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What's the gap? A possible strategy for advancing theory, and an appeal for experimental structure data to drive that advance
There is substantial demand for theoretical/computational tools that can produce correct predictions of the geometric structure and band gap to accelerate the design and screening of new materials with desirable electronic properties. DFT-based methods exist that reliably predict electronic structur...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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The Royal Society of Chemistry
2020
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9057033/ https://www.ncbi.nlm.nih.gov/pubmed/35517967 http://dx.doi.org/10.1039/d0ra07496a |