Le Pollès L - Search Results

1

95Mo nuclear magnetic resonance parameters of molybdenum hexacarbonyl from density functional theory: appraisal of computational and geometrical parameters.

Cuny J, Sykina K, Fontaine B, Le Pollès L, Pickard CJ, Gautier R. Cuny J, et al. Among authors: le polles l. Phys Chem Chem Phys. 2011 Nov 21;13(43):19471-9. doi: 10.1039/c1cp22289a. Epub 2011 Sep 29. Phys Chem Chem Phys. 2011. PMID: 21960056

2

(23)Na multiple-quantum MAS NMR of the perovskites NaNbO(3) and NaTaO(3).

Ashbrook SE, Le Pollès L, Gautier R, Pickard CJ, Walton RI. Ashbrook SE, et al. Among authors: le polles l. Phys Chem Chem Phys. 2006 Aug 7;8(29):3423-31. doi: 10.1039/b604520k. Epub 2006 Jun 22. Phys Chem Chem Phys. 2006. PMID: 16855721 Free article.

3

First-principles calculations of solid-state (17)O and (29)Si NMR spectra of Mg(2)SiO(4) polymorphs.

Ashbrook SE, Le Pollès L, Pickard CJ, Berry AJ, Wimperis S, Farnan I. Ashbrook SE, et al. Among authors: le polles l. Phys Chem Chem Phys. 2007 Apr 7;9(13):1587-98. doi: 10.1039/b618211a. Epub 2007 Feb 12. Phys Chem Chem Phys. 2007. PMID: 17429552

4

Structure and stability of VO2+ in aqueous solution: a Car-Parrinello and static ab initio study.

Sadoc A, Messaoudi S, Furet E, Gautier R, Le Fur E, le Pollès L, Pivan JY. Sadoc A, et al. Among authors: le fur e, le polles l. Inorg Chem. 2007 Jun 11;46(12):4835-43. doi: 10.1021/ic0614519. Epub 2007 May 11. Inorg Chem. 2007. PMID: 17497771

5

DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry.

Cuny J, Messaoudi S, Alonzo V, Furet E, Halet JF, Le Fur E, Ashbrook SE, Pickard CJ, Gautier R, Le Polles L. Cuny J, et al. Among authors: le fur e, le polles l. J Comput Chem. 2008 Oct;29(13):2279-87. doi: 10.1002/jcc.21028. J Comput Chem. 2008. PMID: 18548522

6

Synthesis, electronic and crystal structures, and physical studies of the superconductor Cs(~1)Mo12S14, final step of the condensation of the Mo6L8(i)L6(a) unit.

Gougeon P, Salloum D, Cuny J, Le Pollès L, Le Floch M, Gautier R, Potel M. Gougeon P, et al. Among authors: le floch m, le polles l. Inorg Chem. 2009 Sep 7;48(17):8337-41. doi: 10.1021/ic900960g. Inorg Chem. 2009. PMID: 19645498

7

Density functional theory calculations of 95Mo NMR parameters in solid-state compounds.

Cuny J, Furet E, Gautier R, Le Pollès L, Pickard CJ, d'Espinose de Lacaillerie JB. Cuny J, et al. Among authors: le polles l. Chemphyschem. 2009 Dec 21;10(18):3320-9. doi: 10.1002/cphc.200900586. Chemphyschem. 2009. PMID: 19937665

8

Improving sensitivity and resolution of MQMAS spectra: a 45Sc-NMR case study of scandium sulphate pentahydrate.

Chandran CV, Cuny J, Gautier R, Le Pollès L, Pickard CJ, Bräuniger T. Chandran CV, et al. Among authors: le polles l. J Magn Reson. 2010 Apr;203(2):226-35. doi: 10.1016/j.jmr.2009.12.021. Epub 2010 Jan 4. J Magn Reson. 2010. PMID: 20089429

9

Electric field gradient calculations in paramagnetic compounds using the PAW approach. Application to ²³Na NMR in layered vanadium phosphates.

Cuny J, Yates JR, Gautier R, Furet E, Le Fur E, Le Pollès L. Cuny J, et al. Among authors: le fur e, le polles l. Magn Reson Chem. 2010 Dec;48 Suppl 1:S171-5. doi: 10.1002/mrc.2674. Epub 2010 Sep 5. Magn Reson Chem. 2010. PMID: 20818802

10

Synthesis, crystal and electronic structures, and magnetic properties of LiLn9Mo16O35 (Ln = La, Ce, Pr, and Nd) compounds containing the original cluster Mo16O36.

Gougeon P, Gall P, Cuny J, Gautier R, Le Pollès L, Delevoye L, Trébosc J. Gougeon P, et al. Among authors: le polles l. Chemistry. 2011 Dec 2;17(49):13806-13. doi: 10.1002/chem.201101995. Epub 2011 Nov 3. Chemistry. 2011. PMID: 22052769

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