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Output details

15 - General Engineering

Nottingham Trent University

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Output 32 of 56 in the submission

Article title

Many competing ceria (110) oxygen vacancy structures: From small to large supercells

Type

D - Journal article

DOI

10.1063/1.4723867

Title of journal

The Journal of Chemical Physics

Article number

Volume number

137

Issue number

First page of article

044705

ISSN of journal

00219606

Year of publication

2012

URL

Number of additional authors

Additional information

Addressed controversies regarding the structure of a key defect on the industrially relevant CeO2(110) surface. Featured in invited international conference talks (Theory and Applications of Computational Chemistry TACC 2012 Pavia Sept (2012) http://www.tacc2012.org/ and Korea-Sweden Strategic Research Workshop, Seoul June 2013) and further funding (“Vetenskapsrådet” grant 2012-3906 2,700,000SKr, and 24,000Euro Hanse-Wissenschaftskolleg fellowship). Also addressed problems with computational methods, extending methodology proposed by myself (invited review Castleton et al. Modelling Simul. Mater. Sci. Eng. 17 (2009) 084003) and since used by >20 groups worldwide, examples: Phys. Rev. B , 85, 195460 (2012), 85, 064106 (2012); 86, 045112 (2012); 84, 075120 (2011)

Interdisciplinary

Cross-referral requested

Research group

None

Proposed double-weighted

Double-weighted statement

Reserve for a double-weighted output

Non-English

English abstract