title: Ecoupling server: A tool to compute and analyze electronic couplings.
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.
authors.affiliation: Joint BSC-IRB Research Program in Computational Biology, Barcelona Supercomputing Center, Life Science Department, Electronic and Atomic Modeling Group, Nexus II, C/Jordi Girona, 29, Barcelona, 08034, Spain.|Department of Chemistry, Yale University, New Haven, Connecticut, 06520-8107.
authors.forename: Israel
authors.initials: I
authors.lastname: Cabeza de Vaca
authors.affiliation: Joint BSC-IRB Research Program in Computational Biology, Barcelona Supercomputing Center, Life Science Department, Electronic and Atomic Modeling Group, Nexus II, C/Jordi Girona, 29, Barcelona, 08034, Spain.
authors.forename: Sandra
authors.initials: S
authors.lastname: Acebes
authors.affiliation: Joint BSC-IRB Research Program in Computational Biology, Barcelona Supercomputing Center, Life Science Department, Electronic and Atomic Modeling Group, Nexus II, C/Jordi Girona, 29, Barcelona, 08034, Spain.|Institució Catalana De Recerca I Estudis Avançats (ICREA), Barcelona, Spain.
authors.forename: Victor
authors.initials: V
authors.lastname: Guallar
keywords: Marcus theory; electron coupling; electron transfer; fragment charge difference; generalization of Mulliken Hush