Ecoupling server: A tool to compute and analyze electronic couplings

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To access the full text documents, please follow this link: http://hdl.handle.net/2117/90111

dc.contributor	Barcelona Supercomputing Center
dc.contributor.author	Cabeza de Vaca, Israel
dc.contributor.author	Acebes, Sandra
dc.contributor.author	Guallar, Victor
dc.date	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.citation	0192-8651
dc.identifier.citation	10.1002/jcc.24392
dc.identifier.uri	http://hdl.handle.net/2117/90111
dc.language.iso	eng
dc.publisher	Wiley Online Library
dc.relation	http://onlinelibrary.wiley.com/doi/10.1002/jcc.24392/abstract
dc.relation	info:eu-repo/grantAgreement/ES/1PE/CTQ2013-48287
dc.rights	info:eu-repo/semantics/openAccess
dc.subject	Àrees temàtiques de la UPC::Enginyeria electrònica
dc.subject	Electron transfer
dc.subject	Python
dc.subject	Electron coupling
dc.subject	Electron transfer
dc.subject	FCD
dc.subject	GMH
dc.subject	Marcus theory
dc.subject	Enginyeria d'ordinadors
dc.title	Ecoupling server: A tool to compute and analyze electronic couplings
dc.type	info:eu-repo/semantics/submittedVersion
dc.type	info:eu-repo/semantics/article
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.abstract	This work has been funded by the Spanish Ministry of Education and Science through the Project CTQ2013-48287.
dc.description.abstract	Peer Reviewed

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