First-principles calculation of NMR parameters using the gauge including projector augmented wave method - Research Portal | Lancaster University

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Chemistry

Associated organisational unit

Physical and Analytical Chemistry

Links

http://pubs.acs.org/doi/abs/10.1021/cr300108a

Text available via DOI:

https://doi.org/10.1021/cr300108a
Final published version

Keywords

SOLID-STATE-NMR, NUCLEAR-MAGNETIC-RESONANCE, DENSITY-FUNCTIONAL THEORY, WALLED CARBON NANOTUBES, CHEMICAL-SHIFT TENSORS, 1ST PRINCIPLES CALCULATIONS, SPIN COUPLING-CONSTANTS, AB-INITIO CALCULATIONS, MOLECULAR-DYNAMICS SIMULATIONS, CRYSTAL-STRUCTURE PREDICTION

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First-principles calculation of NMR parameters using the gauge including projector augmented wave method: a chemist's point of view

Research output: Contribution to Journal/Magazine › Literature review › peer-review

Published

Christian Bonhomme
Christel Gervais
Florence Babonneau
Cristina Coelho
Frederique Pourpoint
Thierry Azais
Sharon E. Ashbrook
John M. Griffin
Jonathan R. Yates
Francesco Mauri
Chris J. Pickard

<mark>Journal publication date</mark>	11/2012
<mark>Journal</mark>	Chemical Society Reviews
Issue number	11
Volume	112
Number of pages	47
Pages (from-to)	5733-5779
Publication Status	Published
Early online date	1/11/12
<mark>Original language</mark>	English