Digital navigation of energy–structure–function maps for hydrogen-bonded porous molecular crystals

Energy–structure–function (ESF) maps can aid the targeted discovery of porous molecular crystals by predicting the stable crystalline arrangements along with their functions of interest. Here, we compute ESF maps for a series of rigid molecules that comprise either a triptycene or a spiro-biphenyl c...

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Detalles Bibliográficos
Autores principales: Zhao, Chengxi, Chen, Linjiang, Che, Yu, Pang, Zhongfu, Wu, Xiaofeng, Lu, Yunxiang, Liu, Honglai, Day, Graeme M., Cooper, Andrew I.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7865007/
https://www.ncbi.nlm.nih.gov/pubmed/33547307
http://dx.doi.org/10.1038/s41467-021-21091-w

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7865007/
https://www.ncbi.nlm.nih.gov/pubmed/33547307
http://dx.doi.org/10.1038/s41467-021-21091-w

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