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First principles modelling of free-radical polymerisation kinetics

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dc.contributor.authorNoble, Ben
dc.contributor.authorCoote, Michelle
dc.date.accessioned2015-12-10T23:04:07Z
dc.date.issued2013
dc.date.updated2016-02-24T10:25:45Z
dc.description.abstractComputational quantum chemistry can make valuable contributions to modelling and improving free radical polymerisation. At a microscopic level, it can assist in establishing reaction mechanisms and structure-reactivity trends; at a macroscopic level it ca
dc.identifier.issn0144-235X
dc.identifier.urihttp://hdl.handle.net/1885/62234
dc.publisherTaylor & Francis Group
dc.sourceInternational Reviews in Physical Chemistry
dc.subjectKeywords: density functional theory; free-radical copolymerisation; kinetic modelling; molecular orbital calculations; poly(vinyl chloride) defect structures; quantum chemistry; radical polymerisation; reversible addition fragmentation chain transfer (RAFT) polymer
dc.titleFirst principles modelling of free-radical polymerisation kinetics
dc.typeJournal article
local.bibliographicCitation.issue3
local.bibliographicCitation.lastpage513
local.bibliographicCitation.startpage467
local.contributor.affiliationNoble, Ben, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationCoote, Michelle, College of Physical and Mathematical Sciences, ANU
local.contributor.authoruidNoble, Ben, u4524714
local.contributor.authoruidCoote, Michelle, u4031074
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.absfor030305 - Polymerisation Mechanisms
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
local.identifier.ariespublicationu4005981xPUB679
local.identifier.citationvolume32
local.identifier.doi10.1080/0144235X.2013.797277
local.identifier.scopusID2-s2.0-84880936415
local.identifier.thomsonID000322151300004
local.type.statusPublished Version

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