A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems.
A method to calculate NMR J-coupling constants from first principles in extended systems is presented. It is based on density functional theory and is formulated within a planewave-pseudopotential framework. The all-electron properties are recovered using the projector augmented wave approach. The m...
| Main Authors: | , , , |
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| Format: | Journal article |
| Language: | English |
| Published: |
2007
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