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Structure Solution by Charge Flipping

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Uniting Electron Crystallography and Powder Diffraction

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Abstract

Charge flipping is an iterative structure solution method based on the alternating modification of an electron density in direct space and structure factors in reciprocal space. It has been successfully applied to a range of crystallographic problems, including structure solution from powder diffraction data and from electron diffraction data obtained by the precession electron diffraction method. For electron diffraction no modification of the basic algorithm is necessary. For the structure solution from powder diffraction the histogram matching technique proved to be a powerful method to improve the quality of the solutions and use the algorithm to solve quite complex structures.

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Authors and Affiliations

  1. Institute of Physics of the AS CR, v.v.i., Na Slovance 2, 182 21, Prague 8, Czech Republic

    Lukáš Palatinus

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  1. Lukáš Palatinus
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Correspondence to Lukáš Palatinus .

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Editors and Affiliations

  1. , Institute of Physical Chemistry, Johannes Gutenberg University, Welderweg 11, Mainz, 55128, Germany

    Ute Kolb

  2. , School of Pharmacy, University of Reading, Whiteknights, Reading, RG6 6AP, United Kingdom

    Kenneth Shankland

  3. , Department of Materials Engineering, Ben-Gurion University of the Negev, Marcus Family Campus, Beer-Sheva, 84105, Israel

    Louisa Meshi

  4. Inst. Crystallography, Russian Academy of Sciences, Leninskii prospect 59, Moscow, 119333, Russia

    Anatoly Avilov

  5. , Isis Facility, STFC Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot, OX11 0QX, United Kingdom

    William I.F David

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Palatinus, L. (2012). Structure Solution by Charge Flipping. 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_10

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  • DOI: https://doi.org/10.1007/978-94-007-5580-2_10

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  • Publisher Name: Springer, Dordrecht

  • Print ISBN: 978-94-007-5579-6

  • Online ISBN: 978-94-007-5580-2

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