A jumping crystal predicted with molecular dynamics and analysed with TLS refinement against powder diffraction data

A jumping crystal predicted with molecular dynamics and analysed with TLS refinement against powder diffraction data

By running a temperature series of molecular dynamics (MD) simulations starting from the known low-temperature phase, the experimentally observed phase transition in a `jumping crystal' was captured, thereby providing a prediction of the unknown crystal structure of the high-temperature phase a...

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Bibliographic Details
Main Authors: Jacco van de Streek, Edith Alig, Simon Parsons, Liana Vella-Zarb
Format: Article
Language:English
Published: International Union of Crystallography 2019-01-01
Series:IUCrJ
Subjects:
jumping crystals
molecular dynamics
phase transitions
TLS refinement
XRPD
Online Access:http://scripts.iucr.org/cgi-bin/paper?S205225251801686X

Internet

http://scripts.iucr.org/cgi-bin/paper?S205225251801686X

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