Forthcoming article in Acta Crystallographica Section A Foundations and Advances
http://journals.iucr.org/a/journalhomepage.html
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) 2016 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) 2016 International Union of Crystallographyurn:issn:0108-7673Forthcoming article in Acta Crystallographica Section A Foundations and Advanceshttp://journals.iucr.org/logos/rss10a.gif
http://journals.iucr.org/a/journalhomepage.html
Still imageHow to name and order convex polyhedra
http://journals.iucr.org/a/services/forthcoming.html#eo5063
Suggested is a method to build a digital name of any convex polyhedron by using the adjacency matrix of its edge graph, and vice versa. Thus, the problem how to discern and order the overwhelming majority of combinatorially asymmetric (i.e. primitive triclinic) polyhedra is solved.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Voytekhovskydoi:10.1107/S2053273316010846International Union of CrystallographySuggested is a method to build a digital name of any convex polyhedron by using the adjacency matrix of its edge graph, and vice versa. Thus, the problem how to discern and order the overwhelming majority of combinatorially asymmetric (i.e. primitive triclinic) polyhedra is solved.enCONVEX POLYHEDRON; ADJACENCY MATRIX; DIGITAL NAME; ORDERING; COMBINATORIAL ASYMMETRY.; CONVEX POLYHEDRON; ADJACENCY MATRIX; DIGITAL NAME; ORDERING; COMBINATORIAL ASYMMETRYSuggested is a method to build a digital name of any convex polyhedron by using the adjacency matrix of its edge graph, and vice versa. Thus, the problem how to discern and order the overwhelming majority of combinatorially asymmetric (i.e. primitive triclinic) polyhedra is solved.text/htmlHow to name and order convex polyhedra textImproving the efficiency of molecular replacement by utilizing a new iterative transform phasing algorithm
http://journals.iucr.org/a/services/forthcoming.html#sc5096
An iterative transform algorithm is proposed to improve the conventional molecular-replacement method to solve the phase problem in X-ray crystallography. Several examples of successful trial calculations carried out with real diffraction data are presented.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Hongxing He et al.doi:10.1107/S2053273316010731International Union of CrystallographyAn iterative transform algorithm is proposed to improve the conventional molecular-replacement method to solve the phase problem in X-ray crystallography. Several examples of successful trial calculations carried out with real diffraction data are presented.enMOLECULAR REPLACEMENT; HYBRID INPUT-OUTPUT ALGORITHM; AB INITIO PHASING; PROTEIN CRYSTALLOGRAPHYAn iterative transform algorithm is proposed to improve the conventional molecular-replacement method to solve the phase problem in X-ray crystallography. Several examples of successful trial calculations carried out with real diffraction data are presented.text/htmlImproving the efficiency of molecular replacement by utilizing a new iterative transform phasing algorithmtextIndirect Fourier transform in the context of statistical inference
http://journals.iucr.org/a/services/forthcoming.html#vk5006
This article discusses the indirect Fourier transform in the context of complementary statistical inference frameworks in order to determine objectively a solution, which then allows one to automatize model-free analysis of small-angle scattering data. Moreover, modern machine learning methods are used to obtain the most robust solution.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Michael Muthig et al.doi:10.1107/S2053273316009657International Union of CrystallographyThis article discusses the indirect Fourier transform in the context of complementary statistical inference frameworks in order to determine objectively a solution, which then allows one to automatize model-free analysis of small-angle scattering data. Moreover, modern machine learning methods are used to obtain the most robust solution.enPLEASE PROVIDE KEYWORDSThis article discusses the indirect Fourier transform in the context of complementary statistical inference frameworks in order to determine objectively a solution, which then allows one to automatize model-free analysis of small-angle scattering data. Moreover, modern machine learning methods are used to obtain the most robust solution.text/htmlIndirect Fourier transform in the context of statistical inferencetextOn representing rotations by Rodrigues parameters in non-orthonormal reference systems
http://journals.iucr.org/a/services/forthcoming.html#ae5020
Vectorial parameterizations of proper rotations in three-dimensional space are generalized so the parameters are directly linked to non-orthonormal bases of crystal lattices or to frames with redundant crystallographic axes.Copyright (c) 2016 International Union of Crystallographyurn:issn:0108-7673A. Morawiecdoi:10.1107/S0108767316009429International Union of CrystallographyVectorial parameterizations of proper rotations in three-dimensional space are generalized so the parameters are directly linked to non-orthonormal bases of crystal lattices or to frames with redundant crystallographic axes.enLATTICE; ROTATION REPRESENTATION; RODRIGUES PARAMETERS; QUATERNION; FRAMESVectorial parameterizations of proper rotations in three-dimensional space are generalized so the parameters are directly linked to non-orthonormal bases of crystal lattices or to frames with redundant crystallographic axes.text/htmlOn representing rotations by Rodrigues parameters in non-orthonormal reference systemstextThe crystallographic chameleon: when space groups change skin
http://journals.iucr.org/a/services/forthcoming.html#sc5097
This paper describes alternative settings of space groups: what they are, why they can be useful and how to obtain them.Copyright (c) 2016 International Union of Crystallographyurn:issn:2053-2733Nespolo and Aroyodoi:10.1107/S2053273316009293International Union of CrystallographyThis paper describes alternative settings of space groups: what they are, why they can be useful and how to obtain them.enSPACE GROUPS; AXIAL SETTING; HERMANN-MAUGUIN SYMBOLSThis paper describes alternative settings of space groups: what they are, why they can be useful and how to obtain them.text/htmlThe crystallographic chameleon: when space groups change skintext