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.
Preview |
Text
CRYSTAL_STRUCTURE_PREDICTION_accepted.pdf - Accepted Version Download (1MB) | Preview |
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 |
Archive Staff Only
View Item |