Solvation of coronene oligomers by para-H 2 molecules: the effects of size and shape

The stepwise solvation of various cationic coronene oligomers by para-hydrogen (p-H2) molecules was computationally investigated using a united-atom model for the p-H2 molecules and the Silvera-Goldman potential, together with a polarizable description for the interaction with the hydrocarbon molecu...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2020-06, Vol.22 (22), p.12465-12475
Hauptverfasser:	Calvo, F, Yurtsever, E
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical Sciences or physical chemistry Theoretical and
Online-Zugang:	Volltext
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