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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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| Gepubliceerd in: | Nat Commun |
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| Hoofdauteurs: | , , , , , , , , |
| Formaat: | Artigo |
| Taal: | Inglês |
| Gepubliceerd in: |
Nature Publishing Group UK
2021
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| Onderwerpen: | |
| 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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