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Ecoupling server: A tool to compute and analyze electronic couplings

By Israel Cabeza de Vaca, Sandra Acebes and Victor Guallar

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.This work has been funded by the Spanish Ministry of Education and Science through the Project CTQ2013-48287.Peer ReviewedPostprint (author's final draft

Topics: Àrees temàtiques de la UPC::Enginyeria electrònica, Electron transfer, Python, Electron coupling, Electron transfer, FCD, GMH, Marcus theory, Enginyeria d'ordinadors
Publisher: Wiley Online Library
Year: 2016
DOI identifier: 10.1002/jcc.24392
OAI identifier: oai:upcommons.upc.edu:2117/90111
Journal:
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