Publicação
Study of Low-energy Electron Collisions with Molecules of Biological Relevance
| datacite.subject.fos | Engenharia e Tecnologia::Outras Engenharias e Tecnologias | pt_PT |
| dc.contributor.advisor | Gorfinkiel, Jimena | |
| dc.contributor.advisor | Limão-Vieira, Paulo | |
| dc.contributor.author | Loupas, Alexandra Cristina Rodrigues | |
| dc.date.accessioned | 2020-02-26T10:51:00Z | |
| dc.date.available | 2020-02-26T10:51:00Z | |
| dc.date.issued | 2019 | |
| dc.date.submitted | 2019 | |
| dc.description.abstract | This thesis is focused on the application of the R-matrix method, as implemented in the UKRmol and UKRmol+ suites, to study low-energy electron collisions with three medium-sized molecules of biological relevance: para-benzoquinone, thiophene and alanine. Our goals for all the targets are mainly three: (i) to identify and characterize respective resonances; (ii) to calculate elastic and inelastic integral and elastic differential cross sections; and (iii) compare our results with the literature. To do so, we use several scattering models, choosing the most suitable on the basis of the characteristics being investigated: Static Exchange, Static Exchange plus Polarization and/or Close-Coupling approximation. Specially at higher energies, we find an unexpectedly large number of resonances for the three targets, most of them of core-excited and core-excited shape character. We compare our results with other calculations and/or experiments in the literature, but the absence of detailed experimental results for many targets at these energies precludes a meaningful comparison. Nonetheless, three scenarios are then obtained: in the first one, for para-benzoquinone, the agreement with previous results is satisfactory; in the second, for thiophene, is excellent; and finally, for alanine, there is not much prior information on the literature to make decisive conclusions. This work was all published in peer-reviewed journals. | pt_PT |
| dc.identifier.tid | 101654421 | |
| dc.identifier.uri | http://hdl.handle.net/10362/93349 | |
| dc.language.iso | eng | pt_PT |
| dc.relation | PD/00193/2012 | pt_PT |
| dc.relation | Understanding hydration effects in electron induced break-up of biological molecules | |
| dc.relation | Centre of Physics and Technological Research | |
| dc.relation | Applied Molecular Biosciences Unit | |
| dc.subject | Low-energy electron-collisions | pt_PT |
| dc.subject | elastic and inelastic scattering | pt_PT |
| dc.subject | R-matrix method | pt_PT |
| dc.subject | organic molecules | pt_PT |
| dc.title | Study of Low-energy Electron Collisions with Molecules of Biological Relevance | pt_PT |
| dc.type | doctoral thesis | |
| dspace.entity.type | Publication | |
| oaire.awardNumber | PD/BD/106031/2015 | |
| oaire.awardNumber | UID/FIS/00068/2019 | |
| oaire.awardNumber | UID/Multi/04378/2019 | |
| oaire.awardTitle | Understanding hydration effects in electron induced break-up of biological molecules | |
| oaire.awardTitle | Centre of Physics and Technological Research | |
| oaire.awardTitle | Applied Molecular Biosciences Unit | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT/OE/PD%2FBD%2F106031%2F2015/PT | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UID%2FFIS%2F00068%2F2019/PT | |
| oaire.awardURI | info:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UID%2FMulti%2F04378%2F2019/PT | |
| oaire.fundingStream | OE | |
| oaire.fundingStream | 6817 - DCRRNI ID | |
| oaire.fundingStream | 6817 - DCRRNI ID | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.identifier | http://doi.org/10.13039/501100001871 | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| project.funder.name | Fundação para a Ciência e a Tecnologia | |
| rcaap.rights | openAccess | pt_PT |
| rcaap.type | doctoralThesis | pt_PT |
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| thesis.degree.name | Doctor of Philosophy in Radiation Biology and Biophysics Applied Atomic and Molecular Physics | pt_PT |