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 imagePhase of Pendellösung oscillations in X-ray dynamical diffraction for perfect crystals
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The phase shift of Pendellösung oscillations of the transmitted and diffracted waves is analyzed in detail for a symmetrical Laue case.Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Takashi Sakadoi:10.1107/S2053273319016899International Union of CrystallographyThe phase shift of Pendellösung oscillations of the transmitted and diffracted waves is analyzed in detail for a symmetrical Laue case.enX-RAY DIFFRACTION; DYNAMICAL THEORY; PENDELLOSUNG OSCILLATIONS; PHASE; LAUE CASEThe phase shift of Pendellösung oscillations of the transmitted and diffracted waves is analyzed in detail for a symmetrical Laue case.text/htmlPhase of Pendellösung oscillations in X-ray dynamical diffraction for perfect crystalstextDistinguishing space groups by electron channeling; centrosymmetric full-Heusler or non-centrosymmetric half-Heusler?
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Electron channeling was successfully used to determine the space group of a crystal where conventional diffraction failed to distinguish between a half-Heusler and full-Heusler.Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Vidar Hansen et al.doi:10.1107/S2053273319016942International Union of CrystallographyElectron channeling was successfully used to determine the space group of a crystal where conventional diffraction failed to distinguish between a half-Heusler and full-Heusler.enSPACE GROUP; INVERSION SYMMETRY; ELECTRON CHANNELING; X-RAY EMISSION; HEUSLER CRYSTAL.; SPACE GROUP; INVERSION SYMMETRY; ELECTRON CHANNELING; X-RAY EMISSION; HEUSLER CRYSTALElectron channeling was successfully used to determine the space group of a crystal where conventional diffraction failed to distinguish between a half-Heusler and full-Heusler.text/htmlDistinguishing space groups by electron channeling; centrosymmetric full-Heusler or non-centrosymmetric half-Heusler?textBorates or phosphates? This is the question
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A new nomenclature is proposed for borates from quantum chemistry grounds that is in agreement with their properties and recovers the predictive power of Fukunada and Yamaoka phase transition diagram.Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Contreras-García et al.doi:10.1107/S2053273319016826International Union of CrystallographyA new nomenclature is proposed for borates from quantum chemistry grounds that is in agreement with their properties and recovers the predictive power of Fukunada and Yamaoka phase transition diagram.enBORATES; TOPOLOGY; ELECTRON DENSITY; NOMENCLATURE; BORATES; TOPOLOGY; ELECTRON DENSITY; NOMENCLATUREA new nomenclature is proposed for borates from quantum chemistry grounds that is in agreement with their properties and recovers the predictive power of Fukunada and Yamaoka phase transition diagram.text/htmlBorates or phosphates? This is the question textApplication-Driven Quantum and Statistical Physics. A Short Course for Future Scientists and Engineers. Volume 1: Foundations. Volume 2: Equilibrium. By Jean-Michel Gillet. World Scientific, 2018. Pp. 300+336. Hardcover, price GBP 86.00, ISBN 978-1-78634-554-7 and 978-1-78634-557-8.
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Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Karlheinz Schwarzdoi:10.1107/S2053273319016036International Union of CrystallographyenBOOK REVIEW; QUANTUM PHYSICS; STATISTICAL PHYSICStext/htmlApplication-Driven Quantum and Statistical Physics. A Short Course for Future Scientists and Engineers. Volume 1: Foundations. Volume 2: Equilibrium. By Jean-Michel Gillet. World Scientific, 2018. Pp. 300+336. Hardcover, price GBP 86.00, ISBN 978-1-78634-554-7 and 978-1-78634-557-8.textOn 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 natural diamond crystals.Copyright (c) 2020 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 natural diamond crystals.enCUBES; OCTAHEDRA; SYMMETRY POINT GROUPS; AUTOMORPHISM GROUP ORDER; NATURAL DIAMONDSAll 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 natural diamond crystals.text/htmlOn the real combinations of cubes and octahedratextQuantum Theory of Materials. By Efthimios Kaxiras and John D. Joannopoulos. Cambridge University Press, 2019. Hardback, pp. 645. Price GBP 64.99, USD 89.99. ISBN 9780521117111.
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Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Mike Glazerdoi:10.1107/S2053273319015249International Union of CrystallographyenBOOK REVIEW; QUANTUM THEORY; MATERIALStext/htmlQuantum Theory of Materials. By Efthimios Kaxiras and John D. Joannopoulos. Cambridge University Press, 2019. Hardback, pp. 645. Price GBP 64.99, USD 89.99. ISBN 9780521117111.textMathematical aspects of molecular replacement. V. Isolating feasible regions in motion spaces
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This paper mathematically characterizes the tiny feasible regions within the vast six-dimensional rotation–translation space in a full molecular replacement (MR) search. The capability to isolate such regions a priori is potentially important for enhancing robustness and efficiency in computational phasing in macromolecular crystallography (MX).Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Bernard Shiffman et al.doi:10.1107/S2053273319014797International Union of CrystallographyThis paper mathematically characterizes the tiny feasible regions within the vast six-dimensional rotation–translation space in a full molecular replacement (MR) search. The capability to isolate such regions a priori is potentially important for enhancing robustness and efficiency in computational phasing in macromolecular crystallography (MX).enMOLECULAR REPLACEMENT; CRYSTALLOGRAPHIC SYMMETRY; COSET SPACE; CRYSTAL TOPOLOGY; MINKOWSKI SUM; PROTEIN CRYSTALS; LAUE GROUPS; EUCLIDEAN NORMALIZERS; MOLECULAR COORDINATION NUMBER; FUNDAMENTAL DOMAINThis paper mathematically characterizes the tiny feasible regions within the vast six-dimensional rotation–translation space in a full molecular replacement (MR) search. The capability to isolate such regions a priori is potentially important for enhancing robustness and efficiency in computational phasing in macromolecular crystallography (MX).text/htmlMathematical aspects of molecular replacement. V. Isolating feasible regions in motion spacestextA 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