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Ab initio determination of the ionization potentials of DNA and RNA nucleobases

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Ab initio determination of the ionization potentials of DNA and RNA nucleobases

dc.contributor.author	Roca Sanjuán, Daniel
dc.contributor.author	Rubio Mas, María Mercedes
dc.contributor.author	Merchán Bonete, Manuela
dc.contributor.author	Serrano Andrés, Luis
dc.date.accessioned	2010-05-06T09:19:35Z
dc.date.available	2010-05-06T09:19:35Z
dc.date.issued	2006
dc.identifier.uri	http://hdl.handle.net/10550/2383
dc.language.iso	en	en
dc.relation	http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000125000008084302000001&idtype=cvips&prog=normal&doi=10.1063/1.2336217	en
dc.source	ROCA SANJUAN, Daniel ; RUBIO, Mercedes , MERCHAN, Manuela ; SERRANO-ANDRÉS, Luis. Ab initio determination of the ionization potentials of DNA and RNA nucleobases. En: Journal of Chemical Physics, 2006, vol. 125	en
dc.subject	DNA ; Macromolecules ; Ionisation potential ; Photoelectron spectra ; Molecular biophysics ; Ab initio calculations ; Coupled cluster calculations ; Perturbation theory	en
dc.title	Ab initio determination of the ionization potentials of DNA and RNA nucleobases	en
dc.type	info:eu-repo/semantics/article	en
dc.type	info:eu-repo/semantics/publishedVersion	en
dc.subject.unesco	UNESCO::FÍSICA::Química física	en
dc.identifier.doi	10.1063/1.2336217	en
dc.description.abstractenglish	Quantum chemical high level ab initio coupled-cluster and multiconfigurational perturbation methods have been used to compute vertical and adiabatic ionization potentials of the five canonical DNA and RNA nucleobases: uracil, thymine, cytosine, adenine, and guanine. Several states of their cations have been also calculated. The present results represent a systematic compendium of these magnitudes, establishing theoretical reference values at a level not reported before, calibrating computational strategies, and guiding the assignment of the features in the experimental photoelectron spectra.	en
dc.description.private	Daniel.Roca@uv.es Mercedes.Rubio@uv.es Manuela.Merchan@uv.es Luis.Serrano@uv.es	en