Decay pathways for protonated and deprotonated adenine molecules

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dc.contributor.author Giacomozzi, L.
dc.contributor.author D'Angelo, G.
dc.contributor.author Diaz-Tendero, S.
dc.contributor.author De Ruette, N.
dc.contributor.author Stockett, M. H.
dc.contributor.author Alcamí, M.
dc.contributor.author Cederquist, H.
dc.contributor.author Schmidt, H. T.
dc.contributor.author Zettergren, H.
dc.contributor.other UAM. Departamento de Química es_ES
dc.date.accessioned 2019-11-21T09:55:06Z
dc.date.available 2019-11-21T09:55:06Z
dc.date.issued 2019-07-28
dc.identifier.citation Journal of Chemical Physics 151.4 (2019): 044306 en_US
dc.identifier.issn 1089-7690 (online) en_US
dc.identifier.issn 0021-9606 (print) en_US
dc.identifier.uri http://hdl.handle.net/10486/689279
dc.description This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Journal of Chemical Physics 151.4 (2019): 044306 and may be found at https://aip.scitation.org/doi/abs/10.1063/1.5109963 en_US
dc.description.abstract We have measured fragment mass spectra and total destruction cross sections for protonated and deprotonated adenine following collisions with He at center-of-mass energies in the 20-240 eV range. Classical and ab initio molecular dynamics simulations are used to provide detailed information on the fragmentation pathways and suggest a range of alternative routes compared to those reported in earlier studies. These new pathways involve, for instance, losses of HNC molecules from protonated adenine and losses of NH2 or C3H2N2 from deprotonated adenine. The present results may be important to advance the understanding of how biomolecules may be formed and processed in various astrophysical environments en_US
dc.description.sponsorship This work was supported by the Swedish Research Council (Constant Nos. 2017-00621, 2015-04990, 2016-04181, and 2018-04092). Furthermore, we acknowledge the European Joint on Theoretical Chemistry and Computational Modelling (INT-EJD-TCCM). We acknowledge the generous allocation of computer time at the Centro de Computacion Cientifica at the Universidad Autonoma de Madrid (CCC-UAM). This work was partially supported by Project No. CTQ2016-76061-P of the Spanish Ministerio de Economia y Competitividad (MINECO) en_US
dc.format.extent 8 pag. en_US
dc.format.mimetype application/pdf en
dc.language.iso eng en
dc.publisher AIP Publishing en_US
dc.relation.ispartof Journal of Chemical Physics en_US
dc.rights © 2019 Author(s) en_US
dc.subject.other Protonation en_US
dc.subject.other Mass spectrometry en_US
dc.subject.other Molecular dynamics en_US
dc.subject.other Molecules en_US
dc.subject.other Interstellar bands en_US
dc.subject.other Polycyclic aromatic hydrocarbons en_US
dc.subject.other PAH en_US
dc.title Decay pathways for protonated and deprotonated adenine molecules en_US
dc.type article en
dc.subject.eciencia Física es_ES
dc.subject.eciencia Química es_ES
dc.relation.publisherversion https://doi.org/10.1063/1.5109963 es_ES
dc.identifier.doi 10.1063/1.5109963 es_ES
dc.identifier.publicationfirstpage 044306-1 es_ES
dc.identifier.publicationissue 4 es_ES
dc.identifier.publicationlastpage 044306-8 es_ES
dc.identifier.publicationvolume 151 es_ES
dc.relation.projectID Gobierno de España. CTQ2016-76061-P es_ES
dc.type.version info:eu-repo/semantics/acceptedVersion en
dc.rights.accessRights openAccess en
dc.authorUAM Díaz-Tendero Victoria, Sergio (262857)
dc.authorUAM Alcami Pertejo, Manuel (259527)


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