Density functional theory, in particular, with the Becke-3-parameter-Lee-Yang-Parr (B3LYP) hybrid functional, has been shown to be a promising method for the calculation of indirect nuclear spin-spin coupling constants. However, no systematic investigation has so far been undertaken to evaluate the
Magnitude of Finite-Nucleus-Size Effects in Relativistic Density Functional Computations of Indirect NMR Nuclear Spin–Spin Coupling Constants
✍ Scribed by Jochen Autschbach
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 378 KB
- Volume
- 10
- Category
- Article
- ISSN
- 1439-4235
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