Accurate electron densities
Magdysyuk, O.V.,
van Smaalen, S. and
Dinnebier, R.E.,
International Tables for Crystallography
(2019).
Vol. H,
Section 4.8.7.6,
p.
[ doi:10.1107/97809553602060000963 ]
...
Disorder and anharmonic atomic displacements
Magdysyuk, O.V.,
van Smaalen, S. and
Dinnebier, R.E.,
International Tables for Crystallography
(2019).
Vol. H,
Section 4.8.7.5,
p.
[ doi:10.1107/97809553602060000963 ]
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van Smaalen, S. (1998). Disorder in the crystal structure of Cs 2 HgCl 4 studied by the maximum entropy method. Acta Cryst. B 54, 626–634. Google Scholar
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Types of MEM-reconstructed electron-density distribution
Magdysyuk, O.V.,
van Smaalen, S. and
Dinnebier, R.E.,
International Tables for Crystallography
(2019).
Vol. H,
Section 4.8.7.1,
p.
[ doi:10.1107/97809553602060000963 ]
combined with histogram matching to solve complex crystal structures from powder diffraction data. Z. Kristallogr. 222, 47–53. Google Scholar
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van Smaalen, S. & Jansen, M. (2010). Maximum entropy method ...
Combination of MEM and Rietveld refinement (REMEDY cycle)
Magdysyuk, O.V.,
van Smaalen, S. and
Dinnebier, R.E.,
International Tables for Crystallography
(2019).
Vol. H,
Section 4.8.7.3,
p.
[ doi:10.1107/97809553602060000963 ]
diffraction. Angew. Chem. Int. Ed. 45, 4932–4936. Google Scholar
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van Smaalen, S., Zykin, M. A., Kazin, P. E. & Jansen, M. (2012). Reconstructions of electron density by the maximum entropy method from X ...
MEM-assisted structure solution by charge flipping
Magdysyuk, O.V.,
van Smaalen, S. and
Dinnebier, R.E.,
International Tables for Crystallography
(2019).
Vol. H,
Section 4.8.7.4,
p.
[ doi:10.1107/97809553602060000963 ]
of the maximum-entropy method to powder-diffraction data
As discussed in Section
4.8.7.2, reflection phases from charge flipping can be used for a complete ab initio determination of the electron density of ordered and disordered ...
MEM-based improvement of the structure model from charge flipping
Magdysyuk, O.V.,
van Smaalen, S. and
Dinnebier, R.E.,
International Tables for Crystallography
(2019).
Vol. H,
Section 4.8.7.2,
p.
[ doi:10.1107/97809553602060000963 ]
in Section
4.8.7.1 ] leads to a similar density but with distinct differences that can be described as a smoother distribution of the densities of the anions (Fig.
4.8.7). Three more MEM density maps of decreasing model bias are presented in Fig.
4.8.7 ...
Analysis of the electron-density distribution from powder-diffraction data
Magdysyuk, O.V.,
van Smaalen, S. and
Dinnebier, R.E.,
International Tables for Crystallography
(2019).
Vol. H,
Section 4.8.7,
p.
[ doi:10.1107/97809553602060000963 ]
with F constraints based on F obs with φ calc [type (2) in Section
4.8.7.1 ] leads to a similar density but with distinct differences that can be described as a smoother distribution of the densities of the anions (Fig.
4.8.7 ...
