Standard
Harvard
Bonhomme, C, Gervais, C, Babonneau, F, Coelho, C, Pourpoint, F, Azais, T, Ashbrook, SE
, Griffin, JM, Yates, JR, Mauri, F & Pickard, CJ 2012, '
First-principles calculation of NMR parameters using the gauge including projector augmented wave method: a chemist's point of view',
Chemical Society Reviews, vol. 112, no. 11, pp. 5733-5779.
https://doi.org/10.1021/cr300108aAPA
Bonhomme, C., Gervais, C., Babonneau, F., Coelho, C., Pourpoint, F., Azais, T., Ashbrook, S. E.
, Griffin, J. M., Yates, J. R., Mauri, F., & Pickard, C. J. (2012).
First-principles calculation of NMR parameters using the gauge including projector augmented wave method: a chemist's point of view.
Chemical Society Reviews,
112(11), 5733-5779.
https://doi.org/10.1021/cr300108aVancouver
Author
Bibtex
@article{b4ac382965ef4a748229d063f0a184cd,
title = "First-principles calculation of NMR parameters using the gauge including projector augmented wave method: a chemist's point of view",
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",
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 Society Reviews",
issn = "0306-0012",
publisher = "American Chemical Society",
number = "11",
}
RIS
TY - JOUR
T1 - First-principles calculation of NMR parameters using the gauge including projector augmented wave method
T2 - 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 - SOLID-STATE-NMR
KW - NUCLEAR-MAGNETIC-RESONANCE
KW - DENSITY-FUNCTIONAL THEORY
KW - WALLED CARBON NANOTUBES
KW - CHEMICAL-SHIFT TENSORS
KW - 1ST PRINCIPLES CALCULATIONS
KW - SPIN COUPLING-CONSTANTS
KW - AB-INITIO CALCULATIONS
KW - MOLECULAR-DYNAMICS SIMULATIONS
KW - CRYSTAL-STRUCTURE PREDICTION
U2 - 10.1021/cr300108a
DO - 10.1021/cr300108a
M3 - Literature review
VL - 112
SP - 5733
EP - 5779
JO - Chemical Society Reviews
JF - Chemical Society Reviews
SN - 0306-0012
IS - 11
ER -
