Modeling NMR chemical shifts: Crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31 P chemical shifts tensors
This paper presents a new method to calculate solid-state effects on NMR chemical shifts. Using full crystal potentials, this new method (CPPCh) eliminates the need to arbitrarily select the point charges that are included in the calculations of the NMR chemical shieldings to take into account inter...
Guardado en:
| Publicado: |
2000
|
|---|---|
| Materias: | |
| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_14220067_v1_n4_p75_Schneider http://hdl.handle.net/20.500.12110/paper_14220067_v1_n4_p75_Schneider |
| Aporte de: |
Ejemplares similares
-
Modeling NMR chemical shifts: Crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31 P chemical shifts tensors
por: Schneider, D.M., et al. -
Modeling NMR chemical shifts: A comparison of charge models for solid state effects on 15 N chemical shift tensors
por: Ferraro, Marta Beatriz, et al.
Publicado: (1998) -
Modeling NMR chemical shifts: A comparison of charge models for solid state effects on 15 N chemical shift tensors
por: Ferraro, M.B., et al. -
Modeling NMR chemical shifts: Surface charge representation of the electrostatic embedding potential modeling of crystalline intermolecular effects in 19 F solid state NMR chemical shifts
por: Solis, Diego, et al.
Publicado: (2002) -
Modeling NMR chemical shifts: Surface charge representation of the electrostatic embedding potential modeling of crystalline intermolecular effects in 19 F solid state NMR chemical shifts
por: Solís, D., et al.