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Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage
High-throughput computational screening (HTCS) is a powerful approach for the rational and time-efficient design of electroactive compounds. The effectiveness of HTCS is dependent on accuracy and speed at which the performance descriptors can be estimated for possibly millions of candidate compounds...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7746720/ https://www.ncbi.nlm.nih.gov/pubmed/33335155 http://dx.doi.org/10.1038/s41598-020-79153-w |