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Structure prediction of crystals, surfaces and nanoparticles

Woodley, SM; Day, GM; Catlow, R; (2020) Structure prediction of crystals, surfaces and nanoparticles. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences , 378 (2186) , Article 20190600. 10.1098/rsta.2019.0600. Green open access

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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'.

Type: Article
Title: Structure prediction of crystals, surfaces and nanoparticles
Location: England
Open access status: An open access version is available from UCL Discovery
DOI: 10.1098/rsta.2019.0600
Publisher version: https://doi.org/10.1098/rsta.2019.0600
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: crystals, structural chemistry, structure prediction
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10114555
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