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) 2017 International Union of CrystallographyInternational Union of CrystallographyInternational Union of Crystallographyhttp://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) 2017 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 imageB7 as a supergroup of crystal and quasi-crystal symmetries
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Practical generation of all Bravaise as well as quasi-crystal symmetries from a finite group.Copyright (c) 2017 International Union of Crystallographyurn:issn:2053-2733Stróżdoi:10.1107/S2053273316019586International Union of CrystallographyPractical generation of all Bravaise as well as quasi-crystal symmetries from a finite group.enCRYSTAL SYMMETRY; QUASI-CRYSTAL SYMMETRY; SUPERGROUP; PROJECTION; EXTENDED BASISPractical generation of all Bravaise as well as quasi-crystal symmetries from a finite group.text/htmlB7 as a supergroup of crystal and quasi-crystal symmetries textHyperbolic crystallography of two-periodic surfaces and associated structures
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The intrinsic, hyperbolic crystallography of the two-periodic, genus-two HCB- and SQL-surfaces is presented. All discrete groups containing the translations of the euclidean embeddings of these surfaces are derived, and examples of applications are given.Copyright (c) 2017 International Union of Crystallographyurn:issn:2053-2733Pedersen and Hydedoi:International Union of CrystallographyThe intrinsic, hyperbolic crystallography of the two-periodic, genus-two HCB- and SQL-surfaces is presented. All discrete groups containing the translations of the euclidean embeddings of these surfaces are derived, and examples of applications are given.enThe intrinsic, hyperbolic crystallography of the two-periodic, genus-two HCB- and SQL-surfaces is presented. All discrete groups containing the translations of the euclidean embeddings of these surfaces are derived, and examples of applications are given.text/htmlHyperbolic crystallography of two-periodic surfaces and associated structurestextDynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to l-alanine, naphthalene and xylitol
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The performance of a lattice-dynamical model refined against elastic Bragg scattering data is tested on l-alanine, naphthalene and xylitol.Copyright (c) 2017 International Union of Crystallographyurn:issn:2053-2733Hoser and Madsendoi:10.1107/S2053273316018994International Union of CrystallographyThe performance of a lattice-dynamical model refined against elastic Bragg scattering data is tested on l-alanine, naphthalene and xylitol.enLATTICE DYNAMICS; THERMODYNAMICS; REFINEMENT; BRAGG SCATTERINGThe performance of a lattice-dynamical model refined against elastic Bragg scattering data is tested on l-alanine, naphthalene and xylitol.text/htmlDynamic quantum crystallography: lattice-dynamical models refined against diffraction data. II. Applications to l-alanine, naphthalene and xylitoltextAsymmetry in serial femtosecond crystallography data
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Distribution analysis of intensity observations in serial femtosecond crystallography data processing helps to separate Bragg reflections from the background detector response.Copyright (c) 2017 International Union of Crystallographyurn:issn:2053-2733Amit Sharma et al.doi:10.1107/S2053273316018696International Union of CrystallographyDistribution analysis of intensity observations in serial femtosecond crystallography data processing helps to separate Bragg reflections from the background detector response.enEX-GAUSSIAN DISTRIBUTION; SERIAL FEMTOSECOND CRYSTALLOGRAPHY; BRAGG REFLECTIONS; SYSTEMATIC ABSENCE; INTENSITY DISTRIBUTIONDistribution analysis of intensity observations in serial femtosecond crystallography data processing helps to separate Bragg reflections from the background detector response.text/htmlAsymmetry in serial femtosecond crystallography datatextComputer simulations of X-ray six-beam diffraction in a perfect silicon crystal. II
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Computer simulations of six-beam (000, 220, 242, 044, −224, −202) X-ray diffraction in a perfect silicon crystal of large thickness are performed. Both the plane-wave angular dependence and the six-beam section topographs are investigated.Copyright (c) 2017 International Union of Crystallographyurn:issn:2053-2733V. G. Kohndoi:10.1107/S2053273316017988International Union of CrystallographyComputer simulations of six-beam (000, 220, 242, 044, −224, −202) X-ray diffraction in a perfect silicon crystal of large thickness are performed. Both the plane-wave angular dependence and the six-beam section topographs are investigated.enX-RAY DIFFRACTION; SILICON CRYSTAL; SIX-BEAM DIFFRACTION; SECTION TOPOGRAPHY; COMPUTER SIMULATIONSComputer simulations of six-beam (000, 220, 242, 044, −224, −202) X-ray diffraction in a perfect silicon crystal of large thickness are performed. Both the plane-wave angular dependence and the six-beam section topographs are investigated.text/htmlComputer simulations of X-ray six-beam diffraction in a perfect silicon crystal. IItextA general algorithm for generating isotropy subgroups in superspace
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Irreducible representations can now be used to derive the isotropy subgroups at irrational wavevectors, making it relatively easy to explore the (3 + d)-dimensional superspace-group symmetries that arise from incommensurate modulations of a parent crystal structure. A general algorithm capable of arbitrary superpositions of multiple incommensurate and commensurate order parameters is presented.Copyright (c) 2017 International Union of Crystallographyurn:issn:2053-2733Stokes and Campbelldoi:10.1107/S2053273316017629International Union of CrystallographyIrreducible representations can now be used to derive the isotropy subgroups at irrational wavevectors, making it relatively easy to explore the (3 + d)-dimensional superspace-group symmetries that arise from incommensurate modulations of a parent crystal structure. A general algorithm capable of arbitrary superpositions of multiple incommensurate and commensurate order parameters is presented.enIRREDUCIBLE REPRESENTATIONS; ISOTROPY SUBGROUPS; INCOMMENSURATE STRUCTURES; MODULATED STRUCTURES; SUPERSPACE GROUPS; ORDER PARAMETERIrreducible representations can now be used to derive the isotropy subgroups at irrational wavevectors, making it relatively easy to explore the (3 + d)-dimensional superspace-group symmetries that arise from incommensurate modulations of a parent crystal structure. A general algorithm capable of arbitrary superpositions of multiple incommensurate and commensurate order parameters is presented.text/htmlA general algorithm for generating isotropy subgroups in superspacetextOrdering of convex polyhedra and the Fedorov algorithm
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The relation between the Fedorov algorithm to generate the whole combinatorial variety of convex polyhedra and the ordering of convex n-acra is found. A method to weakly order the convex n-acra by the maximum extra valencies of their vertices is suggested.Copyright (c) 2017 International Union of Crystallographyurn:issn:2053-2733Yury L. Voytekhovskydoi:10.1107/S2053273316017095International Union of CrystallographyThe relation between the Fedorov algorithm to generate the whole combinatorial variety of convex polyhedra and the ordering of convex n-acra is found. A method to weakly order the convex n-acra by the maximum extra valencies of their vertices is suggested.enCONVEX N-ACRA; FEDOROV ALGORITHM; SIMPLE AND NON-SIMPLE POLYHEDRA; EXTRA VALENCIES; WEAK ORDERING OF N-ACRAThe relation between the Fedorov algorithm to generate the whole combinatorial variety of convex polyhedra and the ordering of convex n-acra is found. A method to weakly order the convex n-acra by the maximum extra valencies of their vertices is suggested.text/htmlOrdering of convex polyhedra and the Fedorov algorithmtextX-Ray Crystallography. Second Edition. By William Clegg. Oxford University Press, 2015. Pp. 128. Price GBP 14.99 (paperback). ISBN 9780198700975.
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Copyright (c) 2017 International Union of Crystallographyurn:issn:2053-2733John R. Helliwelldoi:10.1107/S205327331601682XInternational Union of CrystallographyenBOOK REVIEW; X-RAY CRYSTALLOGRAPHYtext/htmlX-Ray Crystallography. Second Edition. By William Clegg. Oxford University Press, 2015. Pp. 128. Price GBP 14.99 (paperback). ISBN 9780198700975.textMPF, a multipurpose figure of merit for phasing procedures
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A new figure of merit, MPF, has been devised. It may be usefully applied in different contexts of a phasing procedure.Copyright (c) 2017 International Union of Crystallographyurn:issn:2053-2733Maria Cristina Burla et al.doi:10.1107/S2053273316016521International Union of CrystallographyA new figure of merit, MPF, has been devised. It may be usefully applied in different contexts of a phasing procedure.enFIGURE OF MERIT; PHASING; PHASE REFINEMENT; DIRECT METHODSA new figure of merit, MPF, has been devised. It may be usefully applied in different contexts of a phasing procedure.text/htmlMPF, a multipurpose figure of merit for phasing procedurestextLattice reduction using a Euclidean algorithm
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The reduction of a crystal lattice is considered. The reduction associated with the existence of a commensurate translation that leaves the crystal invariant is addressed, and a practical scheme for it is provided.Copyright (c) 2017 International Union of Crystallographyurn:issn:2053-2733A. Mujicadoi:10.1107/S2053273316015539International Union of CrystallographyThe reduction of a crystal lattice is considered. The reduction associated with the existence of a commensurate translation that leaves the crystal invariant is addressed, and a practical scheme for it is provided.enREDUCTION OF LATTICES; AB INITIO CALCULATIONS; STRUCTURE SEARCH; EUCLIDEAN ALGORITHM; SUPERCELLSThe reduction of a crystal lattice is considered. The reduction associated with the existence of a commensurate translation that leaves the crystal invariant is addressed, and a practical scheme for it is provided.text/htmlLattice reduction using a Euclidean algorithmtextHow many photons are needed to reconstruct random objects in coherent X-ray diffractive imaging?
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The critical photon fluence for reconstructing objects from noisy diffraction patterns is computed by a maximum-likelihood estimator, for the optical near- and far-field regimes, of random binary bitmap images as a function of contrast value.Copyright (c) 2017 International Union of Crystallographyurn:issn:2053-2733T. Jahn et al.doi:10.1107/S2053273316015114International Union of CrystallographyThe critical photon fluence for reconstructing objects from noisy diffraction patterns is computed by a maximum-likelihood estimator, for the optical near- and far-field regimes, of random binary bitmap images as a function of contrast value.enCOHERENT X-RAY DIFFRACTIVE IMAGING; CDI; IMAGE RECONSTRUCTION; PHASE RETRIEVAL; MAXIMUM LIKELIHOODThe critical photon fluence for reconstructing objects from noisy diffraction patterns is computed by a maximum-likelihood estimator, for the optical near- and far-field regimes, of random binary bitmap images as a function of contrast value.text/htmlHow many photons are needed to reconstruct random objects in coherent X-ray diffractive imaging?text