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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 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
Electron coupling
Electron transfer
Marcus theory
Enginyeria d'ordinadors
Wiley Online Library

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