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Manuscript title: Stability and Optical Absorption of a ComprehensiveVirtual Library ofMinimal Eumelanin Oligomer Models

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.202106289

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DC FieldValueLanguage
dc.contributor.authorBlancafort, Lluís-
dc.coverage.spatialES Girona-
dc.date.accessioned2021-10-03T17:01:20Z-
dc.date.available2021-10-03T17:01:20Z-
dc.date.created2021-10-03T19:01:17.647+02:00-
dc.date.issued2021-10-03T19:01:17.647+02:00-
dc.identifier.urihttps://iochem.udg.edu:8443/browse/handle/100/3453-
dc.descriptionox0-
dc.publisherUniversitat de Girona-
dc.publisherHuaiyin Normal Universtiy-
dc.relationOriginal title: Stability and Optical Absorption of a ComprehensiveVirtual Library ofMinimal Eumelanin Oligomer Models DOI: 10.1002/anie.202106289 Journal: Angew. Chem. Int. Ed.-
dc.relation.ispartofhttp://dx.doi.org/10.19061/iochem-bd-4-34-
dc.relation.urihttp://dx.doi.org/10.1002/anie.202106289-
dc.rightsCC BY 4.0 (c) UdG, 2021-
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/-
dc.subjectVirtual library-
dc.subjectOptical properties-
dc.subjectMelanin-
dc.subjectStructure-property relationships-
dc.title/cyc//cyc ox0 s_cyc_12_34_0_x00-000-
dc.typedataset-
dc.date.updated2021-10-03T17:01:19Z-
cml.program.nameGaussianen
cml.program.version16en
cml.program.otherES64L-G16RevC.01en
cml.methodRCAM-B3LYPen
cml.methodTD-FCen
cml.basisset6-311G(D,P)en
cml.multiplicity1en
cml.spintypeRestricteden
cml.shelltypeCloseden
cml.charge0en
cml.energy.value-1025.8902229en
cml.energy.unitsEhen
cml.formula.genericC16H10N2O4en
cml.calculationtypeGeometry optimization Minimumen
cml.hassolventtrueen
cml.hasvibrationalfrequenciesfalseen
cml.numberofjobs2en
cml.hasmolecularorbitalsfalseen
Appears in Collections:dhi_dimers_pub - DOI: 10.19061/iochem-bd-4-34



Please use this identifier to cite or link to this item: https://iochem.udg.edu:8443/browse/handle/100/3453

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