fragment orientation 1heavy atoms 1partial-structure method 1residual reflection intensities 1small-molecule crystallography 1
From the 1 of 2 linked papers with an AI index.
2 papers
physics.comp-ph2026
A Showcase of Using the Partial-Structure R1 to Assemble Small-Molecule Crystal Structures
Xiaodong Zhang
The paper demonstrates how the partial-structure R1 (pR1) method can be used to assemble small‑molecule crystal structures by orienting and placing fragments, especially handling h…
cond-mat.mtrl-sci2024
Case Studies of Using the Partial-Structure R1 and the Single-Atom R1 to Assemble Small-Molecule Crystal Structures
Xiaodong Zhang
This paper demonstrates how pre-knowledge of a crystal structure, including the constituent fragments, the atomic connectivity, and the approximate bond lengths, etc., can be utili…