Modeling NMR chemical shifts: A comparison of charge models for solid state effects on 15 N chemical shift tensors
This paper presents results from applying different point charge models to take into account intermolecular interactions to model the solid state effects on the 15 N NMR chemical shifts tensors. The DFT approach with the BLYP gradient corrected exchange correlation functional has been used because i...
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| Autores principales: | Ferraro, M.B., Repetto, V., Facelli, J.C. |
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| Formato: | JOUR |
| Materias: | |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_09262040_v10_n4_p185_Ferraro |
| Aporte de: |
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