傅里叶变换
堆积
衍射
移相器
光学
结晶学
格子(音乐)
布拉格定律
晶体结构
材料科学
X射线晶体学
物理
相(物质)
Crystal(编程语言)
分子物理学
计算机科学
化学
核磁共振
量子力学
程序设计语言
声学
作者
J P J Chen,K Pande,J J Donatelli,A V Martin,K Ayyer,H N Chapman,R Bean,K E Schmidt,R A Kirian
标识
DOI:10.1016/j.ultramic.2023.113728
摘要
One of the brilliant ideas of John Spence when he saw the first diffraction patterns from the Linac Coherent Light Source was that one could solve the crystallographic phase problem by utilising the intensities between Bragg peaks. Because these intensities are due to the Fourier transform of the shape of the crystal, the approach came to be known as “shape-transform phasing.” Shape-transform phasing was developed over the next ten years and formed the basis for many other interesting ideas and pursuits. Here we describe the current best implementation of the original idea using a lattice occupancy formalism and show that certain types of crystal defects can also be modelled via this approach, allowing the molecular structure to be recovered from the additional information offered by the inter-Bragg intensities from these crystal defects.
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