Publications
2005
Csanyi, G; Littlewood, PB; Nevidomskyy, AH; Pickard, CJ; Simons, BD,
"The role of the interlayer state in the electronic structure of superconducting graphite intercalated compounds",
Nature Physics, Vol 1, Issue 1, Page 42-45.
 
Cocula, V; Pickard, CJ; Carter, EA,
"Ultrasoft spin-dependent pseudopotentials",
Journal of Chemical Physics, Vol 123, Issue 21, Article No. 214101.
 
Harris, RK; Ghi, PY; Puschmann, H; Apperley, DC; Griesser, UJ; Hammond, RB; Ma, CY; Roberts, KJ; Pearce, GJ; Yates, JR; Pickard, CJ,
"Structural studies of the polymorphs of carbamazepine, its dihydrate, and two solvates",
Organic Process Research & Development, Vol 9, Issue 6, Page 902-910.
 
Gervais, C; Dupree, R; Pike, KJ; Bonhomme, C; Profeta, M; Pickard, CJ; Mauri, F,
"Combined first-principles computational and experimental multinuclear solid-state NMR investigation of amino acids",
Journal of Physical Chemistry A, Vol 109, Issue 31, Page 6960-6969.
 
Yates, JR; Pham, TN; Pickard, CJ; Mauri, F; Amado, AM; Gil, AM; Brown, SP,
"An investigation of weak CH center dot center dot center dot O hydrogen bonds in maltose anomers by a combination of calculation and experimental solid-state NMR spectroscopy",
Journal of the American Chemical Society, Vol 127, Issue 29, Page 10216-10220.
 
Clark, SJ; Segall, MD; Pickard, CJ; Hasnip, PJ; Probert, MJ; Refson, K; Payne, MC,
"First principles methods using CASTEP",
Zeitschrift fur Kristallographie, Vol 220, Issue 5-6, Page 567-570.
 
Patchkovskii, S; Strong, RT; Pickard, CJ; Un, S,
"Gauge invariance of the spin-other-orbit contribution to the g-tensors of electron paramagnetic resonance",
Journal of Chemical Physics, Vol 122, Issue 21, Article No. 214101.
 
Rossano, S; Mauri, F; Pickard, CJ; Farnan, I,
"First-principles calculation of O-17 and Mg-25 NMR shieldings in MgO at finite temperature: Rovibrational effect in solids",
Journal of Physical Chemistry B, Vol 109, Issue 15, Page 7245-7250.
 
Benoit, M; Profeta, M; Mauri, F; Pickard, CJ; Tuckerman, ME,
"First-principles calculation of the O-17 NMR parameters of a calcium aluminosilicate glass",
Journal of Physical Chemistry B, Vol 109, Issue 13, Page 6052-6060.
 
Hantsch, U; Winkler, B; Pickard, CJ; Gale, JD; Warren, MC; Milman, V; Mauri, F,
"Theoretical investigation of moganite",
European Journal of Mineralogy, Vol 17, Issue 1, Page 21-30.
 
Yates, JR; Dobbins, SE; Pickard, CJ; Mauri, F; Ghi, PY; Harris, RK,
"A combined first principles computational and solid-state NMR study of a molecular crystal: flurbiprofen",
Physical Chemistry Chemical Physics, Vol 7, Issue 7, Page 1402-1407.