Učitavanje...
Intermolecular shielding contributions studied by modeling the (13)C chemical-shift tensors of organic single crystals with plane waves
In order to predict accurately the chemical shift of NMR-active nuclei in solid phase systems, magnetic shielding calculations must be capable of considering the complete lattice structure. Here we assess the accuracy of the density functional theory gauge-including projector augmented wave method,...
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| Glavni autori: | , , , , |
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| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
American Institute of Physics
2009
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| Teme: | |
| Online pristup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2771050/ https://ncbi.nlm.nih.gov/pubmed/19831448 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.3225270 |
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