Beyond complementarity: a reverse-engineering framework for de novo crystal structure determination from EXAFS [0.03%]
超越互补性：从EXAFS反向工程推导从头晶体结构的框架
O Murat Ozkendir,Selen Gunaydin
O Murat Ozkendir
This work introduces reverse EXAFS analysis (REA), a novel, ab initio framework that transforms extended X-ray absorption fine structure (EXAFS) spectroscopy from a complementary local probe into a primary tool for de novo crystal structure...
John R Helliwell
John R Helliwell
This article presents a review of the landscape of Open Science development and its relevance to crystallography. As open as possible as closed as necessary is the model for Open Science as commended by the UK and China. Mainland Europe req...
From atoms to a data bank: optimizing transferability of electron-density symmetry [0.03%]
从原子到数据库——优化电子密度对称性转移性
Paulina Maria Rybicka,Marta Kulik,Vladislav Ignat&#x;ev et al.
Paulina Maria Rybicka et al.
The multipole model provides a significantly improved description of electron density compared with the spherical atom approximation and is widely applied in the crystallographic refinement of X-ray diffraction data. The multipolar atom typ...
Twenty-Sixth General Assembly and International Congress of Crystallography, Melbourne, Australia, 22-29 August 2023 [0.03%]
第二十六届国际结晶学大会（澳大利亚墨尔本，2023年8月22-29日）
International Union of Crystallography
International Union of Crystallography
A report of the Twenty-Sixth General Assembly and International Congress of Crystallography is given. Keywords: ...
MIDAS: a quantitative framework for high-energy diffraction microscopy. Part II: accuracy, robustness and best practices [0.03%]
高能衍射显微术的量化框架——灵敏度、鲁棒性以及最佳实施策略
Hemant Sharma,Jun Sang Park,Sarvjit Shastri et al.
Hemant Sharma et al.
The increasing complexity of in situ high-energy diffraction microscopy (HEDM) experiments demands a quantitative understanding of the data analysis pipeline to ensure reproducible science. However, the influence of key analysis parameters ...
MIDAS: a methodological framework for high-speed high-energy diffraction microscopy data reduction. Part I: methodology [0.03%]
MIDAS：高能 diffraction microscopy 图数据处理方法框架。第一部分：方法学
Hemant Sharma,Jun Sang Park,Peter Kenesei
Hemant Sharma
The inversion of large-scale diffraction datasets from modern synchrotron sources presents a fundamental challenge in computational crystallography. This paper presents a unified algorithmic framework for the analysis of both near-field (mo...
Renormalization techniques for inflation systems and some of their applications [0.03%]
重整化技术在通胀系统中的应用
Michael Baake,Franz Gähler,Anna Klick et al.
Michael Baake et al.
Exact renormalization techniques are important and powerful, particularly for inflation-generated systems. We review recent results in this direction. We recall the necessary notions for inflation systems and show the renormalization princi...
Symmetries of a dynamical system arising from a biquadratic number field [0.03%]
源自双二次数域的动态系统中的对称性问题
Kurt Anthony C de Los Santos,Mark L Loyola,Eden Delight P Miro
Kurt Anthony C de Los Santos
We investigate the symmetries of a symbolic dynamical system (Xk, ΓK) of number-theoretic origin. Specifically, we analyze the shift space Xk, defined as the closure of the set Vk of k-free points within the ring of integers {/cal O}_{K} o...
D G Stepenshchikov,A D Pavlushin
D G Stepenshchikov
We propose a novel geometric characterization method for flat-faceted crystals bounded by a single simple crystallographic form - the rhombic dodecahedron. The approach utilizes distances between six pairs of parallel facets and the lengths...
New algorithm for generating all coincidence-site lattices of the cubic crystal system [0.03%]
生成立方晶系所有位相关系点阵的新算法
Kazuaki Kawahara,Kazutoshi Inoue,Mitsuhiro Saito et al.
Kazuaki Kawahara et al.
Coincidence-site lattice (CSL) theory provides a fundamental framework for classifying commensurate crystal orientations and plays a central role in describing grain boundaries. In particular, Ranganathan's formula determines all CSL orient...