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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 and cl...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2019
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6327187/ https://www.ncbi.nlm.nih.gov/pubmed/30713711 http://dx.doi.org/10.1107/S205225251801686X |