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Cited by 319

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Ab Initio Theory of NMR Chemical Shifts in Solids and Liquids

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Mauri, Francesco, Pfrommer, Bernd G., Louie, Steven G.·1996·Physical Review Letters
DOI 10.1103/physrevlett.77.5300
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Abstract

We present a theory for the ab initio computation of NMR chemical shifts $(\ensuremath{\sigma})$ in condensed matter systems, using periodic boundary conditions. Our approach can be applied to periodic systems such as crystals, surfaces, or polymers and, with a supercell technique, to nonperiodic systems such as amorphous materials, liquids, or solids with defects. We have computed the hydrogen $\ensuremath{\sigma}$ for a set of free molecules, for an ionic crystal LiH, and for a H-bonded crystal HF, using density functional theory in the local density approximation. The results are in excellent agreement with experimental data.

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Metadata

Authors
Mauri, F., Pfrommer, B. G., & Louie, S. G.
Venue
Physical Review Letters
Publisher
American Physical Society (APS)
Published
1996-12-23
Volume
77
Issue
26
Pages
5300-5303
ISSN
  • 0031-9007 (ISSN-L)
  • 1079-7114
DOI
10.1103/physrevlett.77.5300
OpenAlex
W2007953495
Cited by
319
References
0
FWCI
3.84
Type
journal article
Language
en
Open access
green

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CoChat. (2026). Citation check: Ab Initio Theory of NMR Chemical Shifts in Solids and Liquids. https://app.cochat.ai/papers/10.1103/physrevlett.77.5300
The paper
Mauri, F., Pfrommer, B. G., & Louie, S. G. (1996). Ab Initio Theory of NMR Chemical Shifts in Solids and Liquids. Physical Review Letters. https://doi.org/10.1103/physrevlett.77.5300

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.