The role of explicit solvent molecules in the calculation of NMR chemical shifts of glycine in water
We present the results of a computational study of the NMR properties of glycine in water solution at the level of density functional theory employing the B3LYP functional and the 6-31G(d,p) and pcSseg-2 basis sets, describing the solvent either via the PCM continuous solvation model or PCM with add...
Guardado en:
| Publicado: |
2018
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_1432881X_v137_n7_p_Caputo http://hdl.handle.net/20.500.12110/paper_1432881X_v137_n7_p_Caputo |
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