Acta Crystallographica Section A
Acta Crystallographica
Section A
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Acta Cryst A.
(2012).
A
68
,
s55
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Charge density analysis of macromolecules: case studies of small protein and DNA fragment
M. Kubicki
,
M. Jaskólski
and
S. Krzywda
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Acta Cryst.
(2012).
A
68
,
715-728
https://doi.org/10.1107/S0108767312034010
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A critical analysis of dipole-moment calculations as obtained from experimental and theoretical structure factors
A. Poulain-Paul
,
A. Nassour
,
C. Jelsch
,
B. Guillot
,
M. Kubicki
and
C. Lecomte
Three charge-density models were tested against theoretical and experimental X-ray diffraction data and the resulting molecular dipole moments are compared.
Keywords:
electron-density modelling
;
high-resolution X-ray diffraction
;
charge-density analysis
;
molecular crystals
;
dipole moment
.
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