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dc.contributor.authorErbahar, Doğan
dc.contributor.authorBerber, Savaş
dc.contributor.authorErbahar, Dilek D.
dc.date.accessioned2019-12-09T06:51:59Z
dc.date.available2019-12-09T06:51:59Z
dc.date.issued2019en_US
dc.identifier.citationErbahar, D., Berber, S., & Erbahar, D. D. (2019). Sensing volatile organic compounds by phthalocyanines with metal centers: exploring the mechanism with measurements and modelling. In C. Bittencourt, C. Ewels, E. Llobet (Eds.), Nanoscale Materials for Warfare Agent Detection: Nanoscience for Security (pp. 33-45). Dordrecht: Springer. https://doi.org/10.1007/978-94-024-1620-6_3en_US
dc.identifier.isbn9789402416190
dc.identifier.isbn9789402416206
dc.identifier.isbn9789402416220
dc.identifier.issn1874-6489
dc.identifier.urihttp://dx.doi.org/10.1007/978-94-024-1620-6_3
dc.identifier.urihttps://hdl.handle.net/11376/3466
dc.descriptionErbahar, Doğan (Dogus Author) -- Conference full title: NATO Advanced Research Workshop on Nanoscale Materials for Warfare Agent Detection, NMWAD 2017, 13-17 February, Levi: Finland.en_US
dc.description.abstractAb initio density functional theory calculations can be used to study the electronic structure of phthalocyanines (Pcs) with different metal centers and functional groups as well as their interaction with selected organic analytes. Optimum adsorption site of the analytes can be interpreted in terms of the charge distribution of the frontier orbitals of Pc and that the Pc reactivity correlates well with the HOMO-LUMO gap. Calculated analyte-Pc interaction energies provide useful information about the suitability of specific Pc isomers to bind specific molecules, deciding about the suitability for sensing of organic pollutants in aqueous media.en_US
dc.language.isoengen_US
dc.publisherSpringeren_US
dc.identifier.doi10.1007/978-94-024-1620-6_3en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAb Initioen_US
dc.subjectChemical Sensoren_US
dc.subjectModelingen_US
dc.subjectOrganic Pollutantsen_US
dc.subjectPhthalocyanineen_US
dc.titleSensing volatile organic compounds by phthalocyanines with metal centers: exploring the mechanism with measurements and modellingen_US
dc.typebookParten_US
dc.relation.journalNanoscale Materials for Warfare Agent Detection: Nanoscience for Securityen_US
dc.departmentDoğuş Üniversitesi, Mühendislik Fakültesi, Makine Mühendisliği Bölümüen_US
dc.authoridhttps://orcid.org/0000-0002-8633-4284en_US
dc.identifier.startpage33en_US
dc.identifier.endpage45en_US
dc.relation.publicationcategoryKitap Bölümü - Uluslararasıen_US
dc.institutionauthorErbahar, Doğan


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