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Structure prediction of crystals, surfaces and nanoparticles

Woodley, Scott M., Day, Graeme M. and Catlow, R. 2020. Structure prediction of crystals, surfaces and nanoparticles. Philosophical Transactions A: Mathematical, Physical and Engineering Sciences 378 (2186) , 20190600. 10.1098/rsta.2019.0600

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We review the current techniques used in the prediction of crystal structures and their surfaces and of the structures of nanoparticles. The main classes of search algorithm and energy function are summarized, and we discuss the growing role of methods based on machine learning. We illustrate the current status of the field with examples taken from metallic, inorganic and organic systems. This article is part of a discussion meeting issue ‘Dynamic in situ microscopy relating structure and function’.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Cardiff Catalysis Institute (CCI)
Publisher: Royal Society, The
ISSN: 1364-503X
Date of First Compliant Deposit: 11 November 2020
Date of Acceptance: 19 June 2020
Last Modified: 20 Jan 2021 15:48

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