First-principles calculation of NMR parameters using the gauge including projector augmented wave method: a chemist's point of view.
First-principles calculations of NMR parameters in solids are of crucial importance in chemistry and materials science. The acquisition of a high-resolution spectrum, however, does come with a cost, that is, the suppression of all anisotropies. The interactions that affect NMR spectra are inherently...
| Main Authors: | , , , , , , , , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2012
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