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.
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Acknowledgements
I am extremely grateful to my collaborators Bill David, Tony Csoka, Anders Markvardsen, John Johnston, Gareth Didlick and Chris Rowlatt, all of whom have played crucial roles in helping me explore the global optimisation landscape.
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Shankland, K. (2012). Structure Solution: Global Optimisation Methods. In: Kolb, U., Shankland, K., Meshi, L., Avilov, A., David, W. (eds) Uniting Electron Crystallography and Powder Diffraction. NATO Science for Peace and Security Series B: Physics and Biophysics. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-5580-2_11
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DOI: https://doi.org/10.1007/978-94-007-5580-2_11
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