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) 2020 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) 2020 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 imageInferring the one-electron reduced density matrix of molecular crystals from experimental data sets through semidefinite programming
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In the inference process of finding the one-electron reduced density matrix (1-RDM) of a molecular crystal from diffraction and Compton diffusion scattering data, semidefinite programming can take into account the N-representability conditions on the 1-RDM.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733De Bruyne and Gilletdoi:10.1107/S2053273319015870International Union of CrystallographyIn the inference process of finding the one-electron reduced density matrix (1-RDM) of a molecular crystal from diffraction and Compton diffusion scattering data, semidefinite programming can take into account the N-representability conditions on the 1-RDM.enONE-ELECTRON REDUCED DENSITY MATRIX; X-RAY DIFFRACTION; COMPTON DIFFUSION; SEMIDEFINITE PROGRAMMINGIn the inference process of finding the one-electron reduced density matrix (1-RDM) of a molecular crystal from diffraction and Compton diffusion scattering data, semidefinite programming can take into account the N-representability conditions on the 1-RDM.text/htmlInferring the one-electron reduced density matrix of molecular crystals from experimental data sets through semidefinite programmingtextOn the real combinations of cubes and octahedra
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All the real combinations of cubes and octahedra (77657 in total) are enumerated and characterized by facet symbols and symmetry point groups with the most symmetrical forms (163 in total) being suggested as the most probable ones for the natural diamond crystals.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Yury L. Voytekhovsky et al.doi:10.1107/S2053273319015821International Union of CrystallographyAll the real combinations of cubes and octahedra (77657 in total) are enumerated and characterized by facet symbols and symmetry point groups with the most symmetrical forms (163 in total) being suggested as the most probable ones for the natural diamond crystals.enCUBE; OCTAHEDRON; COMBINATION; SYMMETRY POINT GROUP; AUTOMORPHISM GROUP ORDER; DIAMOND CRYSTAL.; CUBE; OCTAHEDRON; COMBINATION; SYMMETRY POINT GROUP; DIAMOND CRYSTALAll the real combinations of cubes and octahedra (77657 in total) are enumerated and characterized by facet symbols and symmetry point groups with the most symmetrical forms (163 in total) being suggested as the most probable ones for the natural diamond crystals.text/htmlOn the real combinations of cubes and octahedratextRefinement of organic crystal structures with multipolar electron scattering factors
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Precomputed multipolar electron scattering factors are employed for electron crystallography. Because this takes into account the fact that atoms are partially charged and aspherical, model fitting statistics and atomic thermal parameters are visibly improved.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Barbara Gruza et al.doi:10.1107/S2053273319015304International Union of CrystallographyPrecomputed multipolar electron scattering factors are employed for electron crystallography. Because this takes into account the fact that atoms are partially charged and aspherical, model fitting statistics and atomic thermal parameters are visibly improved.enELECTRON CRYSTALLOGRAPHY; ELECTRON MICROSCOPY; ELECTRON DIFFRACTION; ASPHERICAL SCATTERING FACTORS; STRUCTURE REFINEMENT; TRANSFERABLE ASPHERICAL ATOM MODEL (TAAM); QUANTUM CRYSTALLOGRAPHY; MICRO-ELECTRON DIFFRACTION; CRYO-ELECTRON MICROSCOPYPrecomputed multipolar electron scattering factors are employed for electron crystallography. Because this takes into account the fact that atoms are partially charged and aspherical, model fitting statistics and atomic thermal parameters are visibly improved.text/htmlRefinement of organic crystal structures with multipolar electron scattering factorstextMathematical aspects of molecular replacement. V. Isolating feasible regions in motion spaces
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Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Bernard Shiffman et al.doi:10.1107/S2053273319014797International Union of CrystallographyenMOLECULAR REPLACEMENT; CRYSTALLOGRAPHIC SYMMETRY; COSET SPACE; CRYSTAL TOPOLOGY; MINKOWSKI SUMtext/htmlMathematical aspects of molecular replacement. V. Isolating feasible regions in motion spacestextA real-space approach to the analysis of stacking faults in close-packed metals: G(r) modelling and Q-space feedback
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A comprehensive direct-space analysis of structural disorder in close-packed metals by simulation of the pair distribution function pattern is described and tested in the case of bulk or nanosized particles.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Alessandro Longo et al.doi:10.1107/S2053273319014578International Union of CrystallographyA comprehensive direct-space analysis of structural disorder in close-packed metals by simulation of the pair distribution function pattern is described and tested in the case of bulk or nanosized particles.enSTACKING FAULTS; PAIR DISTRIBUTION FUNCTION; DEBYE FUNCTION ANALYSIS; CLOSE-PACKED METALS; COBALTA comprehensive direct-space analysis of structural disorder in close-packed metals by simulation of the pair distribution function pattern is described and tested in the case of bulk or nanosized particles.text/htmlA real-space approach to the analysis of stacking faults in close-packed metals: G(r) modelling and Q-space feedbacktextConverting three-space matrices to equivalent six-space matrices for Delone scalars in S6
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Given a matrix for transforming vectors in the three-space of unit-cell edge vectors, the corresponding matrix to transform vectors in the six-space of Delone scalars is derived.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Lawrence C. Andrews et al.doi:10.1107/S2053273319014542International Union of CrystallographyGiven a matrix for transforming vectors in the three-space of unit-cell edge vectors, the corresponding matrix to transform vectors in the six-space of Delone scalars is derived.enDELAUNAY; DELONE; CENTERING TRANSFORMATIONS; CENTERED LATTICES; REDUCED CELLS; LATTICE CENTERING; NIGGLI; SELLING; MATRIX TRANSFORMATIONSGiven a matrix for transforming vectors in the three-space of unit-cell edge vectors, the corresponding matrix to transform vectors in the six-space of Delone scalars is derived.text/htmlConverting three-space matrices to equivalent six-space matrices for Delone scalars in S6textMonte Carlo simulation of coherently scattered photons based on the inverse-sampling technique
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A novel Rayleigh scattering model using anomalous scattering factors based on the inverse-sampling technique was implemented in a general-purpose Monte Carlo radiation transport code. The updated Monte Carlo model provides a more accurate representation of Rayleigh scattering with improved computational efficiency.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Wazir Muhammad et al.doi:10.1107/S2053273319014530International Union of CrystallographyA novel Rayleigh scattering model using anomalous scattering factors based on the inverse-sampling technique was implemented in a general-purpose Monte Carlo radiation transport code. The updated Monte Carlo model provides a more accurate representation of Rayleigh scattering with improved computational efficiency.enRAYLEIGH SCATTERING; MONTE CARLO SIMULATION; ATOMIC FORM FACTORS; ANOMALOUS SCATTERING FACTORS; TOTAL CROSS SECTIONS; DIFFERENTIAL CROSS SECTIONSA novel Rayleigh scattering model using anomalous scattering factors based on the inverse-sampling technique was implemented in a general-purpose Monte Carlo radiation transport code. The updated Monte Carlo model provides a more accurate representation of Rayleigh scattering with improved computational efficiency.text/htmlMonte Carlo simulation of coherently scattered photons based on the inverse-sampling techniquetextX-ray diffraction from strongly bent crystals and spectroscopy of X-ray free-electron laser pulses
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A strongly bent crystal diffracts kinematically when the bending radius is small compared with the critical radius given by the ratio of the extinction length to the Darwin width of the reflection. Under these conditions, the spectral resolution of the X-ray free-electron laser pulse is limited by the crystal thickness and can be better than under dynamical diffraction conditions.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Vladimir M. Kaganer et al.doi:10.1107/S2053273319014347International Union of CrystallographyA strongly bent crystal diffracts kinematically when the bending radius is small compared with the critical radius given by the ratio of the extinction length to the Darwin width of the reflection. Under these conditions, the spectral resolution of the X-ray free-electron laser pulse is limited by the crystal thickness and can be better than under dynamical diffraction conditions.enX-RAY FREE-ELECTRON LASERS; X-RAY SPECTROSCOPY; BENT CRYSTALS; DIAMOND CRYSTAL OPTICS; FEMTOSECOND X-RAY DIFFRACTION; DYNAMICAL DIFFRACTIONA strongly bent crystal diffracts kinematically when the bending radius is small compared with the critical radius given by the ratio of the extinction length to the Darwin width of the reflection. Under these conditions, the spectral resolution of the X-ray free-electron laser pulse is limited by the crystal thickness and can be better than under dynamical diffraction conditions.text/htmlX-ray diffraction from strongly bent crystals and spectroscopy of X-ray free-electron laser pulsestextDynamical effects in the integrated X-ray scattering intensity from imperfect crystals in Bragg diffraction geometry. I. Semi-dynamical model
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The sensitivity of the integrated X-ray diffraction intensity to different Coulomb-type defects in real crystals is the subject of theoretical research in the case of Bragg diffraction geometry. The diffraction parameters characterizing defects in the test sample of silicon are determined using the proposed approximate formulas.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733V. B. Molodkin et al.doi:10.1107/S2053273319014281International Union of CrystallographyThe sensitivity of the integrated X-ray diffraction intensity to different Coulomb-type defects in real crystals is the subject of theoretical research in the case of Bragg diffraction geometry. The diffraction parameters characterizing defects in the test sample of silicon are determined using the proposed approximate formulas.enDYNAMICAL X-RAY DIFFRACTION THEORY; DIFFUSE SCATTERING; BRAGG DIFFRACTION GEOMETRY; COULOMB-TYPE DEFECTS; BORRMANN EFFECT; EXTINCTIONThe sensitivity of the integrated X-ray diffraction intensity to different Coulomb-type defects in real crystals is the subject of theoretical research in the case of Bragg diffraction geometry. The diffraction parameters characterizing defects in the test sample of silicon are determined using the proposed approximate formulas.text/htmlDynamical effects in the integrated X-ray scattering intensity from imperfect crystals in Bragg diffraction geometry. I. Semi-dynamical modeltextA combined model of electron density and lattice dynamics refined against elastic diffraction data. Thermodynamic properties of crystalline l-alanine
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A combined refinement of a lattice-dynamics and electron-density model is introduced.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Ioana Sovago et al.doi:10.1107/S205327331901355XInternational Union of CrystallographyA combined refinement of a lattice-dynamics and electron-density model is introduced.enTHERMAL MOTION; CHARGE DENSITY; THERMODYNAMICS; MODELINGA combined refinement of a lattice-dynamics and electron-density model is introduced.text/htmlA combined model of electron density and lattice dynamics refined against elastic diffraction data. Thermodynamic properties of crystalline l-alaninetextCluster-mining: an approach for determining core structures of metallic nanoparticles from atomic pair distribution function data
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A novel approach for finding and evaluating structural models of small metallic nanoparticles is presented.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Banerjee et al.doi:10.1107/S2053273319013214International Union of CrystallographyA novel approach for finding and evaluating structural models of small metallic nanoparticles is presented.enSTRUCTURAL MODELS; NANOPARTICLES; CLUSTERS; PAIR DISTRIBUTION FUNCTIONS; DATA MINING; SCREENINGA novel approach for finding and evaluating structural models of small metallic nanoparticles is presented.text/htmlCluster-mining: an approach for determining core structures of metallic nanoparticles from atomic pair distribution function datatextNormally supportive sublattices of crystallographic space groups
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Subgroups of 3D crystallographic space groups that are also normal subgroups of 3D space groups have long been of interest. For each arithmetic crystal class of 3D space groups, the sublattices capable of supporting such subgroups are tabulated.Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Miles A. Clemens et al.doi:10.1107/S205327331901218XInternational Union of CrystallographySubgroups of 3D crystallographic space groups that are also normal subgroups of 3D space groups have long been of interest. For each arithmetic crystal class of 3D space groups, the sublattices capable of supporting such subgroups are tabulated.enSPACE-GROUP SYMMETRY; NORMAL SUBGROUPS; CRYSTALLOGRAPHIC SUBLATTICESSubgroups of 3D crystallographic space groups that are also normal subgroups of 3D space groups have long been of interest. For each arithmetic crystal class of 3D space groups, the sublattices capable of supporting such subgroups are tabulated.text/htmlNormally supportive sublattices of crystallographic space groupstextA Journey into Reciprocal Space: A Crystallographer's Perspective. By A. M. Glazer. Morgan & Claypool, 2017. Paperback, pp. 190. Price USD 55.00. ISBN 9781681746203.
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Copyright (c) 2019 International Union of Crystallographyurn:issn:2053-2733Berthold StÃ¶gerdoi:10.1107/S2053273319006983International Union of CrystallographyenBOOK REVIEW; RECIPROCAL SPACEtext/htmlA Journey into Reciprocal Space: A Crystallographer's Perspective. By A. M. Glazer. Morgan & Claypool, 2017. Paperback, pp. 190. Price USD 55.00. ISBN 9781681746203.text