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A digital distance on the kisrhombille tiling Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2024-03-11 Fatma Kablan, Béla Vizvári, Benedek Nagy
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Automated selection of nanoparticle models for small-angle X-ray scattering data analysis using machine learning Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2024-02-29 Monge, N., Deschamps, A., Amini, M.-R.
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ClusterFinder: a fast tool to find cluster structures from pair distribution function data Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2024-02-29 Anker, A.S., Friis-Jensen, U., Johansen, F.L., Billinge, S.J.L., Jensen, K.M.Ø.
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Report of the Executive Committee for 2022 Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2024-02-22
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Universal parameters of bulk-solvent masks Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2024-02-09 Urzhumtsev, A., Adams, P., Afonine, P.
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Understanding extended homometry based on complementary crystallographic orbit sets Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2024-02-08 Zeyue Zhang, Yihan Shen, Junliang Sun
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Advanced implication theory. Symmetry tables Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2024-02-08 Frantisek Pavelcik
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Machine learning in crystallography and structural science Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2024-01-26 Simon J. L. Billinge, Thomas Proffen
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Parameterized absorptive electron scattering factors Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2024-01-25 Thomas, M., Cleverley, A., Beanland, R.
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Modelling dynamical 3D electron diffraction intensities. II. The role of inelastic scattering Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2024-01-25 Mendis, B.
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Modelling dynamical 3D electron diffraction intensities. I. A scattering cluster algorithm Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2024-01-25 Mendis, B.
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Double-slit asymmetrical dynamical diffraction of X-rays in ideal crystals Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2024-01-23 Minas Balyan
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Deep learning applications in protein crystallography Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2024-01-01 Matinyan, S., Filipcik, P., Abrahams, J.P.
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Analytical models representing X-ray form factors of ions Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2024-01-01 Thorkildsen, G.
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Permissible domain walls in monoclinic MAB ferroelectric phases Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2024-01-01 Biran, I., Gorfman, S.
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Realizations of crystal nets. I. (Generalized) derived graphs Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-12-19 Gregory McColm
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Symmetry groups of two-way twofold and three-way threefold fabrics Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-12-19 Ma. Louise Antonette De Las Peñas, Mark Tomenes, Kristan Liza
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Professor Dr Hendrik (Henk) Schenk (1939–2023) Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-12-08 Céleste A. Reiss
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Periodic diffraction from an aperiodic monohedral tiling Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-12-07 Craig S. Kaplan, Michael O'Keeffe, Michael M. J. Treacy
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Isogonal 2-periodic polycatenanes: chain mail Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-11-30 Michael O'Keeffe, Michael M. J. Treacy
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Identification of Kikuchi lines in electron diffraction patterns collected in small-angle geometry Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-11-30 Zbigniew Mitura, Grzegorz Szwachta, Łukasz Kokosza, Marek Przybylski
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Algorithm for spin symmetry operation search Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-11-23 Kohei Shinohara, Atsushi Togo, Hikaru Watanabe, Takuya Nomoto, Isao Tanaka, Ryotaro Arita
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Periodic Borromean rings, rods and chains Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-11-23 Michael O'Keeffe, Michael M. J. Treacy
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Maximal independence and symmetry in crystal chemistry of natural tectosilicates Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-11-13 Montauban Moreira de Oliveira Jr, Jean-Guillaume Eon
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Hierarchical topological analysis of crystal structures: the skeletal net concept Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-11-13 Olga A. Blatova, Vladislav A. Blatov
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Site-occupancy factors in the Debye scattering equation. A theoretical discussion on significance and correctness Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-11-02 Ferri, F., Bossuto, M.C., Anzini, P., Cervellino, A., Guagliardi, A., Bertolotti, F., Masciocchi, N.
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Chiral spiral cyclic twins. II. A two-parameter family of cyclic twins composed of discrete circle involute spirals Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-10-31 Hornfeck, W.
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Colorings of patterns fixed by an arbitrary finite-index subgroup of the symmetry group Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-10-26 Allan O. Junio
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Isogonal embeddings of interwoven and self-entangled honeycomb (hcb) nets and related interpenetrating primitive cubic (pcu) nets Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-10-26 Michael O'Keeffe, Michael M. J. Treacy
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Molecular replacement for small-molecule crystal structure determination from X-ray and electron diffraction data with reduced resolution Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-10-19 Gorelik, T.E., Lukat, P., Kleeberg, C., Blankenfeldt, W., Mueller, R.
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Small-angle scattering tensor tomography algorithm for robust reconstruction of complex textures Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-10-19 Nielsen, L.C., Erhart, P., Guizar-Sicairos, M., Liebi, M.
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An efficient system matrix factorization method for scanning diffraction based strain tensor tomography Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-09-29 Henningsson, A., Hall, S.A.
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A novel algorithm for calculation of Fourier and asymmetric units Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-09-25 Frantisek Pavelcik
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TERSE/PROLIX (TRPX) – a new algorithm for fast and lossless compression and decompression of diffraction and cryo-EM data Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-09-25 Matinyan, S., Abrahams, J.P.
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Ice structures assembled from cubic water clusters of D2d and S4 symmetry Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-09-14 Sergey V. Gudkovskikh, Mikhail V. Kirov
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Algorithms for magnetic symmetry operation search and identification of magnetic space group from magnetic crystal structure Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-09-06 Shinohara, K., Togo, A., Tanaka, I.
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Combinatorial aspects of the Löwenstein avoidance rule. Part III: the relational system of configurations Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-08-25 Montauban Moreira de Oliveira Jr, Jean-Guillaume Eon
This paper introduces a new method of determining the independence ratio of periodic nets, based on the observation that, in any maximum independent set of the whole net, be it periodic or not, the vertices of every unit cell should constitute an independent set, called here a configuration. For 1-periodic graphs, a configuration digraph represents possible sequences of configurations of the unit cell
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Distances in the face-centered cubic crystalline structure applying operational research Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-08-25 Gergely Stomfai, Gergely Kovács, Benedek Nagy, Neşet Deniz Turgay, Béla Vizvári
The f.c.c. (face-centered cubic) grid is the structure of many crystals and minerals. It consists of four cubic lattices. It is supposed that there are two types of steps between two grid points. It is possible to step to one of the nearest neighbors of the same cubic lattice (type 1) or to step to one of the nearest neighbors of another cubic lattice (type 2). Steps belonging to the same type have
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Perfect precise colorings of plane semiregular tilings Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-08-17 Manuel Joseph C. Loquias, Rovin B. Santos
A coloring of a planar semiregular tiling is an assignment of a unique color to each tile of . If G is the symmetry group of , the coloring is said to be perfect if every element of G induces a permutation on the finite set of colors. If is k-valent, then a coloring of with k colors is said to be precise if no two tiles of sharing the same vertex have the same color. In this work, perfect precise colorings
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Optimal estimated standard uncertainties of reflection intensities for kinematical refinement from 3D electron diffraction data Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-08-14 Khouchen, M., Klar, P.B., Chintakindi, H., Suresh, A., Palatinus, L.
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Delone lattice studies in C3, the space of three complex variables Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-08-10 Lawrence C. Andrews, Herbert J. Bernstein
The Delone (Selling) scalars, which are used in unit-cell reduction and in lattice-type determination, are studied in C3, the space of three complex variables. The three complex coordinate planes are composed of the six Delone scalars. The transformations at boundaries of the Selling-reduced orthant are described as matrices of operators. A graphical representation as the projections onto the three
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Measuring lattices Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-08-10 Lawrence C. Andrews, Herbert J. Bernstein
Unit cells are used to represent crystallographic lattices. Calculations measuring the differences between unit cells are used to provide metrics for measuring meaningful distances between three-dimensional crystallographic lattices. This is a surprisingly complex and computationally demanding problem. A review is presented of the current best practice using Delaunay-reduced unit cells in the six-dimensional
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Background optimization of powder electron diffraction for implementation of the e-PDF technique and study of the local structure of iron oxide nanocrystals Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-07-25 Naga Vishnu Vardhan Mogili, Nathália Carolina Verissimo, A. M. Milinda Abeykoon, Emil S. Bozin, Jefferson Bettini, Edson Roberto Leite, João Batista Souza Junior
The local structural characterization of iron oxide nanoparticles is explored using a total scattering analysis method known as pair distribution function (PDF) (also known as reduced density function) analysis. The PDF profiles are derived from background-corrected powder electron diffraction patterns (the e-PDF technique). Due to the strong Coulombic interaction between the electron beam and the
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Approximating lattice similarity Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-07-24 Andrews, L.C., Bernstein, H.J., Sauter, N.K.
A method is proposed for choosing unit cells for a group of crystals so that they all appear as nearly similar as possible to a selected cell. Related unit cells with varying cell parameters or indexed with different lattice centering can be accommodated.
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Patch frequencies in rhombic Penrose tilings Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-07-24 Mazáč, J.
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Uri Shmueli (1928–2023) Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-06-27 Carolyn P. Brock
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An invertible seven-dimensional Dirichlet cell characterization of lattices Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-06-20 Herbert J. Bernstein, Lawrence C. Andrews, Mario Xerri
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André Authier (1932–2023) Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-06-20 Yves Epelboin
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Double-slit X-ray dynamical diffraction in curved crystals Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-06-20 Minas K. Balyan
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Machine learning for classifying narrow-beam electron diffraction data Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-06-20 Matinyan, S., Demir, B., Filipcik, P., Abrahams, J.P., van Genderen, E.
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Efficient structure-factor modeling for crystals with multiple components Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-06-20 Afonine, P.V., Adams, P.D., Urzhumtsev, A.G.
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A note on the wedge reversion antisymmetry operation and 51 types of physical quantities in arbitrary dimensions Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-06-05 Fabrykiewicz, P.
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On automatic determination of quasicrystal orientations by indexing of detected reflections Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-06-02 Adam Morawiec
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Crystal search – feasibility study of a real-time deep learning process for crystallization well images Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-06-02 Thielmann, Y., Luft, T., Zint, N., Koepke, J.
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New benchmarks in the modelling of X-ray atomic form factors Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-06-02 Thorkildsen, G.
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Crystallography of homophase twisted bilayers: coincidence, union lattices and space groups Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-06-02 Gratias, D., Quiquandon, M.
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Fourier-synthesis approach for static charge-density reconstruction from theoretical structure factors of CaB6 Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-05-05 Bergner, C., Grin, Y., Wagner, F.R.
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Boris Gruber's contributions to mathematical crystallography Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-05-05 Hans Grimmer
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Revisited relativistic Dirac–Hartree–Fock X-ray scattering factors. II. Chemically relevant cations and selected monovalent anions for atoms with Z = 3–112 Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-03-31 Shiroye Olukayode, Charlotte Froese Fischer, Anatoliy Volkov
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Parallelohedra, old and new Acta Crystallogr. A Found. Adv. (IF 1.8) Pub Date : 2023-03-31 Marjorie Senechal, Jean E. Taylor