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Calibrating the Extended Hückel Method to Quantitatively Screen the Electronic Properties of Materials
The extended Hückel (eH) tight-binding method has historically been prized for its computational ease and intuitive chemical clarity. However, its lack of quantitative predictiveness has prevented the eH method from being used as a tool for rapidly screening materials for desired electronic properti...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Nature Publishing Group UK
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6043563/ https://www.ncbi.nlm.nih.gov/pubmed/30002480 http://dx.doi.org/10.1038/s41598-018-28864-2 |