e1cc974a1eecfa9708c81bffca2df94c 1_s2.0_S0162013419306610_main.pdf 33b02b2651aab421ccab8a6c6844c8381622fa21 1_s2.0_S0162013419306610_main.pdf 5859a1f76d030c3718ce65367b309c2cee80374120d32827cd48df413bb2ee25 1_s2.0_S0162013419306610_main.pdf Title: Quantitative prediction of electronic absorption spectra of copper(II)–bioligand systems_ Validation and applications Subject: Journal of Inorganic Biochemistry, 204 (2020) 110953. doi:10.1016/j.jinorgbio.2019.110953 Keywords: Copper; Electronic absorption spectra; TD-DFT methods; Proteins; Author: Giuseppe Sciortino Creator: Elsevier CreationDate: Sun Mar 8 21:18:57 2020 CET ModDate: Sun Mar 8 21:18:57 2020 CET Tagged: no UserProperties: no Suspects: no Form: AcroForm JavaScript: no Pages: 11 Encrypted: no Page size: 595.276 x 793.701 pts Page rot: 0 File size: 2909971 bytes Optimized: yes PDF version: 1.7 name type encoding emb sub uni object ID ------------------------------------ ----------------- ---------------- --- --- --- --------- ZRXKFA+CharisSIL CID Type 0C Identity-H yes yes yes 1074 0 FQGEPP+CharisSIL Type 1C Custom yes yes yes 1048 0 RFNXMI+UniversLTStd Type 1C Custom yes yes yes 1049 0 XWCPWY+STIXGeneral-Regular Type 1C Custom yes yes yes 1050 0 PBSWNH+CharisSIL-Italic Type 1C Custom yes yes yes 1051 0 YANIEB+CharisSIL-Bold Type 1C Custom yes yes yes 1067 0 JTVNPG+CharisSIL-Italic CID Type 0C Identity-H yes yes yes 554 0 RJOCNV+STIXTwoMath Type 1 Custom yes yes no 42 0 YGKYHR+STIXTwoText Type 1 Custom yes yes no 45 0 KFDOGS+STIXTwoMath Type 1 Custom yes yes no 84 0 VRMYUW+STIXTwoText Type 1 Custom yes yes no 87 0 Jhove (Rel. 1.22.1, 2019-04-17) Date: 2023-09-07 02:31:43 CEST RepresentationInformation: 1_s2.0_S0162013419306610_main.pdf ReportingModule: PDF-hul, Rel. 1.12.1 (2019-04-17) LastModified: 2023-09-02 06:08:53 CEST Size: 2909971 Format: PDF Version: 1.7 Status: Well-Formed and valid SignatureMatches: PDF-hul MIMEtype: application/pdf Profile: Linearized PDF PDFMetadata: Objects: 1128 FreeObjects: 1 IncrementalUpdates: 1 DocumentCatalog: PageLayout: SinglePage PageMode: UseOutlines Language: en Outlines: Item: Title: Quantitative prediction of electronic absorption spectra of copper(II) bioligand systems: Validation and applications Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@11758f2a Children: Item: Title: Introduction Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@e720b71 Item: Title: Experimental and computational details Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@1b26f7b2 Children: Item: Title: Materials Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@491cc5c9 Item: Title: Spectroscopic methods Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@74ad1f1f Item: Title: Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@6a1aab78 Item: Title: Statistical analysis Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@462d5aee Item: Title: Results and discussion Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@69b0fd6f Children: Item: Title: Validation: optimization of the structures, and analysis of the spectra and benchmark data Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@757942a1 Item: Title: Applications: correlation between geometry and type of spectrum Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@4a87761d Item: Title: Applications: determination of the coordination of axial water Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@66d1af89 Item: Title: Applications: calculation of the spectrum of the Cu(II) HSA adduct Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@8646db9 Item: Title: Applications: calculation of the spectrum of Cu(II) PrP adducts Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@37374a5e Item: Title: Conclusions Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@4671e53b Item: Title: Declaration of competing interests Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@2db7a79b Item: Title: Acknowledgements Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@6950e31 Item: Title: Supplementary data Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@b7dd107 Item: Title: References Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@42eca56e Info: Title: Quantitative prediction of electronic absorption spectra of copper(II) bioligand systems_ Validation and applications Author: Giuseppe Sciortino Subject: Journal of Inorganic Biochemistry, 204 (2020) 110953. doi:10.1016/j.jinorgbio.2019.110953 Keywords: Copper; Electronic absorption spectra; TD-DFT methods; Proteins; Creator: Elsevier CreationDate: Sun Mar 08 21:18:57 CET 2020 ModDate: Sun Mar 08 21:18:57 CET 2020 ID: 0x252c54927394e1e27923e84e74df3f98, 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