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Forthcoming article in Acta Crystallographica Section A Foundations and Advances



Acta Crystallographica Section A: Foundations and Advances covers theoretical and fundamental aspects of the structure of matter. The journal is the prime forum for research in diffraction physics and the theory of crystallographic structure determination



 



Plesiotwins versus diperiodic twins
The reticular conditions for the occurrence of plesiotwins and diperiodic twins are systematically analysed.



Spatio-temporal symmetry – crystallographic point groups with time translations and time inversion
Spatio-temporal crystallographic point groups with time translations and time inversion are derived and tabulated.



A method to estimate statistical errors of properties derived from charge density modeling
Errors on molecular properties including topology of electron density and electrostatics are estimated from a sample of deviating models generated using the variance-covariance matrix issued at the end of the charge density refinement.









Surface embeddings of the Klein and the Möbius–Kantor graphs
Using a simple invariant representation scheme for graphs, a number of reticular networks are identified as surface embeddings of the famous Klein and Möbius–Kantor graphs on periodic surfaces.



Partially coherent ptychography by gradient decomposition of the probe
Partially coherent effects in ptychography are addressed by using a simple and efficient model with only one coherent probe, its gradient and the variance of a convolution kernel.



Dependence of X-ray plane-wave rocking curves on the deviation from exact Bragg orientation in and perpendicular to the diffraction plane for the asymmetrical Laue case
The dependence of X-ray rocking curves on the deviation angle from the exact Bragg orientation in the diffraction plane and in the direction perpendicular to the diffraction plane is investigated for the asymmetrical Laue case.






The fundamentals of crystal orientation
New parametric equations are developed for crystal orientation, the solutions of which are free of constraints or approximations and are well suited for determination of crystal orientation with high accuracy and precision. These equations are validated and checked for orienting of single crystals with high precision and accuracy.