An efficient method for computing the binding energy of an adsorbed molecule within a periodic approach. The application to vinyl fluoride at rutile TiO2(110) surface

File(s)

Harrison, N - An efficient method.pdf (505.52 KB)

Accepted version

Show more

Author(s)

Scaranto, J

Mallia, G

Harrison, NM

Type

Journal Article

Date Issued

2011-05-01

URI

http://hdl.handle.net/10044/1/9921

DOI

http://dx.doi.org/10.1016/j.commatsci.2011.02.011

ISSN

0927-0256

Publisher

ELSEVIER SCIENCE BV

Start Page

2080

End Page

2086

Journal / Book Title

COMPUTATIONAL MATERIALS SCIENCE

Volume

50

Issue

7

Copyright Statement

© 2011 Published by Elsevier B.V. All rights reserved. .“NOTICE: this is the author’s version of a work that was accepted for publication in Computational materials science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in COMPUTATIONAL MATERIALS SCIENCE, [Vol. 50, Issue 7, (2011] DOI 10.1016/j.commatsci.2011.02.011”.

License URL

http://www.rioxx.net/licenses/all-rights-reserved

Identifier

http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=000290650200016&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202