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Ab initio determination of the electron affinities of DNA and RNA nucleobases

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Ab initio determination of the electron affinities of DNA and RNA nucleobases

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dc.contributor.author Roca Sanjuán, Daniel
dc.contributor.author Merchán Bonete, Manuela
dc.contributor.author Serrano Andrés, Luis
dc.contributor.author Rubio Mas, María Mercedes
dc.date.accessioned 2010-05-14T10:27:50Z
dc.date.available 2010-05-14T10:27:50Z
dc.date.issued 2008
dc.identifier.citation ROCA SANJUÁN, Daniel ; MERCHÁN, Manuela ; SERRANO ANDRÉS, Luis ; RUBIO, Mercedes ; Ab initio determination of the electron affinities of DNA and RNA nucleobases. En: Journal of Chemical Physics, 2008, vol. 129 en
dc.identifier.uri http://hdl.handle.net/10550/2397
dc.description.abstract High-level quantum-chemical ab initio coupled-cluster and multiconfigurational perturbation methods have been used to compute the vertical and adiabatic electron affinities of the five canonical DNA and RNA nucleobases: uracil, thymine, cytosine, adenine, and guanine. The present results aim for the accurate determination of the intrinsic electron acceptor properties of the isolated nucleic acid bases as described by their electron affinities, establishing an overall set of theoretical reference values at a level not reported before and helping to rule out less reliable theoretical and experimental data and to calibrate theoretical strategies. en_US
dc.language.iso en en
dc.subject Ab initio calculations ; Coupled cluster calculations ; DNA ; Electron affinity ; Macromolecules ; Molecular biophysics ; Perturbation theory en
dc.title Ab initio determination of the electron affinities of DNA and RNA nucleobases en
dc.type journal article es_ES
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.2958286 en
dc.type.hasVersion VoR es_ES
dc.identifier.url http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000129000009095104000001&idtype=cvips&prog=normal&doi=10.1063/1.2958286 en

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