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Cited by 21,620

The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.

A climbing image nudged elastic band method for finding saddle points and minimum energy paths

Henkelman, Graeme, Uberuaga, Blas P., Jónsson, Hannes·2000·The Journal of Chemical Physics

Abstract

A modification of the nudged elastic band method for finding minimum energy paths is presented. One of the images is made to climb up along the elastic band to converge rigorously on the highest saddle point. Also, variable spring constants are used to increase the density of images near the top of the energy barrier to get an improved estimate of the reaction coordinate near the saddle point. Applications to CH4 dissociative adsorption on Ir(111) and H2 on Si(100) using plane wave based density functional theory are presented.

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Crossref · 10.1063/1.1329672

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Metadata

Authors
Henkelman, G., Uberuaga, B. P., & Jónsson, H.
Venue
The Journal of Chemical Physics
Published
2000-12-08
Volume
113
Issue
22
Pages
9901-9904
ISSN
  • 0021-9606 (ISSN-L)
  • 1089-7690
OpenAlex
W2122427541
Cited by
21,620
References
2
FWCI
12.09
Type
journal article
Language
en
Open access
closed

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