MaXrd updated with emphasis on model construction and reciprocal-space simulations

Stian Penev Ramsnes,Helge Bøvik Larsen,Gunnar Thorkildsen

JOURNAL OF APPLIED CRYSTALLOGRAPHY（2020）

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摘要

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).

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关键词

Mathematica,MaXrd,inclusion compounds,host-guest systems,simulations

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