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MaXrd updated with emphasis on model construction and reciprocal‐space simulations
Author(s) -
Ramsnes Stian Penev,
Larsen Helge Bøvik,
Thorkildsen Gunnar
Publication year - 2020
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s160057672001328x
Subject(s) - reciprocal , emphasis (telecommunications) , reciprocal lattice , space (punctuation) , computer science , diffraction , physics , optics , telecommunications , philosophy , linguistics , operating system
A major revision of the Mathematica X‐ray Diffraction Package ( MaXrd ) has been undertaken, where developments have focused upon construction of crystal structure models, in particular host–guest systems, and subsequent simulations of reciprocal space through the external programs DISCUS and DIFFUSE ( ZMC ).