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Test systems

The test systems used during development have been a variety of water cells and anatase clusters for symmetric orthogonal cases and FeCr, steel with hydrogen for complex nonorthogonal cases. Fresh `stable' versions were successfully deployed by researchers for lengthy simulations of organic compounds immersed in water and other organic solvents and titania/water interfaces.

Figure 2: (a) TiO2 cluster, 1233 atoms, (b) H2O cell, 3072 atoms
Image img-0491f1024t



DP 2013-08-01