Coarse-graining the structure of polycyclic aromatic hydrocarbons clusters

Clusters of polycyclic aromatic hydrocarbons (PAHs) are essential components of soot and may concentrate a significant fraction of carbon matter in the interstellar medium. In this contribution, coarse-grained potentials are parameterized using all-atom reference data to model PAH molecules, such as...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2016, Vol.18 (20), p.13736-13740
Hauptverfasser:	Hernández-Rojas, J, Calvo, F, Wales, D J
Format:	Artikel
Sprache:	eng
Schlagworte:	Aggregates Carbon Chemical Sciences Clusters Flats Mathematical models or physical chemistry Polyallylamine hydrochloride Polycyclic aromatic hydrocarbons Substrates Theoretical and
Online-Zugang:	Volltext
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