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Paper ID: 1637

Applying e-Science to Computational Chemistry
David S,Coombes Ben,Butchart Richard,Catlow Samuel A,French Harriot,Nowell Sarah L,Price Wolfgang,Emmerich

Appeared in: Proceedings of the UK e-Science All Hands Conference 2005 website: http://www.allhands.org.uk/2005/
Page Numbers:
Publisher: Engineering and Physical Sciences Research Council
Year: 2005
ISBN/ISSN: 1-904425-53-4
Contributing Organisation(s):
Field of Science: e-Science

URL: http://www.allhands.org.uk/2005/proceedings/papers/400.pdf

Abstract: This poster will describe our work on the EPSRC e-science project ‘E-Science Technologies in the Simulation of Complex Materials’. The aim of this project has been to apply e-Science/Grid technologies to two important areas in computational chemistry, namely catalytic chemistry and crystal structure prediction. Catalytic chemistry has a wide range of applications but most importantly in the area of development of catalysts for industrial processes and the subsequent production of other chemicals. Crystal structure prediction is of major importance in the pharmaceutical industry. Examples of our work in both of these areas will be given.

Keywords: e-Science, AHM 2005


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Last Updated: 22 Jun 12 11:02
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