Theoretical analysis of the long-distance limit of NMR chemical shieldings

Theoretical analysis of the long-distance limit of NMR chemical shieldings

After some years of controversy, it was recently demonstrated how to obtain the correct long-distance limit [point-dipole approximation (PDA)] of pseudo-contact nuclear magnetic resonance chemical shifts from rigorous first-principles quantum mechanics [Lang et al., J. Phys. Chem. Lett. 11, 8735 (20...

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Bibliographic Details
Main Authors: Lang, L. (Author), Luchinat, C. (Author), Neese, F. (Author), Parigi, G. (Author), Ravera, E. (Author)
Format: Article
Language:English
Published: American Institute of Physics Inc. 2022
Subjects:
Chemical analysis
Chemical shielding
Chemical shielding tensors
Density functional theory
Density-functional-theory
First principles
Functional derivatives
Gages
Hamiltonians
Limit points
Linear equations
Magnetism
Nuclear magnetic resonance
Nuclear magnetic resonance chemical shifts
Point-dipole approximation
Pseudo-contacts
Quantum theory
Spin hamiltonian
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