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 ]
Density functional theory of electronic structure. J. Phys. Chem. 100, 12974–12980. Google Scholar
Koritsanszky, T., Richter, T., Macchi, P., Volkov, A., Gatti, C., Howard, S.,
Mallinson,
P.
R., Farrugia, L., Su, Z ...
Specification of local axes at each atom
Mallinson, P. R. and
Brown, I. D.,
International Tables for Crystallography
(2006).
Vol. G,
Section 3.5.3.1,
pp. 141-142
[ doi:10.1107/97809553602060000737 ]
Example 3.5.3.1. Definition of the local Cartesian axis system for the atoms in a proton sponge complex.
References
Mallinson,
P.
R., Wozniak, K., Smith, G. T. & McCormack, K. L. (1997). A charge ...
[
more
results from section 3.5.3 in volume G]
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,
pp. 143-143
[ doi:10.1107/97809553602060000737 ]
tool box for manipulating CIFs. J. Appl. Cryst. 29, 598–603. Google Scholar
Koritsanszky, T., Richter, T., Macchi, P., Volkov, A., Gatti, C., Howard, S.,
Mallinson,
P.
R., Farrugia, L., Su, Z. & Hansen, N. K ...
Dictionary design considerations
Mallinson, P. R. and
Brown, I. D.,
International Tables for Crystallography
(2006).
Vol. G,
Section 3.5.2,
pp. 141-141
[ doi:10.1107/97809553602060000737 ]
Introduction
Mallinson, P. R. and
Brown, I. D.,
International Tables for Crystallography
(2006).
Vol. G,
Section 3.5.1,
pp. 141-141
[ doi:10.1107/97809553602060000737 ]
