First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist's Point of View

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

doi:10.1021/cr300108a

First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist's Point of View

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

^*Corresponding author for this work

Research output: Contribution to journal › Review article › peer-review

Original language	English
Pages (from-to)	5733-5779
Number of pages	47
Journal	Chemical Reviews
Volume	112
Issue number	11
DOIs	https://doi.org/10.1021/cr300108a
Publication status	Published - Nov 2012

Keywords

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

Access to Document

10.1021/cr300108a

Cite this

@article{5e191936872b47f881d7ca91e45c8be5,

title = "First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist's Point of View",

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

author = "Christian Bonhomme and Christel Gervais and Florence Babonneau and Cristina Coelho and Frederique Pourpoint and Thierry Azais and Ashbrook, {Sharon E.} and Griffin, {John M.} and Yates, {Jonathan R.} and Francesco Mauri and Pickard, {Chris J.}",

year = "2012",

month = nov,

doi = "10.1021/cr300108a",

language = "English",

volume = "112",

pages = "5733--5779",

journal = "Chemical Reviews",

issn = "0009-2665",

publisher = "American Chemical Society (ACS)",

number = "11",

}

TY - JOUR

T1 - First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist's Point of View

AU - Bonhomme, Christian

AU - Gervais, Christel

AU - Babonneau, Florence

AU - Coelho, Cristina

AU - Pourpoint, Frederique

AU - Azais, Thierry

AU - Ashbrook, Sharon E.

AU - Griffin, John M.

AU - Yates, Jonathan R.

AU - Mauri, Francesco

AU - Pickard, Chris J.

PY - 2012/11

Y1 - 2012/11

KW - 1ST PRINCIPLES CALCULATIONS

KW - CHEMICAL-SHIFT TENSORS

KW - DENSITY-FUNCTIONAL THEORY

KW - SOLID-STATE-NMR

KW - CRYSTAL-STRUCTURE PREDICTION

KW - SPIN COUPLING-CONSTANTS

KW - MOLECULAR-DYNAMICS SIMULATIONS

KW - NUCLEAR-MAGNETIC-RESONANCE

KW - AB-INITIO CALCULATIONS

KW - WALLED CARBON NANOTUBES

U2 - 10.1021/cr300108a

DO - 10.1021/cr300108a

M3 - Review article

SN - 0009-2665

VL - 112

SP - 5733

EP - 5779

JO - Chemical Reviews

JF - Chemical Reviews

IS - 11

ER -