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...

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Detalles Bibliográficos
Autores principales: Xu, Yizhi, Marrett, Joseph M., Titi, Hatem M., Darby, James P., Morris, Andrew J., Friščić, Tomislav, Arhangelskis, Mihails
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2023
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

Internet

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

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