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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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Bibliografische gegevens
Gepubliceerd in:Nat Commun
Hoofdauteurs: Zhao, Chengxi, Chen, Linjiang, Che, Yu, Pang, Zhongfu, Wu, Xiaofeng, Lu, Yunxiang, Liu, Honglai, Day, Graeme M., Cooper, Andrew I.
Formaat: Artigo
Taal:Inglês
Gepubliceerd in: Nature Publishing Group UK 2021
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Online toegang: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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