Publications
Harris, R; Hodgkinson, P; Pickard, CJ; Yates, JR; Zorin, V,
“Chemical shift computations on a crystallographic basis: some reflections and comments”
Magnetic Resonance in Chemistry, Vol 45, Issue S1, Page S174-S186.
 
De Gortari, I; Galvan, M; Ireta, J; Segall, M; Pickard, CJ; Payne, M,
“Theoretical Investigations of Oxygen-17 NMR Chemical Shifts to Discriminate among Helical Forms”
Journal of Physical Chemistry A, Vol 111, Issue 50, Page 13099-13105.
 
Ashbrook, SE; Berry, AJ; Frost, DJ; Gregorovic, A; Pickard, CJ; Readman, JE; Wimperis, S,
“17O and 29Si NMR Parameters of MgSiO3 Phases from High-Resolution Solid-State NMR Spectroscopy and First-Principles Calculations”
Journal of the American Chemical Society, Vol 129, Issue 43, Page 13213-13224.
 
Joyce, SA; Yates, JR; Pickard, CJ; Mauri, F,
“A first principles theory of nuclear magnetic resonance J-coupling in solid-state systems”
Journal of Chemical Physics, Vol 127, Article No. 204107.
 
Pickard, CJ; Needs, RJ,
“When is H2O not water?”
Journal of Chemical Physics, Vol 127, Article No. 244503.
 
Pickard, CJ; Needs, RJ,
“Metallization of aluminum hydride at high pressures: A first-principles study”
Physical Review B, Vol 76, Article No. 144114.
 
Yates, JR; Pickard, CJ; Mauri, F,
“Calculation of NMR chemical shifts for extended systems using ultrasoft pseudopotentials”
Physical Review B, Vol 76, Issue 2, Article No. 024401.
 
Pickard, CJ; Needs, RJ,
“Structure of phase III of hydrogen”,
Nature Physics, Vol 3, Issue 7, Page 473-476.
 
Pickard, CJ;  Salager, E;  Pintacuda, G; Elena, B;  Emsley, E,
“Resolving Structures from Powders by NMR Crystallography Using Combined Proton Spin Diffusion and Plane Wave DFT Calculations”
Journal of the American Chemical Society,  Vol 129, Issue 29, Page 8932-8933.
 
Zurek, E; Pickard, CJ; Autschbach, J,
"A density functional study of the C-13 NMR chemical shifts in functionalized single-walled carbon nanotubes",
Journal of the American Chemical Society, Vol 129, Issue 14, Page 4430-4439.
 
Ashbrook, SE; Le Polles, L; Pickard, CJ; Berry, AJ; Wimperis, S; Farnan, I,
“First-principles calculations of solid-state O-17 and Si-29 NMR spectra of Mg2SiO4 polymorphs”
Physical Chemistry Chemical Physics, Vol 9, Issue 13, Page 1587-1598.
 
 Csanyi, G; Pickard, CJ; Simons, BD; Needs, RJ,
"Graphite intercalation compounds under pressure: A first-principles density functional theory study",
Physical Review B, Vol 75, Issue 8, Article No. 85432.
 
 Harris, RK; Cadars, S; Emsley, L; Yates, JR; Pickard, CJ; Jetti, RKR; Griesser, UJ,
"NMR crystallography of oxybuprocaine hydrochloride, Modification II degrees",
Physical Chemistry Chemical Physics, Vol 9, Issue 3, Page 360-368.
2007