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 imageSpherical-wave X-ray dynamical diffraction Talbot effect inside a crystal
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The two-wave dynamical diffraction Talbot effect inside a crystal for the case of spherical-wave illumination of a periodic object is investigated.Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Minas K. Balyan et al.doi:10.1107/S2053273320005781International Union of CrystallographyThe two-wave dynamical diffraction Talbot effect inside a crystal for the case of spherical-wave illumination of a periodic object is investigated.enSPHERICAL-WAVE TALBOT EFFECT; DYNAMICAL DIFFRACTION; X-RAYS; CRYSTALThe two-wave dynamical diffraction Talbot effect inside a crystal for the case of spherical-wave illumination of a periodic object is investigated.text/htmlSpherical-wave X-ray dynamical diffraction Talbot effect inside a crystaltextTheoretical study of the properties of X-ray diffraction moiré fringes. III. Theoretical simulation of previous experimental moiré images
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Using a recently developed moiré-fringe theory of X-ray diffraction, computer simulations of previous experiment moiré images are presented, for an experimental verification of the moiré-fringe theory, and for a theoretical explanation of the peculiar experiment moiré images.Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Jun-ichi Yoshimuradoi:10.1107/S205327332000532XInternational Union of CrystallographyUsing a recently developed moiré-fringe theory of X-ray diffraction, computer simulations of previous experiment moiré images are presented, for an experimental verification of the moiré-fringe theory, and for a theoretical explanation of the peculiar experiment moiré images.enX-RAY MOIRE FRINGES; STRAINED CRYSTAL; LOW-CONTRAST BAND PATTERN; PECULIAR EXPERIMENTAL FRINGE PROFILESUsing a recently developed moiré-fringe theory of X-ray diffraction, computer simulations of previous experiment moiré images are presented, for an experimental verification of the moiré-fringe theory, and for a theoretical explanation of the peculiar experiment moiré images.text/htmlTheoretical study of the properties of X-ray diffraction moiré fringes. III. Theoretical simulation of previous experimental moiré imagestextExtending the Debye scattering equation for diffraction from a cylindrically averaged group of atoms: detecting molecular orientation at an interface
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A version of the Debye scattering equation is here developed to calculate diffraction intensity from groups of atoms randomly oriented about an axis, for example when molecules are fixed at an interface in antibody binding. Using an example biomolecule, the high level of sensitivity of the diffraction pattern to the orientation of the molecule and to the direction of the incident beam is shown.Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Ross et al.doi:10.1107/S2053273320005276International Union of CrystallographyA version of the Debye scattering equation is here developed to calculate diffraction intensity from groups of atoms randomly oriented about an axis, for example when molecules are fixed at an interface in antibody binding. Using an example biomolecule, the high level of sensitivity of the diffraction pattern to the orientation of the molecule and to the direction of the incident beam is shown.enDEBYE SCATTERING EQUATION; DIFFRACTION; BIOMOLECULES; ORIENTATION; MODELLINGA version of the Debye scattering equation is here developed to calculate diffraction intensity from groups of atoms randomly oriented about an axis, for example when molecules are fixed at an interface in antibody binding. Using an example biomolecule, the high level of sensitivity of the diffraction pattern to the orientation of the molecule and to the direction of the incident beam is shown.text/htmlExtending the Debye scattering equation for diffraction from a cylindrically averaged group of atoms: detecting molecular orientation at an interfacetextThe SM origin-free modulus sum function based on |ρ|: its derivation and phasing examples
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A phasing algorithm based on the origin-free modulus sum function, expressed in terms of |ρ| instead of ρ2, is described and applied to some test cases.Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Jordi Riusdoi:10.1107/S2053273320004945International Union of CrystallographyA phasing algorithm based on the origin-free modulus sum function, expressed in terms of |ρ| instead of ρ2, is described and applied to some test cases.enMODULUS SUM FUNCTION; DIRECT METHODS; STRUCTURE SOLUTION; PHASING METHODS; PATTERSON FUNCTIONA phasing algorithm based on the origin-free modulus sum function, expressed in terms of |ρ| instead of ρ2, is described and applied to some test cases.text/htmlThe SM origin-free modulus sum function based on |ρ|: its derivation and phasing examplestextThe chord-length distribution of a polyhedron
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The second derivative of the correlation function of any bounded polyhedron has a closed analytic expression that can be determined by the reported procedure.Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Salvino Ciccariellodoi:10.1107/S2053273320004519International Union of CrystallographyThe second derivative of the correlation function of any bounded polyhedron has a closed analytic expression that can be determined by the reported procedure.enSMALL-ANGLE SCATTERING; STOCHASTIC GEOMETRY; INTEGRAL GEOMETRY; CHORD-LENGTH DISTRIBUTION; POLYHEDRA; ASYMPTOTIC BEHAVIOURThe second derivative of the correlation function of any bounded polyhedron has a closed analytic expression that can be determined by the reported procedure.text/htmlThe chord-length distribution of a polyhedrontextSets, Groups, and Mappings. An Introduction to Abstract Mathematics. By Andrew D. Hwang. American Mathematical Society, Pure and Applied Undergraduate Texts No. 39, 2019. Hardcover, pp. xv+304. Price USD 82.00 ISBN 9781470449322
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Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Massimo Nespolodoi:10.1107/S205327332000443XInternational Union of CrystallographyenBOOK REVIEW; GROUP THEORYtext/htmlSets, Groups, and Mappings. An Introduction to Abstract Mathematics. By Andrew D. Hwang. American Mathematical Society, Pure and Applied Undergraduate Texts No. 39, 2019. Hardcover, pp. xv+304. Price USD 82.00 ISBN 9781470449322textDirect recovery of interfacial topography from coherent X-ray reflectivity: model calculations for a 1D interface
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The inversion of X-ray reflectivity to reveal the topography of a 1D interface is evaluated through model calculations.Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Paul Fenterdoi:10.1107/S2053273320003046International Union of CrystallographyThe inversion of X-ray reflectivity to reveal the topography of a 1D interface is evaluated through model calculations.enCOHERENT REFLECTIVITY; SURFACE TOPOGRAPHY; PHASE PROBLEMThe inversion of X-ray reflectivity to reveal the topography of a 1D interface is evaluated through model calculations.text/htmlDirect recovery of interfacial topography from coherent X-ray reflectivity: model calculations for a 1D interfacetextThe quaternion-based spatial-coordinate and orientation-frame alignment problems
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Quaternion methods for obtaining solutions to the problem of finding global rotations that optimally align pairs of corresponding lists of 3D spatial and/or orientation data are critically studied. The existence of multiple literatures and historical contexts is pointed out, and the algebraic solutions of the quaternion approach to the classic 3D spatial problem are emphasized. The treatment is extended to novel quaternion-based solutions to the alignment problems for 4D spatial and orientation data.Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Andrew J. Hansondoi:10.1107/S2053273320002648International Union of CrystallographyQuaternion methods for obtaining solutions to the problem of finding global rotations that optimally align pairs of corresponding lists of 3D spatial and/or orientation data are critically studied. The existence of multiple literatures and historical contexts is pointed out, and the algebraic solutions of the quaternion approach to the classic 3D spatial problem are emphasized. The treatment is extended to novel quaternion-based solutions to the alignment problems for 4D spatial and orientation data.enDATA ALIGNMENT; SPATIAL-COORDINATE ALIGNMENT; ORIENTATION-FRAME ALIGNMENT; QUATERNIONS; QUATERNION FRAMES; QUATERNION EIGENVALUE METHODSQuaternion methods for obtaining solutions to the problem of finding global rotations that optimally align pairs of corresponding lists of 3D spatial and/or orientation data are critically studied. The existence of multiple literatures and historical contexts is pointed out, and the algebraic solutions of the quaternion approach to the classic 3D spatial problem are emphasized. The treatment is extended to novel quaternion-based solutions to the alignment problems for 4D spatial and orientation data.text/htmlThe quaternion-based spatial-coordinate and orientation-frame alignment problemstextA 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) 2020 International Union of Crystallographyurn:issn:2053-2733Berthold Stögerdoi: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