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A converse approach to the calculation of NMR shielding tensors

✍ Scribed by Thonhauser, T.; Ceresoli, D.; Mostofi, Arash A.; Marzari, Nicola; Resta, R.; Vanderbilt, David

Book ID
120519305
Publisher
American Institute of Physics
Year
2009
Tongue
English
Weight
374 KB
Volume
131
Category
Article
ISSN
0021-9606

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Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. The application to transition metal complexes
✍ Georg Schreckenbach; Tom Ziegler πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 253 KB πŸ‘ 2 views

This article deals with the calculation of the shielding tensor of nuclear magnetic Ε½ . resonance NMR spectroscopy based on a scalar relativistic two-component Pauli-type Hamiltonian. A complete formulation of the method within the framework of the gauge Ε½ . including atomic orbitals GIAO is given.