Linking the atomistic scale and the mesoscale: molecular orbital and solid state packing calculations on poly( p-phenylene)

Rabias, I; Langlois, C; Provata, A; Howlin, B; Theodorou, D

dc.contributor.author	Rabias, I	en
dc.contributor.author	Langlois, C	en
dc.contributor.author	Provata, A	en
dc.contributor.author	Howlin, B	en
dc.contributor.author	Theodorou, D	en
dc.date.accessioned	2014-03-01T01:51:35Z
dc.date.available	2014-03-01T01:51:35Z
dc.date.issued	2002	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/26367
dc.subject	Band Gap	en
dc.subject	Crystal Structure	en
dc.subject	Electronic Properties	en
dc.subject	Molecular Mechanics	en
dc.subject	lennard jones	en
dc.subject	Molecular Orbital	en
dc.title	Linking the atomistic scale and the mesoscale: molecular orbital and solid state packing calculations on poly( p-phenylene)	en
heal.type	journalArticle	en
heal.identifier.primary	10.1016/S0032-3861(01)00587-0	en
heal.identifier.secondary	http://dx.doi.org/10.1016/S0032-3861(01)00587-0	en
heal.publicationDate	2002	en
heal.abstract	The energies and structures of neutral benzenoid and neutral quinonoid polyphenylenes in the gas phase were calculated at the ab initio and semi-empirical levels for oligomers containing up to 11 rings as a function of the torsion angles between consecutive aromatic rings. In the gas-phase poly(p-phenylene) (PPP) simulations, a transition to the aromatic benzenoid structure occurs in the centre of	en
heal.journalName	Polymer	en
dc.identifier.doi	10.1016/S0032-3861(01)00587-0	en