Transforming Computed Energy Landscapes into Experimental Realities: The Role of Structural Rugosity

We exploit the possible link between structural surface roughness and difficulty of crystallisation. Polymorphs with smooth surfaces may nucleate and crystallise more readily than polymorphs with rough surfaces. The concept is applied to crystal structure prediction landscapes and reveals a promisin...

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Detalles Bibliográficos
Autores principales: Montis, Riccardo, Davey, Roger J., Wright, Sarah E., Woollam, Grahame R., Cruz‐Cabeza, Aurora J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: John Wiley and Sons Inc. 2020
Materias:
Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7693212/
https://www.ncbi.nlm.nih.gov/pubmed/32730676
http://dx.doi.org/10.1002/anie.202006939
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author Montis, Riccardo
Davey, Roger J.
Wright, Sarah E.
Woollam, Grahame R.
Cruz‐Cabeza, Aurora J.
author_facet Montis, Riccardo
Davey, Roger J.
Wright, Sarah E.
Woollam, Grahame R.
Cruz‐Cabeza, Aurora J.
author_sort Montis, Riccardo
collection PubMed
description We exploit the possible link between structural surface roughness and difficulty of crystallisation. Polymorphs with smooth surfaces may nucleate and crystallise more readily than polymorphs with rough surfaces. The concept is applied to crystal structure prediction landscapes and reveals a promising complementary way of ranking putative crystal structures.
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spelling pubmed-76932122020-12-11 Transforming Computed Energy Landscapes into Experimental Realities: The Role of Structural Rugosity Montis, Riccardo Davey, Roger J. Wright, Sarah E. Woollam, Grahame R. Cruz‐Cabeza, Aurora J. Angew Chem Int Ed Engl Communications We exploit the possible link between structural surface roughness and difficulty of crystallisation. Polymorphs with smooth surfaces may nucleate and crystallise more readily than polymorphs with rough surfaces. The concept is applied to crystal structure prediction landscapes and reveals a promising complementary way of ranking putative crystal structures. John Wiley and Sons Inc. 2020-09-02 2020-11-09 /pmc/articles/PMC7693212/ /pubmed/32730676 http://dx.doi.org/10.1002/anie.202006939 Text en © 2020 The Authors. Published by Wiley-VCH GmbH This is an open access article under the terms of the http://creativecommons.org/licenses/by/4.0/ License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
spellingShingle Communications
Montis, Riccardo
Davey, Roger J.
Wright, Sarah E.
Woollam, Grahame R.
Cruz‐Cabeza, Aurora J.
Transforming Computed Energy Landscapes into Experimental Realities: The Role of Structural Rugosity
title Transforming Computed Energy Landscapes into Experimental Realities: The Role of Structural Rugosity
title_full Transforming Computed Energy Landscapes into Experimental Realities: The Role of Structural Rugosity
title_fullStr Transforming Computed Energy Landscapes into Experimental Realities: The Role of Structural Rugosity
title_full_unstemmed Transforming Computed Energy Landscapes into Experimental Realities: The Role of Structural Rugosity
title_short Transforming Computed Energy Landscapes into Experimental Realities: The Role of Structural Rugosity
title_sort transforming computed energy landscapes into experimental realities: the role of structural rugosity
topic Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7693212/
https://www.ncbi.nlm.nih.gov/pubmed/32730676
http://dx.doi.org/10.1002/anie.202006939
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