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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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Detalhes bibliográficos
Publicado no:Nat Commun
Main Authors: Zhao, Chengxi, Chen, Linjiang, Che, Yu, Pang, Zhongfu, Wu, Xiaofeng, Lu, Yunxiang, Liu, Honglai, Day, Graeme M., Cooper, Andrew I.
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group UK 2021
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC7865007/
https://ncbi.nlm.nih.gov/pubmed/33547307
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41467-021-21091-w
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