Structure prediction of crystals, surfaces and nanoparticles

Woodley, Scott M., Day, Graeme M. and Catlow, R. ORCID: https://orcid.org/0000-0002-1341-1541 2020. Structure prediction of crystals, surfaces and nanoparticles. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 378 (2186) , 20190600. 10.1098/rsta.2019.0600

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Abstract

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) Advanced Research Computing @ Cardiff (ARCCA)
Publisher:	The Royal Society
ISSN:	1364-503X
Date of First Compliant Deposit:	11 November 2020
Date of Acceptance:	19 June 2020
Last Modified:	17 Nov 2024 18:30
URI:	https://orca.cardiff.ac.uk/id/eprint/136258

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