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) 2023 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) 2023 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 imageParallelohedra, old and new
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Copyright (c) 2023 International Union of Crystallographyurn:issn:2053-2733Senechal and Taylordoi:10.1107/S2053273323001444International Union of CrystallographyenNONCONVEX; PARALLELOHEDRA; ZONOHEDRAtext/htmlParallelohedra, old and newtextBorromean rings redux. A missing link found – a Borromean triplet of Borromean triplets
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A nine-component Borromean triplet of Borromean triplets is described.Copyright (c) 2023 International Union of Crystallographyurn:issn:2053-2733O'Keeffe and Treacydoi:10.1107/S2053273323001122International Union of CrystallographyA nine-component Borromean triplet of Borromean triplets is described.enBORROMEAN STRUCTURE; BORROMEAN TRIPLET OF BORROMEAN TRIPLETS; CATENANESA nine-component Borromean triplet of Borromean triplets is described.text/htmlBorromean rings redux. A missing link found – a Borromean triplet of Borromean tripletstextA fast two-stage algorithm for non-negative matrix factorization in smoothly varying data
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A fast two-stage algorithm developed for highly efficient and accurate non-negative matrix factorization in smoothly varying data, such as atomic pair distribution function data, is reported.Copyright (c) 2023 International Union of Crystallographyurn:issn:2053-2733Ran Gu et al.doi:10.1107/S2053273323000761International Union of CrystallographyA fast two-stage algorithm developed for highly efficient and accurate non-negative matrix factorization in smoothly varying data, such as atomic pair distribution function data, is reported.enNON-NEGATIVE MATRIX FACTORIZATION; SMOOTHLY VARYING DATA; PAIR DISTRIBUTION FUNCTION; INTERIOR POINT METHODA fast two-stage algorithm developed for highly efficient and accurate non-negative matrix factorization in smoothly varying data, such as atomic pair distribution function data, is reported.text/htmlA fast two-stage algorithm for non-negative matrix factorization in smoothly varying datatextCrystal diffraction prediction and partiality estimation using Gaussian basis functions
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Reflection position, size and shape prediction and partiality estimation of crystal diffraction by integrating using a Gaussian basis are described.Copyright (c) 2023 International Union of Crystallographyurn:issn:2053-2733Wolfgang Brehm et al.doi:10.1107/S2053273323000682International Union of CrystallographyReflection position, size and shape prediction and partiality estimation of crystal diffraction by integrating using a Gaussian basis are described.enPARTIALITY ESTIMATION; DIFFRACTION PREDICTION; MERGING; SERIAL SNAPSHOT CRYSTALLOGRAPHYReflection position, size and shape prediction and partiality estimation of crystal diffraction by integrating using a Gaussian basis are described.text/htmlCrystal diffraction prediction and partiality estimation using Gaussian basis functionstextThree-periodic nets, tilings and surfaces. A short review and new results
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After a brief review of tilings of 3-periodic nets, the use of essential rings is proposed to identify transitive tilings.Copyright (c) 2023 International Union of Crystallographyurn:issn:2053-2733Olaf Delgado-Friedrichs et al.doi:10.1107/S2053273323000414International Union of CrystallographyAfter a brief review of tilings of 3-periodic nets, the use of essential rings is proposed to identify transitive tilings.enTILINGS; NETS; 3-PERIODIC NETS; 3-PERIODIC TILINGS; ESSENTIAL RINGSAfter a brief review of tilings of 3-periodic nets, the use of essential rings is proposed to identify transitive tilings.text/htmlThree-periodic nets, tilings and surfaces. A short review and new resultstextA general force field by machine learning on experimental crystal structures. Calculations of intermolecular Gibbs energy with FlexCryst
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Machine learning was employed on the Cambridge Structural Database to derive a general force field for all observed atom–atom interactions. The force field parameters, i.e. interatomic potentials and `critical bond distances', are derived to calculate the intermolecular Gibbs energy, which is important for the prediction of crystal structures, solubility and other thermodynamic properties.Copyright (c) 2023 International Union of Crystallographyurn:issn:2053-2733Hofmann and Kuleshovadoi:10.1107/S2053273323000268International Union of CrystallographyMachine learning was employed on the Cambridge Structural Database to derive a general force field for all observed atom–atom interactions. The force field parameters, i.e. interatomic potentials and `critical bond distances', are derived to calculate the intermolecular Gibbs energy, which is important for the prediction of crystal structures, solubility and other thermodynamic properties.enMACHINE LEARNING; GIBBS ENERGY; CRYSTAL STRUCTURE ANALYSIS; FORCE FIELD; INTERMOLECULAR INTERACTIONSMachine learning was employed on the Cambridge Structural Database to derive a general force field for all observed atom–atom interactions. The force field parameters, i.e. interatomic potentials and `critical bond distances', are derived to calculate the intermolecular Gibbs energy, which is important for the prediction of crystal structures, solubility and other thermodynamic properties.text/htmlA general force field by machine learning on experimental crystal structures. Calculations of intermolecular Gibbs energy with FlexCrysttextDynamical theory of X-ray diffraction by crystals with different surface relief profiles
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A dynamical theory of X-ray diffraction is presented for a crystal with surface relief operated in a single-mode regime.Copyright (c) 2023 International Union of Crystallographyurn:issn:2053-2733Andrey V. Karpov et al.doi:10.1107/S2053273322012062International Union of CrystallographyA dynamical theory of X-ray diffraction is presented for a crystal with surface relief operated in a single-mode regime.enDYNAMICAL THEORY OF X-RAY DIFFRACTION; CRYSTAL SURFACE RELIEF; RECIPROCAL-SPACE MAPPING; ROCKING CURVES; RELIEF BAR RECONSTRUCTIONA dynamical theory of X-ray diffraction is presented for a crystal with surface relief operated in a single-mode regime.text/htmlDynamical theory of X-ray diffraction by crystals with different surface relief profilestextDynamic tilting in perovskites
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A new computational program to analyse and extract tilt data from molecular dynamics simulations of perovskites is presented and results compared with experimental data.Copyright (c) 2023 International Union of Crystallographyurn:issn:2053-2733Christopher M. Handley et al.doi:10.1107/S2053273322011949International Union of CrystallographyA new computational program to analyse and extract tilt data from molecular dynamics simulations of perovskites is presented and results compared with experimental data.enPEROVSKITES; TILT; DIFFRACTION; MOLECULAR DYNAMICS; SUPERLATTICEA new computational program to analyse and extract tilt data from molecular dynamics simulations of perovskites is presented and results compared with experimental data.text/htmlDynamic tilting in perovskitestextDynamical diffraction of high-energy electrons by light-atom structures: a multiple forward scattering interpretation
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The T-matrix is used to compute the scattering of fast electrons by a regular array of effective spherical potential wells. An assessment of the forward scattering approximation and a real-space multiple scattering interpretation are provided.Copyright (c) 2023 International Union of Crystallographyurn:issn:2053-2733Tarik R. Drevon et al.doi:10.1107/S2053273322011779International Union of CrystallographyThe T-matrix is used to compute the scattering of fast electrons by a regular array of effective spherical potential wells. An assessment of the forward scattering approximation and a real-space multiple scattering interpretation are provided.enHIGH-ENERGY ELECTRON DIFFRACTION; T-MATRIX; MULTIPLE SCATTERING; INDEPENDENT ATOM APPROXIMATIONThe T-matrix is used to compute the scattering of fast electrons by a regular array of effective spherical potential wells. An assessment of the forward scattering approximation and a real-space multiple scattering interpretation are provided.text/htmlDynamical diffraction of high-energy electrons by light-atom structures: a multiple forward scattering interpretationtext