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An overview of currently used structure determination methods for powder diffraction data
Shankland, K.  International Tables for Crystallography (2019). Vol. H, ch. 4.1, pp. 386-394 [ doi:10.1107/97809553602060000956 ]
... 4,8,12,16-tetraone C16H28N4O4 904.4 0.25 6 Laboratory (k) 4.1.13 Clarithromycin C38H69NO13 P21212 4367.5 1 51 Synchrotron (l) 4.1.13 ... et al. (2007 ). (j) Brenner et al. (2002 ). (k) Seebach et al. (1997 ). (l) Noguchi et al. (2012 ... al. (2006 ). (p) Markvardsen et al. (2002 ). (q) Shankland et al. (2010 ). (r) Grosse-Kunstleve et al. ( ...

Active use of prior information for particular structural classes
Shankland, K.  International Tables for Crystallography (2019). Vol. H, Section 4.1.17, pp. 391-392 [ doi:10.1107/97809553602060000956 ]
... Antzutkin, O. N., Velaga, S. P., Brown, S. P. & Harris, K. D. M. (2013). Exploiting the synergy of powder X ... 117, 12258-12265.GoogleScholar Florence, A. J., Bardin, J., Johnston, B., Shankland, N., Griffin, T. A. N. & Shankland, K. (2009). Structure determination from powder data: Mogul ...

Local minimization
Shankland, K.  International Tables for Crystallography (2019). Vol. H, Section 4.1.16, p. 391 [ doi:10.1107/97809553602060000956 ]
... the structures of famotidine and capsaicin from powder diffraction data (Shankland et al., 2010 ). Simplex optimization (Nelder & Mead, 1965 ) can ... data (Florence et al., 2005 ). References Florence, A. J., Shankland, N., Shankland, K., David, W. I. F., Pidcock, E., Xu, X., ...

Maximum-likelihood methods
Shankland, K.  International Tables for Crystallography (2019). Vol. H, Section 4.1.15, p. 391 [ doi:10.1107/97809553602060000956 ]
... 219, 847-856.GoogleScholar Markvardsen, A. J., David, W. I. F. & Shankland, K. (2002). A maximum-likelihood method for global-optimization-based ...

Global optimization
Shankland, K.  International Tables for Crystallography (2019). Vol. H, Section 4.1.14, pp. 390-391 [ doi:10.1107/97809553602060000956 ]
... problems in powder diffraction have been comprehensively reviewed (e.g. David & Shankland, 2008 ; Harris, 2012 ; David et al., 2002 ; Shankland et al., 2013 ). Atom positions can be optimized as ... 4.1.15 and Chapter 4.3 . References David, W. I. F. & Shankland, K. (2008). Structure determination from powder diffraction data. ...

Molecular replacement
Shankland, K.  International Tables for Crystallography (2019). Vol. H, Section 4.1.13, p. 390 [ doi:10.1107/97809553602060000956 ]
... J. Am. Chem. Soc. 129, 11865-11871.GoogleScholar Noguchi, S., Miura, K., Fujiki, S., Iwao, Y. & Itai, S. (2012). Clarithromycin form ...

Model building
Shankland, K.  International Tables for Crystallography (2019). Vol. H, Section 4.1.12, p. 390 [ doi:10.1107/97809553602060000956 ]
Model building 4.1.12. Model building Manual model building can be considered to be an optimization method, where chemical knowledge and crystallographic experience are used in place of automated trial and error. A model is constructed and placed in the unit cell to give a suitable starting point for a Rietveld refinement ...

Molecular envelopes
Shankland, K.  International Tables for Crystallography (2019). Vol. H, Section 4.1.11, p. 390 [ doi:10.1107/97809553602060000956 ]
Molecular envelopes 4.1.11. Molecular envelopes Restrictions on the possible location of atoms within the unit cell, that can aid in automated searches and model-building approaches, can be obtained by correctly phasing a few strong, low-index reflections. These phased reflections are used to generate surfaces (formally, periodic nodal surfaces) within ...

Charge flipping
Shankland, K.  International Tables for Crystallography (2019). Vol. H, Section 4.1.10, pp. 389-390 [ doi:10.1107/97809553602060000956 ]
Charge flipping 4.1.10. Charge flipping The iterative charge-flipping algorithm (Oszlányi & Süto, 2008 ; Palatinus, 2013 ) has been used extensively in single-crystal structure determination (Palatinus & Chapuis, 2007 ) and has also been adapted for use in a powder diffraction context (Baerlocher, McCusker & Palatinus, 2007 ). In common with direct methods ...

Maximum-entropy methods
Shankland, K.  International Tables for Crystallography (2019). Vol. H, Section 4.1.9, p. 389 [ doi:10.1107/97809553602060000956 ]
... data. Acta Cryst. A47, 803-829.GoogleScholar Gilmore, C. J., Henderson, K. & Bricogne, G. (1991). A multisolution method of phase determination ... 41, 292-301.GoogleScholar Tremayne, M., Lightfoot, P., Glidewell, C., Harris, K. D. M., Shankland, K., Gilmore, C. J., Bricogne, G. & Bruce, P. G. ( ...

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