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First principles NMR calculations of phenylphosphinic acid C6H5HPO(OH): assignments, orientation of tensors by local field experiments and effect of molecular motion.
Gervais C, Coelho C, Azaïs T, Maquet J, Laurent G, Pourpoint F, Bonhomme C, Florian P, Alonso B, Guerrero G, Mutin PH, Mauri F. Gervais C, et al. Among authors: mauri f. J Magn Reson. 2007 Jul;187(1):131-40. doi: 10.1016/j.jmr.2007.03.018. Epub 2007 Apr 7. J Magn Reson. 2007. PMID: 17481933
The complete set of NMR parameters for (17)O enriched phenylphosphinic acid C(6)H(5)HP( *)O(*OH) is calculated from first principles by using the Gauge Including Projected Augmented Wave (GIPAW) approach [C.J. Pickard, F. Mauri, All-electron magnetic response with p …
The complete set of NMR parameters for (17)O enriched phenylphosphinic acid C(6)H(5)HP( *)O(*OH) is calculated from first principles by usin …
New perspectives in the PAW/GIPAW approach: J(P-O-Si) coupling constants, antisymmetric parts of shift tensors and NQR predictions.
Bonhomme C, Gervais C, Coelho C, Pourpoint F, Azaïs T, Bonhomme-Coury L, Babonneau F, Jacob G, Ferrari M, Canet D, Yates JR, Pickard CJ, Joyce SA, Mauri F, Massiot D. Bonhomme C, et al. Among authors: mauri f. Magn Reson Chem. 2010 Dec;48 Suppl 1:S86-102. doi: 10.1002/mrc.2635. Magn Reson Chem. 2010. PMID: 20589728
In 2001, Pickard and Mauri implemented the gauge including projected augmented wave (GIPAW) protocol for first-principles calculations of NMR parameters using periodic boundary conditions (chemical shift anisotropy and electric field gradient tensors). ...Points (i), (ii) …
In 2001, Pickard and Mauri implemented the gauge including projected augmented wave (GIPAW) protocol for first-principles calculation …
Magnesium incorporation into hydroxyapatite.
Laurencin D, Almora-Barrios N, de Leeuw NH, Gervais C, Bonhomme C, Mauri F, Chrzanowski W, Knowles JC, Newport RJ, Wong A, Gan Z, Smith ME. Laurencin D, et al. Among authors: mauri f. Biomaterials. 2011 Mar;32(7):1826-37. doi: 10.1016/j.biomaterials.2010.11.017. Epub 2010 Dec 7. Biomaterials. 2011. PMID: 21144581
Accurate first principles prediction of 17O NMR parameters in SiO2: assignment of the zeolite ferrierite spectrum.
Profeta M, Mauri F, Pickard CJ. Profeta M, et al. Among authors: mauri f. J Am Chem Soc. 2003 Jan 15;125(2):541-8. doi: 10.1021/ja027124r. J Am Chem Soc. 2003. PMID: 12517169
The gauge including projector augmented wave (GIPAW) method (Pickard, C. J.; Mauri, F. Phys. Rev. B2001, 63, 245101) ensures the reproduction of all electron results while using computationally efficient pseudopotentials. ...
The gauge including projector augmented wave (GIPAW) method (Pickard, C. J.; Mauri, F. Phys. Rev. B2001, 63, 245101) ensures t …
336 results