Benchmarking quantum chemical methods with X-ray structures via structure-specific restraints
There is a need for fast, efficient and accurate solid-state structure optimization for imprecise crystal structures (`augmentation') for subsequent property prediction in the pharmaceutical industry. Crystal structures from single-crystal X-ray, 3D electron or powder diffraction are widely ava...
Saved in:
| Main Authors: | , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
International Union of Crystallography
2025-07-01
|
| Series: | IUCrJ |
| Subjects: | |
| Online Access: | https://journals.iucr.org/paper?S2052252525004543 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|