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http://hdl.handle.net/10261/143189
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Campo DC | Valor | Lengua/Idioma |
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dc.contributor.author | García, E. | es_ES |
dc.contributor.author | Laganà, A. | es_ES |
dc.contributor.author | Pirani, Fernando | es_ES |
dc.contributor.author | Bartolomei, Massimiliano | es_ES |
dc.contributor.author | Cacciatore, M. | es_ES |
dc.contributor.author | Kurnosov, A. | es_ES |
dc.date.accessioned | 2017-01-31T08:03:31Z | - |
dc.date.available | 2017-01-31T08:03:31Z | - |
dc.date.issued | 2016-03-16 | - |
dc.identifier.citation | Journal of Physical Chemistry A, 120 (27): 5208–5219 (2016) | es_ES |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | http://hdl.handle.net/10261/143189 | - |
dc.description | 12 págs.; 8 figs.; 1 app. This article is part of the Piergiorgio Casavecchia and Antonio Lagana Festschrift special issue. | es_ES |
dc.description.abstract | Prompted by a comparison of measured and computed rate coefficients of Vibration-to-Vibration and Vibration-to-Translation energy transfer in O2 + N2 nonreactive collisions, extended semiclassical calculations of the related cross sections were performed to rationalize the role played by attractive and repulsive components of the interaction on two different potential energy surfaces. By exploiting the distributed concurrent scheme of the Grid Empowered Molecular Simulator we extended the computational work to quasiclassical techniques, investigated in this way more in detail the underlying microscopic mechanisms, singled out the interaction components facilitating the energy transfer, improved the formulation of the potential, and performed additional calculations that confirmed the effectiveness of the improvement introduced. | es_ES |
dc.description.sponsorship | The authors acknowledge financial support from the Phys4entry FP7/2007-2013 project (Contract No. 242311), ARPA Umbria, INSTM, the EGI-Inspire project (Contract No. 261323), MIUR PRIN 2008 (2008KJX4SN 003) and 2010/2011 (2010ERFKXL_002), the ESA-ESTEC Contract No. 21790/ 08/NL/HE and the Spanish CTQ2012-37404 and FIS2013- 48275-C2-1-P projects. Computations have been supported by the use of Grid resources and services provided by the European Grid Infrastructure (EGI) and the Italian Grid Infrastructure (IGI) through the COMPCHEM Virtual Organization. Thanks are also due to the COST CMST European Cooperative Project CHEMGRID (Action D37) EGI Inspire. | es_ES |
dc.language.iso | eng | es_ES |
dc.publisher | American Chemical Society | es_ES |
dc.relation | info:eu-repo/grantAgreement/EC/FP7/242311 | es_ES |
dc.relation | info:eu-repo/grantAgreement/MINECO/Plan Estatal de Investigación Científica y Técnica y de Innovación 2013-2016/FIS2013-48275-C2-1-P | es_ES |
dc.relation | info:eu-repo/grantAgreement/EC/FP7/261323 | - |
dc.relation.isversionof | Postprint | es_ES |
dc.rights | openAccess | en_EN |
dc.title | Enhanced flexibility of the O2 + N2 interaction and Its effect on collisional vibrational energy exchange | es_ES |
dc.type | artículo | es_ES |
dc.identifier.doi | 10.1021/acs.jpca.6b00962 | - |
dc.description.peerreviewed | Peer reviewed | es_ES |
dc.relation.publisherversion | http://dx.doi.org/10.1021/acs.jpca.6b00962 | es_ES |
dc.identifier.e-issn | 1520-5215 | - |
dc.embargo.terms | 2017-03-16 | es_ES |
dc.contributor.funder | European Cooperation in Science and Technology | es_ES |
dc.contributor.funder | European Commission | es_ES |
dc.contributor.funder | Ministero dell'Istruzione, dell'Università e della Ricerca | es_ES |
dc.contributor.funder | European Space Agency | es_ES |
dc.contributor.funder | Ministerio de Economía y Competitividad (España) | es_ES |
dc.contributor.funder | European Grid Infrastructure | es_ES |
dc.relation.csic | Sí | es_ES |
oprm.item.hasRevision | no ko 0 false | * |
dc.identifier.funder | http://dx.doi.org/10.13039/501100000921 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100000780 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003407 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100000844 | es_ES |
dc.identifier.funder | http://dx.doi.org/10.13039/501100003329 | es_ES |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.cerifentitytype | Publications | - |
item.languageiso639-1 | en | - |
item.grantfulltext | open | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | With Fulltext | - |
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