
Myers, E.R.3
Bosenick, A.4
Palin, E.J.5
Sainz-Diaz, C.I.6
Guiton, B.7
Redfern, S.A.T.8
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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
-
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
, pp. 483-487
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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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-
20544434394
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Grid tool integration within the eMinerals project
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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, K. Kleese van Dam. 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
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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
Van Dam, K.K.13
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26
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0012419393
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F. Berman, A.J.G. Hey, G. Fox (Eds), John Wiley, Chapter 11
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D. Thain, T. Tannenbaum, M. Livny. In Condor and the Grid, in Grid Computing: Making The Global Infrastructure a Reality, F. Berman, A.J.G. Hey, G. Fox (Eds), John Wiley, Chapter 11, (2003).
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Condor and the Grid, in Grid Computing: Making the Global Infrastructure a Reality
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Thain, D.1
Tannenbaum, T.2
Livny, M.3
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27
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20544437140
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Leveraging HTC for UK eScience with very large condor pools: Demand for transforming untapped power into results
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ISBN 1-904425-21-6
-
P. Wilson, W. Emmerich, J. Brodholt. Leveraging HTC for UK eScience 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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Proceedings of the UK E-science All Hands Meeting 2004
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Wilson, P.1
Emmerich, W.2
Brodholt, J.3
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0041898464
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Condor-G: A computation management agent for multi-institutional grids
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J. Frey, T. Tannenbaum, I. Foster, M. Livny, S. Tuecke. Condor-G: A computation management agent for multi-institutional grids. Journal of Cluster Computing, 5, 237-246 (2002).
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Journal of Cluster Computing
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, pp. 237-246
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Frey, J.1
Tannenbaum, T.2
Foster, I.3
Livny, M.4
Tuecke, S.5
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29
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10444234056
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Virtualization services for data grids
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F. Berman, A.J.G. Hey, G. Fox, John Wiley (Eds), Chapter 11
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R.W. Moore, C. Baru. Virtualization services for data grids. In Grid Computing: Making The Global Infrastructure a Reality, F. Berman, A.J.G. Hey, G. Fox, John Wiley (Eds), Chapter 11 (2003).
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Grid Computing: Making the Global Infrastructure a Reality
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Moore, R.W.1
Baru, C.2
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31
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20544469907
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SRB in action
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EPSRC, ISBN 1-904425-11-9
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M. Doherty, K. Kleese, M. Williams, B. Strong, L. Blanshard, R. Tyer, T. Folkes, D. Corney, A. Sansum, M. Bly, N. White. SRB in action. Proceedings of UK e-Science All Hands Meeting 2003, pp. 51-58. (EPSRC, ISBN 1-904425-11-9).
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Proceedings of UK E-science All Hands Meeting 2003
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Doherty, M.1
Kleese, K.2
Williams, M.3
Strong, B.4
Blanshard, L.5
Tyer, R.6
Folkes, T.7
Corney, D.8
Sansum, A.9
Bly, M.10
White, N.11
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33
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20544438314
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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
Calleja, M.3
Kleese, K.4
Dove, M.T.5
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1642401435
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Environment from the molecular level e-science project and its use of CCLRC's web services based data portal
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L.J. Zhang (Ed.)
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L. Blanshard, K. Kleese van Dam, M. Dove. Environment from the molecular level e-science project and its use of CCLRC's web services based data portal. In ICWS'03: Proceedings of the International Conference on Web Services, L.J. Zhang (Ed.), pp. 164-167 (2003).
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ICWS'03: Proceedings of the International Conference on Web Services
, pp. 164-167
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Blanshard, L.1
Van Dam, K.K.2
Dove, M.3
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12144288595
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The CCLRC dataportal
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L.J. Zhang (Ed.)
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G. Drinkwater, K. Kleese, S. Sufi, L. Blanshard, A. Manandhar, R. Tyer, K. O'Neill, M. Doherty, M. Williams, A. Woolf. The CCLRC dataportal. In ICWS'03: Proceedings of the International Conference on Web Services, L.J. Zhang (Ed.), pp. 285-291.
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ICWS'03: Proceedings of the International Conference on Web Services
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Drinkwater, G.1
Kleese, K.2
Sufi, S.3
Blanshard, L.4
Manandhar, A.5
Tyer, R.6
O'Neill, K.7
Doherty, M.8
Williams, M.9
Woolf, A.10
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36
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20544432009
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Condor services for the global grid: Interoperability between condor and OGSA
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ISBN 1-904425-21-6
-
C. Chapman, P. Wilson, T. Tannenbaum, M. Farrellee, M. Livny, J. Brodholt, W. Emmerich. Condor services for the global grid: Interoperability between condor and OGSA. Proceedings of the UK e-Science All Hands Meeting 2004, pp. 870-877 (2004), ISBN 1-904425-21-6.
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Proceedings of the UK E-science All Hands Meeting 2004
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Chapman, C.1
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Farrellee, M.4
Livny, M.5
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Emmerich, W.7
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38
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20544456809
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Portal framework for computation within the eMinerals project
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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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Proceedings of the UK E-science All Hands Meeting 2004
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Tyer, R.1
Calleja, M.2
Bruin, R.3
Chapman, C.4
Dove, M.T.5
Allan, R.J.6
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