Transforming Computed Energy Landscapes into Experimental Realities: The Role of Structural Rugosity.
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ABSTRACT:
SUBMITTER: Montis R
PROVIDER: S-EPMC7693212 | biostudies-literature | 2020 Nov
REPOSITORIES: biostudies-literature
Publications
Transforming Computed Energy Landscapes into Experimental Realities: The Role of Structural Rugosity.
Montis Riccardo R Davey Roger J RJ Wright Sarah E SE Woollam Grahame R GR Cruz-Cabeza Aurora J AJ
Angewandte Chemie (International ed. in English) 20200902 46
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. ...[more]
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