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) 2024 International Union of CrystallographyInternational Union of CrystallographyInternational Union of Crystallographytexturn:issn:0108-7673text/htmlActa Crystallographica Section A Foundations and Advanceshttps://journals.iucr.orgActa 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.1daily2002-01-01T00:00+00:00Copyright (c) 2024 International Union of Crystallographymed@iucr.orgActa Crystallographica Section A Foundations and Advancesurn:issn:0108-7673Forthcoming article in Acta Crystallographica Section A Foundations and Advanceshttp://journals.iucr.org/logos/rss10a.gif
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Still imageN-representable one-electron reduced density matrix reconstruction with frozen core electrons
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An improved method of one-electron reduced density matrix reconstruction from structure factors and directional Compton profiles is tested on a urea crystal. Novel restrictions accounting for molecular symmetry and freezing of core electrons are introduced.entextYu and GilletInternational Union of CrystallographyAn improved method of one-electron reduced density matrix reconstruction from structure factors and directional Compton profiles is tested on a urea crystal. Novel restrictions accounting for molecular symmetry and freezing of core electrons are introduced.doi:10.1107/S2053273324001645QUANTUM CRYSTALLOGRAPHY; REDUCED DENSITY MATRIX; COMPTON SCATTERING; X-RAY DIFFRACTIONtext/htmlN-representable one-electron reduced density matrix reconstruction with frozen core electronsCopyright (c) 2024 International Union of Crystallographyurn:issn:2053-2733An improved method of one-electron reduced density matrix reconstruction from structure factors and directional Compton profiles is tested on a urea crystal. Novel restrictions accounting for molecular symmetry and freezing of core electrons are introduced.The single-atom R1: a new optimization method to solve crystal structures
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A new optimization method based on a new concept of single-atom R1 (sR1) for solving crystal structures is presented.entextZhang and DonahueInternational Union of CrystallographyA new optimization method based on a new concept of single-atom R1 (sR1) for solving crystal structures is presented.doi:10.1107/S2053273324001554STRUCTURE SOLUTION; GLOBAL MINIMIZATION; SINGLE-ATOM R1; MOLECULAR REPLACEMENTtext/htmlThe single-atom R1: a new optimization method to solve crystal structuresCopyright (c) 2024 International Union of Crystallographyurn:issn:2053-2733A new optimization method based on a new concept of single-atom R1 (sR1) for solving crystal structures is presented.A digital distance on the kisrhombille tiling
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The kisrhombille tiling is the dual of one of the eight semi-regular tilings and is built up by right-angled triangles in 12 orientations. In this paper, an appropriate coordinate system is presented and the digital distance is defined and computed by the number of steps of neighboring triangles, where two triangles are considered to be neighbors if they share at least one point on their border.entextFatma Kablan et al.International Union of CrystallographyThe kisrhombille tiling is the dual of one of the eight semi-regular tilings and is built up by right-angled triangles in 12 orientations. In this paper, an appropriate coordinate system is presented and the digital distance is defined and computed by the number of steps of neighboring triangles, where two triangles are considered to be neighbors if they share at least one point on their border.doi:10.1107/S2053273323010628HEXAGONAL GRID; DIGITAL GEOMETRY; DIGITAL DISTANCEtext/htmlA digital distance on the kisrhombille tilingCopyright (c) 2024 International Union of Crystallographyurn:issn:2053-2733The kisrhombille tiling is the dual of one of the eight semi-regular tilings and is built up by right-angled triangles in 12 orientations. In this paper, an appropriate coordinate system is presented and the digital distance is defined and computed by the number of steps of neighboring triangles, where two triangles are considered to be neighbors if they share at least one point on their border.