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Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage
Crystal structure prediction methods can enable the in silico design of functional molecular crystals, but solvent effects can have a major influence on relative lattice energies, sometimes thwarting predictions. This is particularly true for porous solids, where solvent included in the pores can ha...
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| Publicado no: | Faraday Discuss |
|---|---|
| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
Royal Society of Chemistry
2018
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6208051/ https://ncbi.nlm.nih.gov/pubmed/30083695 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c8fd00031j |
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