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 |