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Updated: Jul 7, 2026

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
Ab initio calculations of NMR chemical shifts
Leah B Casabianca1, Angel C de Dios
1Department of Chemistry, Georgetown University, 37th and O Sts NW, Washington, DC 20057, USA.
Abstract:
The nuclear magnetic resonance chemical shift is one of the most powerful properties available for structure determination at the molecular level. A review of advances made in the ab initio calculation of chemical shielding during the past five years is presented. Specifically, progress in the areas including the effects of an unpaired electron, electron correlation, and relativistic effects into ab initio chemical shielding calculations, the tensor nature of the chemical shift, and intramolecular and intermolecular effects on the chemical shift will be covered.
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