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 ]
...
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 ]
...
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 ]
It involves the alternate application of Rietveld refinement of a structure model and MEM calculations based on F obs and φ calc [type (2) map in Section
4.8.7.1 ], while in each cycle the MEM electron density is employed to generate ...
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 ...
