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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Vydané v:	Journal of chemical theory and computation Ročník 17; číslo 8; s. 4929
Hlavní autori:	Ásgeirsson, Vilhjálmur, Birgisson, Benedikt Orri, Bjornsson, Ragnar, Becker, Ute, Neese, Frank, Riplinger, Christoph, Jónsson, Hannes
Médium:	Journal Article
Jazyk:	English
Vydavateľské údaje:	10.08.2021
ISSN:	1549-9626, 1549-9626
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