Ecoupling server: A tool to compute and analyze electronic couplings
| Autor: | Victor Guallar, Sandra Acebes, Israel Cabeza de Vaca |
|---|---|
| Rok vydání: | 2016 |
| Předmět: |
Coupling
010304 chemical physics business.industry Computer science General Chemistry Python (programming language) 010402 general chemistry computer.software_genre Login 01 natural sciences 0104 chemical sciences Computational science Computational Mathematics Software 0103 physical sciences Operating system business computer computer.programming_language |
| Zdroj: | Journal of Computational Chemistry. 37:1740-1745 |
| ISSN: | 0192-8651 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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