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Ecoupling server: A tool to compute and analyze electronic couplings
Cabeza de Vaca, Israel; Acebes, Sandra; Guallar, Victor
Barcelona Supercomputing Center
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.
This work has been funded by the Spanish Ministry of Education and Science through the Project CTQ2013-48287.
Peer Reviewed
Àrees temàtiques de la UPC::Enginyeria electrònica
Electron transfer
Python
Electron coupling
Electron transfer
FCD
GMH
Marcus theory
Enginyeria d'ordinadors
info:eu-repo/semantics/submittedVersion
Artículo
Wiley Online Library
         

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