## Abstract __The application of periodic density functional theory‐based methods to the calculation of ^95^Mo electric field gradient (EFG) and chemical shift (CS) tensors in solid‐state molybdenum compounds is presented. Calculations of EFG tensors are performed using the projector augmented‐wave
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Density Functional Theory Calculations of Hydrogen-Bond-Mediated NMR J Coupling in the Solid State
✍ Scribed by Joyce, Siân A.; Yates, Jonathan R.; Pickard, Chris J.; Brown, Steven P.
- Book ID
- 126408564
- Publisher
- American Chemical Society
- Year
- 2008
- Tongue
- English
- Weight
- 227 KB
- Volume
- 130
- Category
- Article
- ISSN
- 0002-7863
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