Nudged Elastic Band Method for Molecular Reactions Using Energy-Weighted Springs Combined with Eigenvector Following

The climbing image nudged elastic band method (CI-NEB) is used to identify reaction coordinates and to find saddle points representing transition states of reactions. It can make efficient use of parallel computing as the calculations of the discretization points, the so-called images, can be carrie...

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Bibliographic Details

Published in:	Journal of chemical theory and computation Vol. 17; no. 8; p. 4929
Main Authors:	Ásgeirsson, Vilhjálmur, Birgisson, Benedikt Orri, Bjornsson, Ragnar, Becker, Ute, Neese, Frank, Riplinger, Christoph, Jónsson, Hannes
Format:	Journal Article
Language:	English
Published:	10.08.2021
ISSN:	1549-9626, 1549-9626
Online Access:	Get more information
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