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
Analytical calculation of nuclear magnetic resonance indirect spin–spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory
✍ Scribed by Helgaker, Trygve; Watson, Mark; Handy, Nicholas C.
- Book ID
- 118137330
- Publisher
- American Institute of Physics
- Year
- 2000
- Tongue
- English
- Weight
- 394 KB
- Volume
- 113
- Category
- Article
- ISSN
- 0021-9606
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