My Documents

Here you can find my academic publications. Please contact me should you have any questions or if you want to know any more about my studies.

Quick links

• PhD / BSc
• Papers
• Posters

PhD Thesis / BSc Dissertation

1. R Bruin, "Development of a grid computing infrastructure to support combinatorial simulation studies of pollutant organic molecules on mineral surfaces", PhD Thesis, University of Cambridge, 2007. Link (PDF)

2. R Bruin, "The development of Institution: A multi-agent institution specification editor", BSc Dissertation, University of Bath, 2003. Link (PDF)

Published Journal articles / Conference proceedings

2004

3. P Maul, D Savage, S Benbow, R Walke, and R Bruin, "Development of a FEP database for the geological storage of carbon dioxide". In Proceedings of the 7th International conference on Greenhouse gas control technologies. September 2004. Vancouver. pp 701-704, (doi:10.1016/B978-008044704-9/50071-9)

4. MT Dove, M Calleja, R Bruin, J Wakelin, M Keegan, S Ballard, G Lewis, SM Hasan, V Alexandrov, RP Tyer, I Todorov, P Wilson, M Alfredsson, GD 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, (ISBN 1-904425-21-6), pp 127-134, (2004), Link (PDF)

5. S Wells, M Alfredsson, J Bowe, J Brodholt, R Bruin, M Calleja, R Catlow, DJ Cooke, MT Dove, Z Du, S. Kerisit, N de Leeuw, A Marmier, S Parker, GD 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, (ISBN 1-904425-21-6), pp 240-247, (2004), Link (PDF)

6. R Tyer, M Calleja, R Bruin, C Chapman, MT Dove, RJ Allan. "Portal Framework for Computation within the eMinerals Project". Proceedings of the UK e-Science All Hands Meeting 2004, (ISBN 1-904425-21-6), pp 660-665, (2004), Link (PDF)

7. M Calleja, L Blanshard, R Bruin, C Chapman, A Thandavan, R Tyer, P Wilson, V Alexandrov, RJ Allen, J Brodholt, MT Dove, W Emmerich, K Kleese van Dam. "Grid tool integration within the eMinerals project". Proceedings of the UK e-Science All Hands Meeting 2004, (ISBN 1-904425-21-6), pp 812-817, (2004), Link (PDF)

2005

8. PA Couch, P Sherwood, S Sufi, IT Todorov, RJ Allan, PJ Knowles, RP Bruin, MT Dove, P Murray-Rust. "Towards Data Integration for Computational Chemistry". Proceedings of the UK e-Science All Hands Meeting 2005, (ISBN 1-904425-53-4), (2005), Link (PDF)

9. TOH White, RP Bruin, J Wakelin, C Chapman, D Osborn, P Murray-Rust, E Artacho, MT Dove, M Calleja, "eScience methods for the combinatorial chemistry problem of adsorption of pollutant organic molecules on mineral surfaces", Proceedings of the UK e-Science All Hands Meeting 2005 (ISBN 1-904425-53-4), pp 773-780, (2005) Link (PDF)

10. MT Dove, TOH White, RP Bruin, MG Tucker, M Calleja, E Artacho, P Murray-Rust, RP Tyer, IT Todorov, RJ Allan, K Kleese van Dam, W Smith, C Chapman, W Emmerich, A Marmier, SC Parker, GJ Lewis, SM Hasan, A Thandavan, VN Alexandrov, MO Blanchard, K Wright, CRA Catlow, Z Du, NH de Leeuw, M Alfredsson, GD Price, J Brodholt, "eScience usability: the eMinerals experience", Proceedings of the UK e-Science All Hands Meeting 2005 (ISBN 1-904425-53-4), pp 30-37 (2005) Link (PDF)

11. MT Dove, E Artacho, TOH White, RP Bruin, MG Tucker, P Murray-Rust, RJ Allan, K Kleese van Dam, W Smith, RP Tyer, IT Todorov, W Emmerich, C Chapman, SC Parker, A Marmier, VN Alexandrov, GJ Lewis, SM Hasan, A Thandavan, K Wright, CRA Catlow, MO Blanchard, NH de Leeuw, Z Du, GD Price, J Brodholt, M Alfredsson, "The eMinerals project: developing the concept of the virtual organisation to support collaborative work on molecular-scale environmental simulations", Proceedings of All Hands 2005 (ISBN 1-904425-53-4), pp 1058-1065 (2005) Link (PDF)

12. RP Bruin, M Calleja, MG Tucker and MT Dove. "Building and managing the eMinerals clusters - a case study in grid-enabled cluster operation". Computers in Science and Engineering 7(6), (doi: 10.1109/MCSE.2005.116), pp 30-37 (2005), Link (PDF)

13. M Calleja, R Bruin, MG Tucker, MT Dove, RP Tyer, LJ Blanshard, K Kleese van Dam, RJ Allan, C Chapman, W Emmerich, PB Wilson, JP Brodholt, A Thandavan, VN Alexandrov. "Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid". Molecular Simulations 31(5), (doi:10.1080/08927020500067195), pp 303-313, (2005), Link (PDF)

14. C Chapman, J Wakelin, E Artacho, MT Dove, M Calleja, R Bruin, W Emmerich. "Workflow issues in atomistic simulations". Molecular Simulations 31(5), (doi:10.1080/08927020500065223), pp 323-328, (2005), Link (PDF)

15. MT Dove, M Calleja, R Bruin, J Wakelin, MG Tucker, GJ Lewis, SM Hasan, VN Alexandrov, M Keegan, S Ballard, RP Tyer, I Todorov, PB Wilson, M Alfredsson, GD Price, C Chapman, W Emmerich, SA Wells, A Marmier, SC Parker, Z Du. "The eMinerals collaboratory: tools and experience". Molecular Simulations 31(5), (doi:10.1080/08927020500066163), pp 329-337, (2005), Link (PDF)

16. M Alfredsson, JP Brodholt, PB Wilson, GD Price, F Corà, M Calleja, R Bruin, LJ Blanshard, RP Tyer. "Structural and magnetic phase transitions in simple oxides using hybrid functionals". Molecular Simulations 31(5), (doi:10.1080/08927020500066684), pp 367-377, (2005), Link (PDF)

2006

17. C Chapman, AM Walker, M Calleja, RP Bruin, MT Dove, W Emmerich, "Simple Grid Access using the Business Process Execution Language". Proceedings of the UK e-Science All Hands Meeting 2006, (ISBN 0-9553988-0-0), (2006), Link (PDF)

18. MT Dove, LA Sullivan, AM Walker, RP Bruin, TOH White, K Trachenko, P Murray-Rust, IT Todorov, RP Tyer, PA Couch, K Kleese van Dam, "Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals escience project", Molecular Simulations 32, (doi:10.1080/08927020600883293), pp 945-952, (2006), Link

19. TOH White, MT Dove, RP Bruin, KF Austen, AM Walker, E Artacho, P Murray-Rust, AD Walkingshaw, A Marmier, SC Parker, PA Couch, RP Tyer, IT Todorov, DJ Wilson, "Information Delivery in Computational Mineral Science: the eMinerals Data Handling System", Proceedings of the 2nd International IEEE Conference on e-Science and Grid Computing, Amsterdam, (doi:10.1109/E-SCIENCE.2006.261143), pp 59, (2006), Link

20. MT Dove, TOH White, AM Walker, RP Bruin, KF Austen, E Artacho, M Calleja, MG Tucker, LA Sullivan, RP Tyer, PA Couch, K Kleese van Dam, RJ Allan, IT Todorov, C Chapman, W Emmerich, A Marmier, SC Parker, MO Blanchard, Z Du, GJ Lewis, VN Alexandrov, M Alfredsson, J Brodholt, P Murray-Rust, "Computational grids for mid-sized collaborative projects: the eMinerals experience", Proceedings of the 2nd International IEEE Conference on e-Science and Grid Computing, Amsterdam. (doi:10.1109/E-SCIENCE.2006.261179), pp 95, (2006), Link

21. AM Walker, TOH White, MT Dove, RP Bruin, PA Couch, RP Tyer, "Semantic Interoperability for Computational Mineralogy: Experiences of the eMinerals Consortium", EOS Transactions of the AGU, 87(52), Fall Meeting Supplement (2006)

22. TOH White, P Murray-Rust, PA Couch, RP Tyer, RP Bruin, IT Todorov, DJ Wilson, MT Dove, KF Austen, "Application and Uses of CML within the eMinerals project", Proceedings of the UK e-Science All Hands Meeting 2006, (ISBN 0-9553988-0-0), pp 606-613, (2006), Link (PDF)

23. TOH White, RP Tyer, RP Bruin, MT Dove, KF Austen, "A Lightweight, Scriptable, Web-based Frontend to the SRB", Proceedings of the UK e-Science All Hands Meeting 2006, (ISBN 0-9553988-0-0), pp 209-216, (2006), Link (PDF)

24. KF Austen, TOH White, RP Bruin, MT Dove, E Artacho, RP Tyer, "Using eScience to calibrate our tools: parameterisation of quantum mechanical calculations with grid technologies", Proceedings of the UK e-Science All Hands Meeting 2006, (ISBN 0-9553988-0-0), pp 645-652, (2006), Link (PDF)

25. RP Bruin, TOH White, AM Walker, KF Austen, MT Dove, RP Tyer, PA Couch, IT Todorov, MO Blanchard, "Job submission to grid computing environments", Proceedings of the UK e-Science All Hands Meeting 2006, (ISBN 0-9553988-0-0), pp 754-761, (2006), Link (PDF), Talk slides (PDF)

26. Z Du, VN Alexandrov, M Alfredsson, KF Austen, ND Bennett, MO Blanchard, JP Brodholt, RP Bruin, CRA Catlow, C Chapman, DJ Cooke, TG Cooper, MT Dove, W Emmerich, SM Hasan, S Kerisit, NH de Leeuw, GJ Lewis, A Marmier, SC Parker, GD Price, W Smith, IT Todorov, RP Tyer, AM Walker, TOH White, K Wright, "A virtual research organization enabled by eMinerals minigrid: an integrated study of the transport and immobilization of arsenic species in the environment", Proceedings of the UK e-Science All Hands Meeting 2006, (ISBN 0-9553988-0-0), pp 481-488, (2006), Link (PDF)

27. AM Walker, MT Dove, LA Sullivan, AM Walker, K Trachenko, RP Bruin, TOH White, P Murray-Rust, RP Tyer, PA Couch, IT Todorov, W Smith, K Kleese van Dam, "Anatomy of a grid-enabled molecular simulation study: the compressibility of amorphous silica", Proceedings of the UK e-Science All Hands Meeting 2006, (ISBN 0-9553988-0-0), pp 653-550, (2006), Link (PDF)

28. RP Tyer, PA Couch, K Kleese van Dam, IT Todorov, RP Bruin, TOH White, AM Walker, KF Austen, MT Dove, MO Blanchard, "Automatic metadata capture and grid computing", Proceedings of the UK e-Science All Hands Meeting 2006, (ISBN 0-9553988-0-0), pp 381-384, (2006), Link (PDF)

29. AM Walker, E Artacho, KF Austen, MO Blanchard, RP Bruin, MT Dove, A Marmier, SC Parker, TOH White, "Simulating sorption: Atomic scale processes binding pollutants and minerals", 11th International Symposium on Experimental Mineralogy, Petrology and Geochemistry - EMPG XI, Bristol, UK. (2006), Link

2007

30. AM Walker, LA Sullivan, K Trachenko, RP Bruin, TOH White, MT Dove, RP Tyer, IT Todorov, SA Wells. "The origin of the compressibility anomaly in amorphous silica: a molecular dynamics study". 2007 J. Phys.: Condens. Matter 19 275210 (9pp), (doi:10.1088/0953-8984/19/27/275210), Link

31. MT Dove, AM Walker, TOH White, RP Bruin, KF Austen, I Frame, G-T Chiang, P Murray-Rust, RP Tyer, PA Couch, K Kleese van Dam, SC Parker, A Marmier, C Arrouvel, "Usable grid infrastructures: practical experiences from the eMinerals project", Proceedings of the UK e-Science All Hands Meeting 2007, (ISBN 978-0-9553988-3-4), pp 48-55, (2007), Link (PDF)

32. RP Tyer, PA Couch, TV Mortimer-Jones, K Kleese van Dam, IT Todorov, RP Bruin, TOH White, AM Walker, KF Austen, MT Dove, "Metadata management and grid computing within the eMinerals project" Proceedings of the UK e-Science All Hands Meeting 2007, (ISBN 978-0-9553988-3-4), pp 415-422, (2007), Link (PDF)

33. RP Bruin, TOH White, AM Walker, KF Austen, MT Dove, RP Tyer, PA Couch, IT Todorov, MO Blanchard, "Job submission to grid computing environments", accepted for Concurrency and Computation: Practice and Experience Link (PDF)

Posters and Conference presentations

34. Automatically extracting metadata from CML for combinatorial simulations on the grid. Talk presented at CECAM, Lyon in 2006. Link (PDF)

35. Use of SVG within a grid computing environment: the eMinerals experience. Talk presented for Toby White at the National Institute for Environmental eScience (NIEeS) SVG event, Cambridge in June 2006. Link (PDF)

36. MaterialsGrid: Large scale computer simulation of physical properties of materials. Poster presented at Open Grid Forum, Manchester in May 2007 (OGF20). Link (PDF)

37. Data management of CML marked up simulation data - AgentX. Talk presented for Philip Couch at the National Institute for Environmental eScience (NIEeS) iFax event, Cambridge in May 2007. Link (PDF)

38. MaterialsGrid demonstration. Demonstration presented at All Hands Meeting 2007 (AHM07). Nottingham. Link (PDF)