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dc.contributor.authorAbburu, Sailesh
dc.contributor.authorVenkatraman, Vishwesh
dc.contributor.authorAlsberg, Bjørn Kåre
dc.date.accessioned2019-01-21T08:26:22Z
dc.date.available2019-01-21T08:26:22Z
dc.date.created2016-01-06T13:49:30Z
dc.date.issued2016
dc.identifier.citationRSC Advances. 2016, 6 3661-3670.nb_NO
dc.identifier.issn2046-2069
dc.identifier.urihttp://hdl.handle.net/11250/2581372
dc.description.abstractAn evolutionary de novo design method is presented to fine-tune the excitation energies of molecules calculated using time-dependent density functional theory (TD-DFT). The approach is applied to a π-conjugated molecular system, azobenzene. The excitation energies for all the molecules generated by the evolutionary design scheme were computed at TD-DFT level on multiple supercomputing clusters. A software developed in-house was used to automatically set up the TD-DFT calculations and exploit the advantages of parallelization and thereby speed up the process of obtaining results for the evolutionary de novo program. Our proposed optimisation scheme is able to propose new azobenzene structures with significant decrease in excitation energies.nb_NO
dc.language.isoengnb_NO
dc.publisherRoyal Society of Chemistrynb_NO
dc.titleTD-DFT based fine-tuning of molecular excitation energies using evolutionary algorithmsnb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.description.versionpublishedVersionnb_NO
dc.source.pagenumber3661-3670nb_NO
dc.source.volume6nb_NO
dc.source.journalRSC Advancesnb_NO
dc.identifier.doi10.1039/c5ra22800j
dc.identifier.cristin1307076
dc.relation.projectNotur/NorStore: NN9246Knb_NO
dc.relation.projectNorges forskningsråd: 205273nb_NO
dc.description.localcodeThis article will not be available due to copyright restrictions (c) 2016 by Royal Society of Chemistrynb_NO
cristin.unitcode194,66,25,0
cristin.unitnameInstitutt for kjemi
cristin.ispublishedtrue
cristin.fulltextoriginal
cristin.qualitycode1


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