Computationally Assisted Identification of Functional Inorganic Materials

Modules of Desire Using computational methods to design materials with specific properties has found some limited success. Dyer et al. (p. 847 , published online 11 April) have devised a method, based on extended module materials assembly, that combines chemical intuition and ab initio calculations starting from fragments or modules of structure types that show the desired functionality. The method was tested by identifying materials suitable for a solid oxide fuel cell cathode.