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Experimentally Validated Ab Initio Crystal Structure Prediction of Novel Metal–Organic Framework Materials
[Image: see text] First-principles crystal structure prediction (CSP) is the most powerful approach for materials discovery, enabling the prediction and evaluation of properties of new solid phases based only on a diagram of their underlying components. Here, we present the first CSP-based discovery...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9936577/ https://www.ncbi.nlm.nih.gov/pubmed/36719794 http://dx.doi.org/10.1021/jacs.2c12095 |