New perspectives in the PAW/GIPAW approach: JP-O-Si coupling constants, antisymmetric parts of shift tensors and NQR predictions (pages S86–S102)
Christian Bonhomme, Christel Gervais, Cristina Coelho, Frédérique Pourpoint, Thierry Azaïs, Laure Bonhomme-Coury, Florence Babonneau, Guy Jacob, Maude Ferrari, Daniel Canet, Jonathan R. Yates, Chris J. Pickard, Siân A. Joyce, Francesco Mauri and Dominique Massiot
Version of Record online: 29 JUN 2010 | DOI: 10.1002/mrc.2635
New insights into the calculation of NMR/NQR parameters using projected augmented wave and gauge including projected augmented wave approaches are proposed. Selected examples related to silicophosphates, explosives and cyclopropene derivatives illustrate these topics.