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Ecoupling server: A tool to compute and analyze electronic couplings
dc.contributor.author | Cabeza de Vaca, Israel |
dc.contributor.author | Acebes, Sandra |
dc.contributor.author | Guallar, Victor |
dc.contributor.other | Barcelona Supercomputing Center |
dc.date.accessioned | 2016-09-21T12:55:42Z |
dc.date.available | 2017-06-30T00:30:41Z |
dc.date.issued | 2016-05-08 |
dc.identifier.citation | Cabeza de Vaca, Israel; Acebes, Sandra; Guallar, Victor. Ecoupling server: A tool to compute and analyze electronic couplings. "Journal of Computational Chemistry", 8 Maig 2016, vol. 37, núm. 18, p. 1740-1745. |
dc.identifier.issn | 0192-8651 |
dc.identifier.uri | http://hdl.handle.net/2117/90111 |
dc.description.abstract | Electron transfer processes are often studied through the evaluation and analysis of the electronic coupling (EC). Since most standard QM codes do not provide readily such a measure, additional, and user-friendly tools to compute and analyze electronic coupling from external wave functions will be of high value. The first server to provide a friendly interface for evaluation and analysis of electronic couplings under two different approximations (FDC and GMH) is presented in this communication. Ecoupling server accepts inputs from common QM and QM/MM software and provides useful plots to understand and analyze the results easily. The web server has been implemented in CGI-python using Apache and it is accessible at http://ecouplingserver.bsc.es. Ecoupling server is free and open to all users without login. |
dc.description.sponsorship | This work has been funded by the Spanish Ministry of Education and Science through the Project CTQ2013-48287. |
dc.format.extent | 7 p. |
dc.language.iso | eng |
dc.publisher | Wiley Online Library |
dc.subject | Àrees temàtiques de la UPC::Enginyeria electrònica |
dc.subject.lcsh | Electron transfer |
dc.subject.lcsh | Python |
dc.subject.other | Electron coupling |
dc.subject.other | Electron transfer |
dc.subject.other | FCD |
dc.subject.other | GMH |
dc.subject.other | Marcus theory |
dc.title | Ecoupling server: A tool to compute and analyze electronic couplings |
dc.type | Article |
dc.subject.lemac | Enginyeria d'ordinadors |
dc.identifier.doi | 10.1002/jcc.24392 |
dc.description.peerreviewed | Peer Reviewed |
dc.relation.publisherversion | http://onlinelibrary.wiley.com/doi/10.1002/jcc.24392/abstract |
dc.rights.access | Open Access |
dc.description.version | Postprint (author's final draft) |
dc.relation.projectid | info:eu-repo/grantAgreement/MINECO//CTQ2013-48287-R/ES/DISENYO COMPUTACIONAL RACIONAL DE OXIDOREDUCTASAS PARA APLICACIONES INDUSTRIALES Y TECNOLOGICAS/ |
local.citation.publicationName | Journal of Computational Chemistry |
local.citation.volume | 37 |
local.citation.number | 18 |
local.citation.startingPage | 1740 |
local.citation.endingPage | 1745 |
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