Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 2(23), p. 1500-1509, 2021
DOI: 10.1039/d0cp05447j
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Aggregation of coronene: the effect of carboxyl and amine functional groups
Journal article published in 2020 by
Cátia Filipa Oliveira Correia 
,
Jorge M. C. Marques ,
Massimiliano Bartolomei,
Fernando Pirani,
Ermelinda Maçôas ,
Jose Gaspar-Martinho
,
Jorge M. C. Marques ,
Massimiliano Bartolomei,
Fernando Pirani,
Ermelinda Maçôas ,
Jose Gaspar-Martinho
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Abstract
Global optimization reveals that aggregation is enhanced for coronene substituted with carboxylic and amine groups, which is due to the influence of weak hydrogen bonds and stronger electrostatic contributions.