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Accordion-optimized direct chemical shift correlations

✍ Scribed by Chad E. Hadden; Daneen T. Angwin

Book ID
101341331
Publisher
John Wiley and Sons
Year
2001
Tongue
English
Weight
302 KB
Volume
39
Category
Article
ISSN
0749-1581

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Chemical shift driven geometry optimizat
Chemical shift driven geometry optimization
✍ Raiker Witter; Wolfram Prie; Ulrich Sternberg πŸ“‚ Article πŸ“… 2001 πŸ› John Wiley and Sons 🌐 English βš– 169 KB

## Abstract A new method for refinement of 3D molecular structures by geometry optimization is presented. Prerequisites are a force field and a very fast procedure for the calculation of chemical shifts in every step of optimization. To the energy, provided by the force field (COSMOS force field),