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A transferable quantum mechanical energy model for intermolecular interactions using a single empirical parameter
The calculation of intermolecular interactions in molecular crystals using model energies provides a unified route to understanding the complex interplay of driving forces in crystallization, elastic properties and more. Presented here is a new single-parameter interaction energy model (CE-1p), exte...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
International Union of Crystallography
2023
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10619445/ https://www.ncbi.nlm.nih.gov/pubmed/37903099 http://dx.doi.org/10.1107/S2052252523008941 |