We exploit the possible link between structural surface roughness and difficulty of crystallisation. Polymorphs with smooth surfaces may nucleate and crystallise more readily than polymorphs with rough surfaces. The concept is applied to crystal structure prediction landscapes and reveals a promising complementary way of ranking putative crystal structures.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC7693212 | PMC |
| http://dx.doi.org/10.1002/anie.202006939 | DOI Listing |
Publication Analysis
Top Keywords
transforming computed
4
computed energy
4
energy landscapes
4
landscapes experimental
4
experimental realities
4
realities role
4
role structural
4
structural rugosity
4
rugosity exploit
4
exploit link
4
Similar Publications
Want AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!