X-ray diffraction data as a source of the vibrational free-energy contribution in polymorphic systems
In this contribution we attempt to answer a general question: can X-ray diffraction data combined with theoretical computations be a source of information about the thermodynamic properties of a given system? Newly collected sets of high-quality multi-temperature single-crystal X-ray diffraction dat...
Main Authors: | , , , , |
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Format: | Article |
Language: | English |
Published: |
International Union of Crystallography
2019-07-01
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Series: | IUCrJ |
Subjects: | |
Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2052252519003014 |