Low-Energy Transformation Pathways between Naphthalene Isomers

Low-Energy Transformation Pathways between Naphthalene Isomers

The transformation pathways between low-energy naphthalene isomers are studied by investigating the topology of the energy landscape of this astrophysically relevant molecule. The threshold algorithm is used to identify the minima basins of the isomers on the potential energy surface of the system a...

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Bibliographic Details
Main Authors:	Grégoire Salomon, Nathalie Tarrat, J. Christian Schön, Mathias Rapacioli
Format:	Article
Language:	English
Published:	MDPI AG 2023-07-01
Series:	Molecules
Subjects:	naphthalene isomerization threshold algorithm density functional based tight binding DFTB disconnectivity tree polycyclic aromatic hydrocarbon PAH
Online Access:	https://www.mdpi.com/1420-3049/28/15/5778

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