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Transforming Computed Energy Landscapes into Experimental Realities - the Role of Structural Rugosity

Montis, Riccardo and Davey, Roger J. and Wright, Sarah E. and Woollam, Grahame and Cruz-Cabeza, Aurora J. (2020) Transforming Computed Energy Landscapes into Experimental Realities - the Role of Structural Rugosity. Angewandte Chemie (International ed. in English). ISSN 15213773

Abstract

We exploit the possible link between structural surface roughness and difficulty of crystallisation. Polymorphs with smooth surfaces may nucleate and crystallise easier 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.

Item Type: Article
Keywords: crystal structure prediction • crystallisation • surface rugosity • polymorphism
Date Deposited: 27 Aug 2020 00:45
Last Modified: 27 Aug 2020 00:45
URI: https://oak.novartis.com/id/eprint/42200

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