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Results for DC.creator="A." AND DC.creator="Moliterni" in section 4.2.8 of volume H |
Resolution bias modification (RBM)
International Tables for Crystallography (2019). Vol. H, Section 4.2.8.3, pp. 405-406 [ doi:10.1107/97809553602060000957 ]
... measured experimental domain of the reciprocal space is finite. As a consequence, series-truncation errors can distort the map: negative values ... Altomare, Cuocci, Giacovazzo, Kamel et al., 2008 ; Altomare, Cuocci, Giacovazzo, Moliterni & Rizzi, 2008 ), reciprocal space (Altomare, Cuocci et al., 2009 ) and ... The procedure is based on two main steps: (1) Determining a resolution bias correction function and applying it to the ...
Weighted least-squares (WLSQ) refinement
International Tables for Crystallography (2019). Vol. H, Section 4.2.8.2, pp. 404-405 [ doi:10.1107/97809553602060000957 ]
... least-squares (WLSQ) refinement 4.2.8.2. Weighted least-squares (WLSQ) refinement A least-squares refinement procedure using the integrated intensities can be ... summation is over the number of reflections and wh is a suitable weight, which is now described. It is important to ... Rietveld method, which remains the most appropriate technique for refining a structural model from powder data. David (2004 ) has demonstrated ...
Fourier recycling (FR)
International Tables for Crystallography (2019). Vol. H, Section 4.2.8.1, p. 404 [ doi:10.1107/97809553602060000957 ]
... derived from the Wilson plot is associated with each atom. A Fourier synthesis is computed by using the phase values and ... difference Fourier map is used for locating hydrogen atoms). A weighting scheme in the Fourier synthesis is usually used for ... itself. In particular, Sim weights (Sim, 1960 ), which require that a well localized fraction of the structure is known, can ...
Optimization of the structure model
International Tables for Crystallography (2019). Vol. H, Section 4.2.8, pp. 404-406 [ doi:10.1107/97809553602060000957 ]
... calculated after the phasing process is often far from being a chemically reasonable one: some peaks are isolated, false peaks occur ... al., 1999 ) which, because of its modest convergence rate, needs a good starting model in order to provide a reliable refined structure. However, in many cases, despite the ...
International Tables for Crystallography (2019). Vol. H, Section 4.2.8.3, pp. 405-406 [ doi:10.1107/97809553602060000957 ]
... measured experimental domain of the reciprocal space is finite. As a consequence, series-truncation errors can distort the map: negative values ... Altomare, Cuocci, Giacovazzo, Kamel et al., 2008 ; Altomare, Cuocci, Giacovazzo, Moliterni & Rizzi, 2008 ), reciprocal space (Altomare, Cuocci et al., 2009 ) and ... The procedure is based on two main steps: (1) Determining a resolution bias correction function and applying it to the ...
Weighted least-squares (WLSQ) refinement
International Tables for Crystallography (2019). Vol. H, Section 4.2.8.2, pp. 404-405 [ doi:10.1107/97809553602060000957 ]
... least-squares (WLSQ) refinement 4.2.8.2. Weighted least-squares (WLSQ) refinement A least-squares refinement procedure using the integrated intensities can be ... summation is over the number of reflections and wh is a suitable weight, which is now described. It is important to ... Rietveld method, which remains the most appropriate technique for refining a structural model from powder data. David (2004 ) has demonstrated ...
Fourier recycling (FR)
International Tables for Crystallography (2019). Vol. H, Section 4.2.8.1, p. 404 [ doi:10.1107/97809553602060000957 ]
... derived from the Wilson plot is associated with each atom. A Fourier synthesis is computed by using the phase values and ... difference Fourier map is used for locating hydrogen atoms). A weighting scheme in the Fourier synthesis is usually used for ... itself. In particular, Sim weights (Sim, 1960 ), which require that a well localized fraction of the structure is known, can ...
Optimization of the structure model
International Tables for Crystallography (2019). Vol. H, Section 4.2.8, pp. 404-406 [ doi:10.1107/97809553602060000957 ]
... calculated after the phasing process is often far from being a chemically reasonable one: some peaks are isolated, false peaks occur ... al., 1999 ) which, because of its modest convergence rate, needs a good starting model in order to provide a reliable refined structure. However, in many cases, despite the ...
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