Forthcoming article in Acta Crystallographica Section A Foundations and Advances
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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 by diffraction methods using X-rays, neutrons and electrons. The structures include periodic and aperiodic crystals, and non-periodic disordered materials, and the corresponding Bragg, satellite and diffuse scattering, thermal motion and symmetry aspects. Spatial resolutions range from the subatomic domain in charge-density studies to nanodimensional imperfections such as dislocations and twin walls. The chemistry encompasses metals, alloys, and inorganic, organic and biological materials. Structure prediction and properties such as the theory of phase transformations are also covered.en-gbCopyright (c) 2018 International Union of CrystallographyInternational Union of CrystallographyInternational Union of Crystallographyhttps://journals.iucr.orgurn:issn:0108-7673Acta 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 by diffraction methods using X-rays, neutrons and electrons. The structures include periodic and aperiodic crystals, and non-periodic disordered materials, and the corresponding Bragg, satellite and diffuse scattering, thermal motion and symmetry aspects. Spatial resolutions range from the subatomic domain in charge-density studies to nanodimensional imperfections such as dislocations and twin walls. The chemistry encompasses metals, alloys, and inorganic, organic and biological materials. Structure prediction and properties such as the theory of phase transformations are also covered.text/htmlActa Crystallographica Section A Foundations and Advancestextdaily12002-01-01T00:00+00:00med@iucr.orgActa Crystallographica Section A Foundations and AdvancesCopyright (c) 2018 International Union of Crystallographyurn:issn:0108-7673Forthcoming article in Acta Crystallographica Section A Foundations and Advanceshttp://journals.iucr.org/logos/rss10a.gif
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Still imagePlesiotwins versus diperiodic twins
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The reticular conditions for the occurrence of plesiotwins and diperiodic twins are systematically analysed.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Massimo Nespolodoi:10.1107/S2053273318005351International Union of CrystallographyThe reticular conditions for the occurrence of plesiotwins and diperiodic twins are systematically analysed.enTWINNING; HEMITROPY; PLESIOTWINS; DIPERIOC TWINS; COINCIDENCE SITE LATTICEThe reticular conditions for the occurrence of plesiotwins and diperiodic twins are systematically analysed.text/htmlPlesiotwins versus diperiodic twinstextSpatio-temporal symmetry – crystallographic point groups with time translations and time inversion
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Spatio-temporal crystallographic point groups with time translations and time inversion are derived and tabulated.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Vincent V. Liu et al.doi:10.1107/S2053273318004667International Union of CrystallographySpatio-temporal crystallographic point groups with time translations and time inversion are derived and tabulated.enSPATIO-TEMPORAL SYMMETRY; TIME TRANSLATIONS; TIME INVERSION; POINT GROUPSSpatio-temporal crystallographic point groups with time translations and time inversion are derived and tabulated.text/htmlSpatio-temporal symmetry – crystallographic point groups with time translations and time inversiontextA method to estimate statistical errors of properties derived from charge density modeling
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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.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Bertrand Fournier et al.doi:10.1107/S2053273318004308International Union of CrystallographyErrors 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.enMONTE CARLO; ELECTRON DENSITY; UNCERTAINTY; TOPOLOGY; INTERMOLECULAR INTERACTIONSErrors 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.text/htmlA method to estimate statistical errors of properties derived from charge density modelingtextComments on `A new theory for X-ray diffraction'
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Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Fraser and Warkdoi:10.1107/S2053273318003959International Union of CrystallographyenDIFFRACTION; FUNDAMENTAL; SIZE; SCHERRERtext/htmlComments on `A new theory for X-ray diffraction'textAFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystals
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Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733David Hicks et al.doi:10.1107/S2053273318003066International Union of CrystallographyenCRYSTAL STRUCTURE ANALYSIS; AUTOMATION; MATERIALS GENOMICS; AFLOW-SYMtext/htmlAFLOW-SYM: platform for the complete, automatic and self-consistent symmetry analysis of crystalstextSurface embeddings of the Klein and the Möbius–Kantor graphs
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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.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Martin Cramer Pedersen et al.doi:10.1107/S2053273318002036International Union of CrystallographyUsing 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.enPERIODIC NETS; KLEIN GRAPH; MOBIUS-KANTOR GRAPHUsing 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.text/htmlSurface embeddings of the Klein and the Möbius–Kantor graphstextPartially coherent ptychography by gradient decomposition of the probe
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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.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Huibin Chang et al.doi:10.1107/S2053273318001924International Union of CrystallographyPartially 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.enPTYCHOGRAPHY; PARTIAL COHERENCE; PHASE RETRIEVAL; WAVEFRONT METROLOGYPartially 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.text/htmlPartially coherent ptychography by gradient decomposition of the probetextDependence 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
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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.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Minas K. Balyandoi:10.1107/S205327331800181XInternational Union of CrystallographyThe 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.enX-RAY ROCKING CURVES; DYNAMICAL DIFFRACTION; LAUE DIFFRACTION; DEVIATION ANGLEThe 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.text/htmlDependence 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 casetextShattered Symmetry. Group Theory From the Eightfold Way to the Periodic Table. By Pieter Thyssen and Arnout Ceulemans. Oxford University Press, 2017. Pp. 528. Price GBP 52.00 (hardback). ISBN 9780190611392.
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Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Xavier Assfelddoi:10.1107/S2053273318000141International Union of CrystallographyenBOOK REVIEW; GROUP THEORY; LIE GROUPStext/htmlShattered Symmetry. Group Theory From the Eightfold Way to the Periodic Table. By Pieter Thyssen and Arnout Ceulemans. Oxford University Press, 2017. Pp. 528. Price GBP 52.00 (hardback). ISBN 9780190611392.textThe fundamentals of crystal orientation
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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.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Danut Dragoidoi:10.1107/S2053273317017594International Union of CrystallographyNew 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.enEXACT SOLUTION FOR CRYSTAL ORIENTATION; PARAMETRIC CRYSTAL ORIENTATION; STEREOGRAPHIC PROJECTION; EXTENDED STEREOGRAPHIC PROJECTION; LINKED SPHERICAL TRIANGLESNew 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.text/htmlThe fundamentals of crystal orientationtext