Exploring New Fuel Cell Materials:
High Throughput Calculations and Data Analysis with Materials Studio 5.0 and Pipeline Pilot
The integration of Materials Studio applications such as CASTEP and the Pipeline Pilot platform opens a range of new possibilities for the discovery of new materials. Using Pipeline Pilot, it is possible to automate routine calculations; create web-based services to perform calculations; and integrate CASTEP calculations into large, complex workflows, where DFT is just one part of the solution. This approach is discussed in detail and illustrated with an application of improved fuel cell oxidation catalysts.
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