Ecoupling server: A tool to compute and analyze electronic couplings |
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| Authors: | Israel Cabeza de Vaca Sandra Acebes Victor Guallar |
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| Institution: | 1. Joint BSC‐IRB Research Program in Computational Biology, Barcelona Supercomputing Center, Life Science Department, Electronic and Atomic Modeling Group, Barcelona, Spain;2. Department of Chemistry, Yale University, New Haven, Connecticut;3. Institució Catalana De Recerca I Estudis Avan?ats (ICREA), Barcelona, Spain |
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| 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. © 2016 Wiley Periodicals, Inc. |
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| Keywords: | electron coupling electron transfer fragment charge difference generalization of Mulliken Hush Marcus theory |
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