1 L a and 1 L b States of Indole and Azaindole: Is Density Functional Theory Inadequate?

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dc.contributor.authorArulmozhiraja, Sundaram
dc.contributor.authorCoote, Michelle
dc.date.accessioned2015-12-10T23:06:10Z
dc.date.issued2012
dc.date.updated2015-12-10T08:51:47Z
dc.description.abstractThe applicability of time-dependent density functional theory (TD-DFT) is tested in describing1La and1Lb π-π*states in indole, azaindole, indene, and benzimidazole. Several density functionals including popular three hybrid functionals (B3LYP, PBE0, and
dc.identifier.issn1549-9618
dc.identifier.urihttp://hdl.handle.net/1885/62652
dc.publisherAmerican Chemical Society
dc.sourceJournal of Chemical Theory and Computation (JCTC)
dc.title1 L a and 1 L b States of Indole and Azaindole: Is Density Functional Theory Inadequate?
dc.typeJournal article
local.bibliographicCitation.issue2
local.bibliographicCitation.lastpage584
local.bibliographicCitation.startpage575
local.contributor.affiliationArulmozhiraja, Sundaram, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationCoote, Michelle, College of Physical and Mathematical Sciences, ANU
local.contributor.authoremailu4031074@anu.edu.au
local.contributor.authoruidArulmozhiraja, Sundaram, u4633119
local.contributor.authoruidCoote, Michelle, u4031074
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor030305 - Polymerisation Mechanisms
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
local.identifier.absseo860606 - Plastics in Primary Forms
local.identifier.ariespublicationU4217927xPUB721
local.identifier.citationvolume8
local.identifier.doi10.1021/ct200768b
local.identifier.scopusID2-s2.0-84857080564
local.identifier.thomsonID000300141600020
local.identifier.uidSubmittedByU4217927
local.type.statusPublished Version

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