Exploring transition state structures for intramolecular pathways by the artificial force induced reaction method

Finding all required transition state (TS) structures is an important but hard task in theoretical study of complex reaction mechanisms. In the present article, an efficient automated TS search method, artificial force induced reaction (AFIR), was extended to intramolecular reactions. The AFIR metho...

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Veröffentlicht in:	Journal of computational chemistry 2014-01, Vol.35 (2), p.166-173
Hauptverfasser:	Maeda, Satoshi, Taketsugu, Tetsuya, Morokuma, Keiji
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemistry Cobalt Molecules potential energy surface transition state reaction path artificial force induced reaction
Online-Zugang:	Volltext
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