Title:
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Ecoupling server: A tool to compute and analyze electronic couplings
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Author:
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Cabeza de Vaca, Israel; Acebes, Sandra; Guallar, Victor
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Other authors:
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Barcelona Supercomputing Center |
Abstract:
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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. |
Abstract:
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This work has been funded by the Spanish Ministry of Education and Science through the Project CTQ2013-48287. |
Abstract:
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Peer Reviewed |
Subject(s):
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-Àrees temàtiques de la UPC::Enginyeria electrònica -Electron transfer -Python -Electron coupling -Electron transfer -FCD -GMH -Marcus theory -Enginyeria d'ordinadors |
Rights:
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Document type:
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Article - Submitted version Article |
Published by:
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Wiley Online Library
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