X-ray diffraction data as a source of the vibrational free-energy contribution in polymorphic systems

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...

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Bibliographic Details
Main Authors: Phillip Miguel Kofoed, Anna A. Hoser, Frederik Diness, Silvia C. Capelli, Anders Østergaard Madsen
Format: Article
Language:English
Published: International Union of Crystallography 2019-07-01
Series:IUCrJ
Subjects:
conformational polymorphs
vibrational contributions to free energy
lattice dynamical models
ADPs refinement
DFT calculations
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2052252519003014

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http://scripts.iucr.org/cgi-bin/paper?S2052252519003014

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