| 1 |
Combined first-principles computational and experimental multinuclear solid-state NMR investigation of amino acids
Gervais C, Dupree R, Pike KJ, Bonhomme C, Profeta M, Pickard CJ, Mauri F
Journal of Physical Chemistry A, 109(31), 6960, 2005 |
| 2 |
First-principles calculation of the O-17 NMR parameters of a calcium aluminosilicate glass
Benoit M, Profeta M, Mauri F, Pickard CJ, Tuckerman ME
Journal of Physical Chemistry B, 109(13), 6052, 2005 |
| 3 |
Theoretical investigation of oxygen-17 NMR shielding and electric field gradients in glutamic acid polymorphs
Yates JR, Pickard CJ, Payne MC, Dupree R, Profeta M, Mauri F
Journal of Physical Chemistry A, 108(28), 6032, 2004 |
| 4 |
First-principles calculation of O-17, Si-29, and Na-23 NMR spectra of sodium silicate crystals and glasses
Charpentier T, Ispas S, Profeta M, Mauri F, Pickard CJ
Journal of Physical Chemistry B, 108(13), 4147, 2004 |
| 5 |
Ab initio calculations of NMR parameters of highly coordinated oxygen sites in aluminosilicates
Gervais C, Profeta M, Babonneau F, Pickard CJ, Mauri F
Journal of Physical Chemistry B, 108(35), 13249, 2004 |
| 6 |
First-principles calculation of the O-17 NMR parameters in Ca oxide and Ca aluminosilicates: the partially covalent nature of the Ca-O bond, a challenge for density functional theory
Profeta M, Benoit M, Mauri F, Pickard CJ
Journal of the American Chemical Society, 126(39), 12628, 2004 |
| 7 |
Accurate first principles prediction of O-17 NMR parameters in SiO2: Assignment of the zeolite ferrierite spectrum
Profeta M, Mauri F, Pickard CJ
Journal of the American Chemical Society, 125(2), 541, 2003 |
