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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...

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Detalles Bibliográficos
Autores principales:	Grabill, Linda P., Berger, Robert F.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Nature Publishing Group UK 2018
Materias:	Article
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

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