Publications
2004
Winkler, B; Milman, V; Pickard, CJ,
"Quantum mechanical study of Al/Si disorder in leucite and bicchulite",
Mineralogical Magazine, Vol 68, Issue 5, Page 819-824.
 
Profeta, M; Benoit, M; Mauri, F; Pickard, CJ,
"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",
Journal of the American Chemical Society, Vol 126, Issue 39, Page 12628-12635.
 
Gervais, C; Profeta, M; Babonneau, F; Pickard, CJ; Mauri, F,
"Ab initio calculations of NMR parameters of highly coordinated oxygen sites in aluminosilicates",
Journal of Physical Chemistry B, Vol 108, Issue 35, Page 13249-13253.
 
Strong, RT; Pickard, CJ; Milman, V; Thimm, G; Winkler, B,
"Systematic prediction of crystal structures: An application to sp(3)-hybridized carbon polymorphs",
Physical Review B, Vol 70, Issue 4, Article No. 45101.
 
Yates, JR; Pickard, CJ; Payne, MC; Dupree, R; Profeta, M; Mauri, F,
"Theoretical investigation of oxygen-17 NMR shielding and electric field gradients in glutamic acid polymorphs",
Journal of Physical Chemistry A, Vol 108, Issue 28, Page 6032-6037.
 
Gervais, C; Profeta, M; Lafond, V; Bonhomme, C; Azais, T; Mutin, H; Pickard, CJ; Mauri, F; Babonneau, F,
"Combined ab initio computational and experimental multinuclear solid-state magnetic resonance study of phenylphosphonic acid",
Magnetic Resonance in Chemistry, Vol 42, Issue 5, Page 445-452.
 
Charpentier, T; Ispas, S; Profeta, M; Mauri, F; Pickard, CJ,
"First-principles calculation of O-17, Si-29, and Na-23 NMR spectra of sodium silicate crystals and glasses",
Journal of Physical Chemistry B, Vol 108, Issue 13, Page 4147-4161.