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Collective Variables for Conformational Polymorphism in Molecular Crystals
[Image: see text] Controlling polymorphism in molecular crystals is crucial in the pharmaceutical, dye, and pesticide industries. However, its theoretical description is extremely challenging, due to the associated long time scales (>1 μs). We present an efficient procedure for identifying collec...
| Autores principales: | , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9900638/ https://www.ncbi.nlm.nih.gov/pubmed/36689770 http://dx.doi.org/10.1021/acs.jpclett.2c03491 |