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Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics

✍ Scribed by Mo̸gelho̸j, Andreas; Aidas, Kestutis; Mikkelsen, Kurt V.; Sauer, Stephan P. A.; Kongsted, Jacob


Book ID
120255833
Publisher
American Institute of Physics
Year
2009
Tongue
English
Weight
573 KB
Volume
130
Category
Article
ISSN
0021-9606

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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