Recent publications
Pickard, CJ; Needs, RJ,
“Highly compressed ammonia forms an ionic crystal”,
Nature Materials, Vol 7, Issue 10, Pages 775-779.
 
Joyce, SA; Yates, JR; Pickard CJ; Brown, SP,
“Density functional theory calculations of hydrogen-bond-mediated NMR J coupling in the solid state”,
Journal of the American Chemical Society, Vol 130, Issue 38, Pages 12663-12670.
 
Cuny, J; Messaoudi, S; Alonzo, V; Furet, E; Halet, JF; Le Fur, E; Ashbrook, SE; Pickard, CJ; Gautier, R; Le Polles, L,
“DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry”,
Journal of Computational Chemistry, Vol 29, Issue 13, Pages 2279-2287.
 
Zurek, E; Pickard, CJ; Autschbach, J,
“Density functional study of the C-13 NMR chemical shifts in single-walled carbon nanotubes with Stone-Wales defects”,
Journal of Physical Chemistry C, Vol 112, Issue 31, Pages 11744-11750.
 
Wilson, DJ; Winkler, B; Juarez-Arellano, EA; Friedrich, A; Knorr, K; Pickard, CJ; Milman, V,
“Virtual crystal approximation study of nitrido silicates and oxonitridoaluminosilicates”,
Journal of Physics and Chemistry of Solids, Vol 69, Issue 7, Pages 1861-1868.
 
Zurek, E; Pickard, CJ; Autschbach, J,
“Determining the diameter of functionalized single-walled carbon nanotubes with C-13 NMR: A theoretical study”,
Journal of Physical Chemistry C, Vol 112, Issue 25, Pages 9267-9271.
 
Gao, SP; Pickard, CJ; Payne, MC; Zhu, J; Yuan, J,
“Theory of core-hole effects in 1s core-level spectroscopy of the first-row elements”,
Physical Review B, Vol 77, Issue 11, Article No. 115122.
 
Uldry, A; Griffin, JM; Yates, JR; Perez-Torralba, M; Santa Maria, MD; Webber, AL; Beaumont, MLL; Samoson, A; Claramunt, RM; Pickard, CJ; Brown, SP,
“Quantifying Weak Hydrogen Bonding in Uracil and 4-Cyano-4'-ethynylbiphenyl: A Combined Computational and Experimental Investigation of NMR Chemical Shifts in the Solid State”,
Journal of the American Chemical Society, Vol 130, Issue 3, Page 945-954.
 
Chappell, H; Duer, M; Groom, N; Pickard, C; Bristowe, P,
“Probing the surface structure of hydroxyapatite using NMR spectroscopy and first principles calculations”,
Physical Chemistry Chemical Physics, Vol 10, Page 600 - 606.
 
2008