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...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2023-11-01
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| Series: | IUCrJ |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2052252523008941 |