Structure solution: Global optimisation methods

Abstract

The direct location of atomic positions from electron density maps generated using conventional direct methods solutions is a far more difficult exercise when using powder data as opposed to single crystal data. Global optimisation methods that involve the assessment of trial crystal structures in real space offer a powerful alternative method of structure solution that circumvents the map interpretation stage by directly maximising the agreement between calculated and observed diffraction intensities. © 2012 Springer Science+Business Media Dordrecht.