Topological coordination numbers and coordination reciprocity from electron-density distributions [0.03%]
电子密度分布决定的拓扑配位数和互配性
Frank R Wagner,Riccardo Freccero,Yuri Grin
Frank R Wagner
Triangulated surface data sets of quantum theory of atoms in molecules (QTAIM) interatomic surfaces have been employed to calculate solid angles subtended at the nuclear positions by each diatomic contact surface. On this basis, topological...
A note on the relation of anisotropic peak broadening with lattice symmetry in powder diffraction [0.03%]
有关粉晶衍射中各向异性峰展宽与点阵对称性关系的注记
Piotr Fabrykiewicz
Piotr Fabrykiewicz
A bridge is established between the Gregorkiewitz & Boschetti [Acta Cryst. (2024), A80, 439-445] and Stephens [J. Appl. Cryst. (1999), 32, 281-289] formalisms of anisotropic peak broadening in powder diffraction. The paper by Gregorkiewitz ...
The phase-seeding method for solving non-centrosymmetric crystal structures: a challenge for artificial intelligence [0.03%]
解决非心对称晶体结构的相位播种法：人工智能面临的挑战
Benedetta Carrozzini,Liberato De Caro,Cinzia Giannini et al.
Benedetta Carrozzini et al.
The overall crystallographic process involves acquiring experimental data and using crystallographic software to find the structure solution. Unfortunately, while diffracted intensities can be measured, the corresponding phases - needed to ...
International Union of Crystallography
International Union of Crystallography
The report of the Executive Committee for 2023 is presented. Keywords: Executive Committee; IUCr; Internatio...
Isabel Usón,Regine Herbst-Irmer
Isabel Usón
In memory of George Sheldrick. Keywords: George Sheldrick; SHELX; obituary.
Distinguishing isotropic and anisotropic signals for X-ray total scattering using machine learning [0.03%]
基于机器学习区分X射线全散射的各向同性和各向异性信号
Danielle N Alverson,Daniel Olds,Megan M Butala
Danielle N Alverson
Understanding structure-property relationships is essential for advancing technologies based on thin films. X-ray pair distribution function (PDF) analysis can access relevant atomic structure details spanning local-, mid- and long-range st...
Helical substructures of 4D constructions that determine the structure of α-helices [0.03%]
确定α-螺旋结构的4D构建的螺旋亚基结构
Alexander Talis
Alexander Talis
In a 4D polytope {3, 3, 5}, a 40-vertex toroidal helix is selected that unites the vertices of two orbits of the axis 20/9 with the angle of rotation 9 × 360°/20 = 162°. Symmetrization of this helix allows one to select in the 3D spheric...
Sven Lidin,Malcolm J Cooper,Itziar Echeverria et al.
Sven Lidin et al.
Sine Larsen, former President and former General Secretary and Treasurer of the IUCr, is remembered. Keywords: ...
Shekhar C Mande,Tej P Singh
Shekhar C Mande
Obituary for Rajagopala Chidambaram. Keywords: International Union of Crystallography; diamond anvil cells; ...
Isogonal 1-periodic polycatenanes (chains). Transitivity and intransitivity of links [0.03%]
等角度的1周期多 catenane（链）. 链接的传递性与非传递性
Michael O&#x;Keeffe,Michael M J Treacy
Michael O&#x;Keeffe
A systematic description of 1-periodic polycatenanes is given. The description uses piecewise-linear embeddings (straight edges) and is limited to structures with symmetry-related vertices (isogonal). Components linked are polygons, includi...