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 Results for articles by Mallinson, P. R.
Development of the dictionary and supporting software
Mallinson, P. R. and Brown, I. D.  International Tables for Crystallography (2006). Vol. G, Section 3.5.4, p. 143 [ doi:10.1107/97809553602060000737 ]
... programming CIF applications (Hall & Bernstein, 1996). References Hall, S. R. & Bernstein, H. J. (1996). CIF applications. V. CIFtbx2: extended ... Appl. Cryst. 29, 598-603. Koritsanszky, T., Richter, T., Macchi, P., Volkov, A., Gatti, C., Howard, S., Mallinson, P. R., Farrugia, L., Su, Z. & Hansen, N. K. ( ...

Atom-centred multipole expansion functions
Mallinson, P. R. and Brown, I. D.  International Tables for Crystallography (2006). Vol. G, Section 3.5.3.2, pp. 142-143 [ doi:10.1107/97809553602060000737 ]
... contains all the parameters of the Hansen & Coppens (1978) functionwhere r is a position vector with respect to the atomic nucleus ... l]), are the spherical harmonic coefficients (_atom_rho_multiple_coeff_P[lm]) and is the spherical harmonic of order at the ... Nucl. Data Tables, 14, 177-478. Hansen, N. K. & Coppens, P. (1978). Testing aspherical atom refinements on small-molecule ...
     [more results from section 3.5.3 in volume G]

Classification and use of electron density data
Mallinson, P. R. and Brown, I. D.  International Tables for Crystallography (2006). Vol. G, ch. 3.5, pp. 141-143 [ doi:10.1107/97809553602060000737 ]
... real space at the point defined by the position vector r.] The distribution of electron density in a molecule or crystal ... dimethylamino)naphthalene with 1,2-dichloromaleic acid (a `proton sponge') (Mallinson et al., 1997). Example 3.5.3.1. Definition of the local ... contains all the parameters of the Hansen & Coppens (1978) functionwhere r is a position vector with respect to the atomic ...

Dictionary design considerations
Mallinson, P. R. and Brown, I. D.  International Tables for Crystallography (2006). Vol. G, Section 3.5.2, p. 141 [ doi:10.1107/97809553602060000737 ]
... Nucl. Data Tables, 14, 177-478. Hansen, N. K. & Coppens, P. (1978). Testing aspherical atom refinements on small-molecule data sets. Acta Cryst. A34, 909-921. Stewart, R. F. (1973). Electron population analysis with generalized X-ray ... International Tables for Crystallography (2006). Vol. G, ch. 3.5, p. 141 International Union of Crystallography 2006 | home | resources | advanced ...

Introduction
Mallinson, P. R. and Brown, I. D.  International Tables for Crystallography (2006). Vol. G, Section 3.5.1, p. 141 [ doi:10.1107/97809553602060000737 ]
... real space at the point defined by the position vector r.] The distribution of electron density in a molecule or crystal ... that has been fitted with an appropriate model. References Bader, R. F. W. (1990). Atoms in molecules: a quantum theory. Oxford University Press. Coppens, P. (1997). X-ray charge densities and chemical bonding. ...

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