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15 - General Engineering

Nottingham Trent University

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Output 5 of 56 in the submission

Article title

B3LYP calculations of cerium oxides

Type

D - Journal article

DOI

10.1063/1.3253795

Title of journal

The Journal of Chemical Physics

Article number

Volume number

132

Issue number

First page of article

054110

ISSN of journal

00219606

Year of publication

2010

URL

Number of additional authors

Additional information

Tested and assessed aspects of computational methods for industrially important cerium oxides, featured in invited talks at 8th European Conference on Computational Chemistry 25-28 Aug 2010, Lund Sweden, 2010 http://www.certh.gr/B1613028.en.aspx and Theory and Applications of Computational Chemistry - TACC 2012 Pavia 3-7th Sept (2012) 2012 http://www.tacc2012.org/. Used to justify method work done by several groups worldwide, eg. Eur. J. Inorg. Chem. 2013, 2432 (2013); J. Comp. Chem. 32, 620 (2010); J. Phys. Chem. C 114, 21411 (2010); Phys. Chem. Chem. Phys. 13, 22 (2011). Also used to support further funding: “Vetenskapsrådet” grant 2012-3906 worth 2,700,000SKr, and 24,000Euro Hanse-Wissenschaftskolleg fellowship.

Interdisciplinary

Cross-referral requested

Research group

None

Proposed double-weighted

Double-weighted statement

Reserve for a double-weighted output

Non-English

English abstract