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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...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Royal Society of Chemistry
2018
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6208051/ https://www.ncbi.nlm.nih.gov/pubmed/30083695 http://dx.doi.org/10.1039/c8fd00031j |