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) 2019 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) 2019 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 imageResolving 500 nm axial separation by multi-slice X-ray ptychography
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Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Xiaojing Huang et al.doi:10.1107/S2053273318017229International Union of CrystallographyenX-RAY PTYCHOGRAPHY; MULTISLICE APPROACH; NANO STRUCTUREtext/htmlResolving 500 nm axial separation by multi-slice X-ray ptychographytextModel-independent extraction of the shapes and Fourier transforms from patterns of partially overlapped peaks with extended tails
http://journals.iucr.org/a/services/forthcoming.html#sc5121
A new method of extracting the individual shapes of overlapping powder peaks with Lorenztian (or other long-range) tails is presented. This allows computation of microstructure directly in Fourier space, without the infamous `hook' problem at low frequency.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Mendenhall and Clinedoi:10.1107/S2053273318016935International Union of CrystallographyA new method of extracting the individual shapes of overlapping powder peaks with Lorenztian (or other long-range) tails is presented. This allows computation of microstructure directly in Fourier space, without the infamous `hook' problem at low frequency.enFOURIER TRANSFORM; MICROSTRUCTURE; HOOK EFFECT; POWDER DIFFRACTIONA new method of extracting the individual shapes of overlapping powder peaks with Lorenztian (or other long-range) tails is presented. This allows computation of microstructure directly in Fourier space, without the infamous `hook' problem at low frequency.text/htmlModel-independent extraction of the shapes and Fourier transforms from patterns of partially overlapped peaks with extended tailstextTed Janssen and aperiodic crystals
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A review of Ted Janssen's contributions to the field of aperiodic crystals.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Marc de Boissieudoi:10.1107/S2053273318016765International Union of CrystallographyA review of Ted Janssen's contributions to the field of aperiodic crystals.enAPERIODIC CRYSTALS; SUPERSPACE CRYSTALLOGRAPHY; LATTICE DYNAMICS; PHASONSA review of Ted Janssen's contributions to the field of aperiodic crystals.text/htmlTed Janssen and aperiodic crystalstextUpdating direct methods
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Direct methods techniques are revisited and new mathematical approaches are described.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Carmelo Giacovazzodoi:10.1107/S2053273318016443International Union of CrystallographyDirect methods techniques are revisited and new mathematical approaches are described.enPHASING; DIRECT METHODS; JOINT PROBABILITY DISTRIBUTIONS; AB INITIO TECHNIQUES; PRIOR INFORMATIONDirect methods techniques are revisited and new mathematical approaches are described.text/htmlUpdating direct methodstextMonoclinic sphere packings. III. Trivariant lattice complexes of P2/c and P21/c
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All homogeneous sphere packings were derived that refer to the trivariant lattice complexes of monoclinic space groups of types P2/c and P21/c.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Heidrun Sowadoi:10.1107/S2053273318015814International Union of CrystallographyAll homogeneous sphere packings were derived that refer to the trivariant lattice complexes of monoclinic space groups of types P2/c and P21/c.enSPHERE PACKINGS; MONOCLINIC CRYSTAL SYSTEM; TRIVARIANT LATTICE COMPLEXESAll homogeneous sphere packings were derived that refer to the trivariant lattice complexes of monoclinic space groups of types P2/c and P21/c.text/htmlMonoclinic sphere packings. III. Trivariant lattice complexes of P2/c and P21/ctextAnomalous small viral shells and simplest polyhedra with icosahedral symmetry: the rhombic triacontahedron case
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The symmetry of the capsomers forming a viral shell determines the polyhedron underlying the shell structure. If the capsid is self-assembled from dimers, this is the rhombic triacontahedron with 30 equivalent rhombic faces.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Vladimir V. Pimonov et al.doi:10.1107/S2053273318015656International Union of CrystallographyThe symmetry of the capsomers forming a viral shell determines the polyhedron underlying the shell structure. If the capsid is self-assembled from dimers, this is the rhombic triacontahedron with 30 equivalent rhombic faces.enCAPSID STRUCTURES; CASPAR AND KLUG MODEL; SPHERICAL LATTICE; ICOSAHEDRAL SYMMETRYThe symmetry of the capsomers forming a viral shell determines the polyhedron underlying the shell structure. If the capsid is self-assembled from dimers, this is the rhombic triacontahedron with 30 equivalent rhombic faces.text/htmlAnomalous small viral shells and simplest polyhedra with icosahedral symmetry: the rhombic triacontahedron casetextUltrafast calculation of diffuse scattering from atomistic models
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A new approach is presented for ultrafast calculation of atomistic diffuse-scattering patterns. It is shown that the fast Fourier transform can be used to perform such calculations rapidly, and a fast method based on sampling theory can be used to reduce high-frequency noise in the calculations.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Joseph A. M. Paddisondoi:10.1107/S2053273318015632International Union of CrystallographyA new approach is presented for ultrafast calculation of atomistic diffuse-scattering patterns. It is shown that the fast Fourier transform can be used to perform such calculations rapidly, and a fast method based on sampling theory can be used to reduce high-frequency noise in the calculations.enDIFFUSE SCATTERING; DISORDER; MONTE CARLO SIMULATIONA new approach is presented for ultrafast calculation of atomistic diffuse-scattering patterns. It is shown that the fast Fourier transform can be used to perform such calculations rapidly, and a fast method based on sampling theory can be used to reduce high-frequency noise in the calculations.text/htmlUltrafast calculation of diffuse scattering from atomistic modelstextRotational switches in the two-dimensional fullerene quasicrystal
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Local potential differences between the 36 and 32.4.3.4 vertex configurations are identified within a two-dimensional dodecagonal fullerene monolayer. In a local area of the 8/3 approximant, rotational switching fullerenes on 36 vertex sites are revealed by scanning tunneling microscopy.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Paßens and Karthäuserdoi:10.1107/S2053273318015681International Union of CrystallographyLocal potential differences between the 36 and 32.4.3.4 vertex configurations are identified within a two-dimensional dodecagonal fullerene monolayer. In a local area of the 8/3 approximant, rotational switching fullerenes on 36 vertex sites are revealed by scanning tunneling microscopy.enROTATIONAL SWITCHES; FULLERENES; INTERFACIAL INTERACTIONS; GEOMETRIC FRUSTRATION; DODECAGONAL QUASICRYSTALS; SQUARE-TRIANGLE TILING; SCANNING TUNNELING MICROSCOPYLocal potential differences between the 36 and 32.4.3.4 vertex configurations are identified within a two-dimensional dodecagonal fullerene monolayer. In a local area of the 8/3 approximant, rotational switching fullerenes on 36 vertex sites are revealed by scanning tunneling microscopy.text/htmlRotational switches in the two-dimensional fullerene quasicrystaltextHyperuniformity and anti-hyperuniformity in one-dimensional substitution tilings
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This work examines the long-wavelength scaling properties of self-similar substitution tilings, placing them in their hyperuniformity classes. Quasiperiodic, non-PV (Pisot–Vijayaraghavan number) and limit-periodic examples are analyzed. Novel behavior is demonstrated for certain limit-periodic cases.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Erdal C. Oğuz et al.doi:10.1107/S2053273318015528International Union of CrystallographyThis work examines the long-wavelength scaling properties of self-similar substitution tilings, placing them in their hyperuniformity classes. Quasiperiodic, non-PV (Pisot–Vijayaraghavan number) and limit-periodic examples are analyzed. Novel behavior is demonstrated for certain limit-periodic cases.enSUBSTITUTION TILING; HYPERUNIFORMITY; DIFFRACTION; LIMIT-PERIODIC TILINGS; NON-PISOT TILINGS; QUASIPERIODIC TILINGSThis work examines the long-wavelength scaling properties of self-similar substitution tilings, placing them in their hyperuniformity classes. Quasiperiodic, non-PV (Pisot–Vijayaraghavan number) and limit-periodic examples are analyzed. Novel behavior is demonstrated for certain limit-periodic cases.text/htmlHyperuniformity and anti-hyperuniformity in one-dimensional substitution tilingstextSelling reduction versus Niggli reduction for crystallographic lattices
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The unit-cell reduction described by Selling and used by Delone (Delaunay) is explained in a simple form.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Lawrence C. Andrews et al.doi:10.1107/S2053273318015413International Union of CrystallographyThe unit-cell reduction described by Selling and used by Delone (Delaunay) is explained in a simple form.enUNIT-CELL REDUCTION; DELAUNAY; DELONE; NIGGLI; SELLINGThe unit-cell reduction described by Selling and used by Delone (Delaunay) is explained in a simple form.text/htmlSelling reduction versus Niggli reduction for crystallographic latticestextA coloring-book approach to finding coordination sequences
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This article presents a simple method for finding formulas for coordination sequences, based on coloring the underlying graph according to certain rules. It is illustrated by applying it to several uniform tilings and their duals.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Goodman-Strauss and Sloanedoi:10.1107/S2053273318014481International Union of CrystallographyThis article presents a simple method for finding formulas for coordination sequences, based on coloring the underlying graph according to certain rules. It is illustrated by applying it to several uniform tilings and their duals.enCOORDINATION SEQUENCES; UNIFORM TILING; DUAL TILING; CAIRO TILING; TETRAVALENT VERTICES; TRIVALENT VERTICESThis article presents a simple method for finding formulas for coordination sequences, based on coloring the underlying graph according to certain rules. It is illustrated by applying it to several uniform tilings and their duals.text/htmlA coloring-book approach to finding coordination sequencestextNonlinear optical organic–inorganic crystals: synthesis, structural analysis and verification of harmonic generation in tri-(o-chloroanilinium nitrate)
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This work addresses the structure–property relationship of an interesting organic–inorganic material. The structural investigation is coupled with Hirshfeld surface analysis to examine the nonlinear optical properties.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Hamza Athmani et al.doi:10.1107/S2053273318014122International Union of CrystallographyThis work addresses the structure–property relationship of an interesting organic–inorganic material. The structural investigation is coupled with Hirshfeld surface analysis to examine the nonlinear optical properties.enSTRUCTURAL ANALYSIS; INTERMOLECULAR INTERACTIONS; HIRSHFELD SURFACE ANALYSIS; NONLINEAR OPTICAL PROPERTIESThis work addresses the structure–property relationship of an interesting organic–inorganic material. The structural investigation is coupled with Hirshfeld surface analysis to examine the nonlinear optical properties.text/htmlNonlinear optical organic–inorganic crystals: synthesis, structural analysis and verification of harmonic generation in tri-(o-chloroanilinium nitrate)textDetermination of stacking ordering in disordered close-packed structures from pairwise correlation functions
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It is shown how to reconstruct the stacking sequence from the pairwise correlation functions between layers in close-packed structures using a simulated annealing procedure. The robustness of the procedure is tested with synthetic data, followed by an experimental example.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Pablo Serrano-Alfaro et al.doi:10.1107/S2053273318014080International Union of CrystallographyIt is shown how to reconstruct the stacking sequence from the pairwise correlation functions between layers in close-packed structures using a simulated annealing procedure. The robustness of the procedure is tested with synthetic data, followed by an experimental example.enCLOSE-PACKED STRUCTURES; DISORDER; CORRELATION FUNCTIONSIt is shown how to reconstruct the stacking sequence from the pairwise correlation functions between layers in close-packed structures using a simulated annealing procedure. The robustness of the procedure is tested with synthetic data, followed by an experimental example.text/htmlDetermination of stacking ordering in disordered close-packed structures from pairwise correlation functionstextReducing dynamical electron scattering reveals hydrogen atoms
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Experimental and computational reduction of dynamical electron scattering allows for visualizing of individual hydrogen atoms.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Max T. B. Clabbers et al.doi:10.1107/S2053273318013918International Union of CrystallographyExperimental and computational reduction of dynamical electron scattering allows for visualizing of individual hydrogen atoms.enDYNAMICAL SCATTERING; ELECTRON DIFFRACTION; HYDROGEN ATOMS; NANOCRYSTALS; HYBRID PIXEL DETECTORExperimental and computational reduction of dynamical electron scattering allows for visualizing of individual hydrogen atoms.text/htmlReducing dynamical electron scattering reveals hydrogen atomstextk-Isocoronal tilings
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This article presents a method to determine planar edge-to-edge k-isocoronal tilings – tilings whose vertex coronae form k orbits or k transitivity classes under the action of the symmetry group.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Taganap and De Las Peñasdoi:10.1107/S2053273318013992International Union of CrystallographyThis article presents a method to determine planar edge-to-edge k-isocoronal tilings – tilings whose vertex coronae form k orbits or k transitivity classes under the action of the symmetry group.enK-ISOCORONAL TILINGS; VERTEX-K-TRANSITIVE TILINGS; K-UNIFORM TILINGS; ISOCORONAL TILINGS; UNIFORM TILINGSThis article presents a method to determine planar edge-to-edge k-isocoronal tilings – tilings whose vertex coronae form k orbits or k transitivity classes under the action of the symmetry group.text/htmlk-Isocoronal tilingstextModeling of energy-dispersive X-ray diffraction for high-symmetry crystal orientation
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This article describes the modeling of energy-dispersive X-ray diffraction for high-symmetry crystal orientation. The work gives exact equations for determining the orientation. The results are discussed in terms of basic crystallography, formula applications without limitations, software for exact solutions and equipment.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Dragoi and Dragoidoi:10.1107/S2053273318013864International Union of CrystallographyThis article describes the modeling of energy-dispersive X-ray diffraction for high-symmetry crystal orientation. The work gives exact equations for determining the orientation. The results are discussed in terms of basic crystallography, formula applications without limitations, software for exact solutions and equipment.enEDXRD METHOD; EXTENDED STEREOGRAPHIC PROJECTION; EQUATION OF ORIENTATION; GENERALIZED REDUCED GRADIENT METHOD; EVOLVING XRD METHODSThis article describes the modeling of energy-dispersive X-ray diffraction for high-symmetry crystal orientation. The work gives exact equations for determining the orientation. The results are discussed in terms of basic crystallography, formula applications without limitations, software for exact solutions and equipment.text/htmlModeling of energy-dispersive X-ray diffraction for high-symmetry crystal orientationtextAspherical scattering factors for SHELXL – model, implementation and application
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A new aspherical scattering factor formalism was implemented in SHELXL. It relies on Gaussian functions and can optionally complement the independent atom model to take into account the deformation of electron-density distribution due to chemical bonding and lone pairs. The automated atom-type assignment was derived from the invariom formalism.Copyright (c) 2018 International Union of Crystallographyurn:issn:2053-2733Jens Lübben et al.doi:10.1107/S2053273318013840International Union of CrystallographyA new aspherical scattering factor formalism was implemented in SHELXL. It relies on Gaussian functions and can optionally complement the independent atom model to take into account the deformation of electron-density distribution due to chemical bonding and lone pairs. The automated atom-type assignment was derived from the invariom formalism.enSHELXL; INVARIOMS; ASPHERICAL SCATTERING FACTORS; QUANTUM CRYSTALLOGRAPHYA new aspherical scattering factor formalism was implemented in SHELXL. It relies on Gaussian functions and can optionally complement the independent atom model to take into account the deformation of electron-density distribution due to chemical bonding and lone pairs. The automated atom-type assignment was derived from the invariom formalism.text/htmlAspherical scattering factors for SHELXL – model, implementation and applicationtext