Microsoft word - shit.rtf

S. J. L. Billinge, T. Dykhne, P. Juhas, E. Bozin, R. Taylor, A. J. Florence & K.
Shankland, Characterisation of amorphous and nanocrystalline molecular
materials by total scattering. Crystengcomm, 12, (2010), 1366-1368.
K. Shankland, A. J. Markvardsen, C. Rowlatt, N. Shankland & W. I. F. David, A
benchmark method for global optimization problems in structure determination
from powder diffraction data. Journal of Applied Crystallography, 43, (2010),
401-406.
G. M. Espallargas, F. Zordan, L. A. Marin, H. Adams, K. Shankland, J. van de
Streek & L. Brammer, Rational Modification of the Hierarchy of Intermolecular
Interactions in Molecular Crystal Structures by Using Tunable Halogen Bonds.
Chemistry-a European Journal, 15, (2009), 7554-7568.
T. A. N. Griffin, K. Shankland, J. V. van de Streek & J. Cole, GDASH: a
grid-enabled program for structure solution from powder diffraction data. Journal
of Applied Crystallography, 42, (2009), 356-359.
T. A. N. Griffin, K. Shankland, J. V. van de Streek & J. Cole, MDASH: a
multi-core-enabled program for structure solution from powder diffraction data.
Journal of Applied Crystallography, 42, (2009), 360-361.
S. F. Parker, K. Refson, S. M. Tavender, P. Albers, B. Hannebauer, M. Janik, A.
Muller, J. Martens, M. Watzke, K. Shankland, C. Leech & H. Offermanns,
Vibrational spectroscopy of a compound with a CS7 ring. Journal of Raman
Spectroscopy, 40, (2009), 703-708.
D. M. S. Martins, D. S. Middlemiss, C. R. Pulham, C. C. Wilson, M. T. Weller, P.
F. Henry, N. Shankland, K. Shankland, W. G. Marshall, R. M. Ibberson, K.
Knight, S. Moggach, M. Brunelli & C. A. Morrison, Temperature- and
Pressure-induced Proton Transfer in the 1:1 Adduct Formed between Squaric
Acid and 4,4 '-Bipyridine. Journal of the American Chemical Society, 131, (2009),
3884-3893.
A. J. Florence, J. Bardin, B. Johnston, N. Shankland, T. A. N. Griffin & K. Shankland, Structure determination from powder data: Mogul and CASTEP. Zeitschrift Fur Kristallographie, 2009), 215-220. K. Shankland, T. A. N. Griffin, J. van de Streek, J. C. Cole, N. Shankland, A. J. Florence & W. I. F. David, Large-scale distributed computing for accelerated structure solution. Zeitschrift Fur Kristallographie, 2009), 227-232. W. I. F. David & K. Shankland, Structure determination from powder diffraction
data. Acta Crystallographica Section A, 64, (2008), 52-64.
C. K. Leech, F. P. A. Fabbiani, K. Shankland, W. I. F. David & R. M. Ibberson, Accurate molecular structures of chlorothiazide and hydrochlorothiazide by joint
refinement against powder neutron and X-ray diffraction data. Acta
Crystallographica Section B-Structural Science, 64, (2008), 101-107.
P. Fernandes, A. J. Florence, F. Fabbiani, W. I. F. David & K. Shankland,
Urea-N,N-dimethylacetamide (1/1). Acta Crystallographica Section E-Structure
Reports Online, 64, (2008), O355-U1571.
R. Moreno-Fuquen, J. Valderrama-N, K. Shankland, F. P. A. Fabbiani & A. J.
Markvardsen, Three-centre hydrogen bonds in triphenylphosphine
oxide-hydroquinone (1/1). Acta Crystallographica Section E-Structure Reports
Online, 64, (2008), O367-U1679.
A. Johnston, A. J. Florence, F. J. A. Fabianni, K. Shankland & C. T. Bedford,
Cytenamide acetic acid solvate. Acta Crystallographica Section E-Structure
Reports Online, 64, (2008), O1175-U3062.
A. Johnston, A. J. Florence, F. J. A. Fabianni, K. Shankland, C. T. Bedford & J.
Bardin, Cytenamide trifluoroacetic acid solvate. Acta Crystallographica Section
E-Structure Reports Online, 64, (2008), O1215-U1449.
A. Johnston, A. J. Florence, F. J. A. Fabbiani, K. Shankland & C. T. Bedford,
Cytenamide-butyric acid (1/1). Acta Crystallographica Section E-Structure
Reports Online, 64, (2008), O1295-U2200.
A. Johnston, A. J. Florence, F. J. A. Fabbiani, K. Shankland & C. T. Bedford,
Cytenamide-1,4-dioxane(2/1). Acta Crystallographica Section E-Structure
Reports Online, 64, (2008), O1345-U2649.
A. J. Florence, K. Shankland, T. Gelbrich, M. B. Hursthouse, N. Shankland, A.
Johnston, P. Fernandes & C. K. Leech, A catemer-to-dimer structural
transformation in cyheptamide. Crystengcomm, 10, (2008), 26-28.
S. Janbon, R. J. Davey & K. Shankland, The crystal structure of a metastable
polymorph of para-azoxyanisole. Crystengcomm, 10, (2008), 279-282.
S. Mohamed, S. A. Barnett, D. A. Tocher, S. L. Price, K. Shankland & C. K.
Leech, Discovery of three polymorphs of 7-fluoroisatin reveals challenges in
using computational crystal structure prediction as a complement to experimental
screening. Crystengcomm, 10, (2008), 399-404.
A. J. Florence, C. T. Bedford, F. P. A. Fabbiani, K. Shankland, T. Gelbrich, M. B.
Hursthouse, N. Shankland, A. Johnston & P. Fernandes, Two-dimensional
similarity between forms I and II of cytenamide, a carbamazepine analogue.
Crystengcomm, 10, (2008), 811-813.
P. Fernandes, K. Shankland, W. I. F. David, A. J. Markvardsen, A. J. Florence,
N. Shankland & C. K. Leech, A differential thermal expansion approach to crystal
structure determination from powder diffraction data. Journal of Applied
Crystallography, 41, (2008), 1089-1094.
A. J. Markvardsen, K. Shankland, W. I. F. David, J. C. Johnston, R. M. Ibberson,
M. Tucker, H. Nowell & T. Griffin, ExtSym: a program to aid space-group
determination from powder diffraction data. Journal of Applied Crystallography,
41, (2008), 1177-1181.
A. Torrisi, C. K. Leech, K. Shankland, W. I. F. David, R. M. Ibberson, J.
Benet-Buchholz, R. Boese, M. Leslie, C. R. A. Catlow & S. L. Price, Solid phases
of cyclopentane: Combined experimental and simulation study. Journal of
Physical Chemistry B, 112, (2008), 3746-3758.
F. P. A. Fabbiani, C. K. Leech, K. Shankland, A. Johnston, P. Fernandes, A. J.
Florence & N. Shankland, Hirshfeld surface analysis of two bendroflumethiazide
solvates. Acta Crystallographica Section C-Crystal Structure Communications,
63, (2007), O659-O663.
P. Fernandes, A. J. Florence, K. Shankland, P. G. Karamertzanis, A. T. Hulme &
R. P. Anandamanoharan, Powder study of (R)-1-phenylethylammonium
(R)-2-phenylbutyrate form 3. Acta Crystallographica Section E-Structure Reports
Online, 63, (2007), O202-O204.
C. K. Leech, A. J. Florence, K. Shankland, N. Shankland & A. Johnston, A
low-temperature redetermination of cyheptamide. Acta Crystallographica Section
E-Structure Reports Online, 63, (2007), O205-O206.
P. Fernandes, A. Florence, K. Shankland, P. G. Karamertzanis, A. T. Hulme & P.
Anandamanoharan, Powder study of (R)-1-phenylethylammonium
(R)-2-phenylbutyrate form 2. Acta Crystallographica Section E-Structure Reports
Online, 63, (2007), O247-O249.
C. K. Leech, A. J. Florence, K. Shankland, N. Shankland & A. Johnston,
10,11-dihydrocarbamazepine (form III). Acta Crystallographica Section
E-Structure Reports Online, 63, (2007), O675-O677.
R. Moreno-Fuquen, K. Shankland & F. P. A. Fabbiani, 6-Methoxyquinoline
N-oxide-hydroquinone (2/1). Acta Crystallographica Section E-Structure Reports
Online, 63, (2007), O2891-U2334.
K. Shankland, C. K. Leech, S. Mohamed, S. A. Barnett & D. A. Tocher,
7-Fluoroisatin-1,4-dioxane(1/1). Acta Crystallographica Section E-Structure
Reports Online, 63, (2007), O3574-U4110.
P. Fernandes, C. K. Leech, A. Johnston, K. Shankland, W. I. F. David, N.
Shankland & A. J. Florence, (S)-trichlormethiazide. Acta Crystallographica
Section E-Structure Reports Online, 63, (2007), O3685-U1934.
A. Johnston, A. J. Florence, K. Shankland, C. K. Leech, N. Shankland & P.
Fernandes, 10,11-dihydrocarbamazepine-dimethyl sulfoxide (1/1). Acta
Crystallographica Section E-Structure Reports Online, 63, (2007), O3918-U4034.
P. Fernandes, A. Johnston, C. K. Leech, K. Shankland, W. I. F. David & A. J.
Florence, Hydroflumethiazide dimethyl sulfoxide disolvate. Acta
Crystallographica Section E-Structure Reports Online, 63, (2007), O3956-U2156.
P. Fernandes, J. Bardin, A. Johnston, A. J. Florence, C. K. Leech, W. I. F. David
& K. Shankland, Carbamazepine trifluoroacetic acid solvate. Acta
Crystallographica Section E-Structure Reports Online, 63, (2007), O4269-U2927.
P. Fernandes, A. J. Florence, F. Fabbiani, W. I. F. David & K. Shankland,
Urea-N,N-dimethylformamide (3/1). Acta Crystallographica Section E-Structure
Reports Online, 63, (2007), O4861-U6485.
A. Johnston, A. J. Florence, N. Shankland, A. R. Kennedy, K. Shankland & S. L.
Price, Crystallization and crystal energy landscape of hydrochlorothiazide.
Crystal Growth & Design, 7, (2007), 705-712.
P. Fernandes, K. Shankland, A. J. Florence, N. Shankland & A. Johnston,
Solving molecular crystal structures from X-ray powder diffraction data: The
challenges posed by gamma-carbamazepine and chlorothiazide
N,N,-dimethylformamide (1/2) solvate. Journal of Pharmaceutical Sciences, 96,
(2007), 1192-1202.
A. T. Hulme, A. Johnston, A. J. Florence, P. Fernandes, K. Shankland, C. T.
Bedford, G. W. A. Welch, G. Sadiq, D. A. Haynes, W. D. S. Motherwell, D. A.
Tocher & S. L. Price, Search for a predicted hydrogen bonding motif - A
multidisciplinary investigation into the polymorphism of
3-azabicyclo[3.3.1]nonane-2,4-dione. Journal of the American Chemical Society,
129, (2007), 3649-3657.
G. M. Espallargas, M. Hippler, A. J. Florence, P. Fernandes, J. van de Streek, M.
Brunelli, W. I. F. David, K. Shankland & L. Brammer, Reversible gas uptake by a
nonporous crystalline solid involving multiple changes in covalent bonding.
Journal of the American Chemical Society, 129, (2007), 15606-15614.
S. A. Barnett, C. K. Broder, K. Shankland, W. I. F. David, R. M. Ibberson & D. A.
Tocher, Single-crystal X-ray and neutron powder diffraction investigation of the
phase transition in tetrachlorobenzene. Acta Crystallographica Section
B-Structural Science, 62, (2006), 287-295.
C. K. Leech, S. A. Barnett, K. Shankland, M. Gutmann & C. C. Wilson, Accurate
molecular structures and hydrogen bonding in two polymorphs of
ortho-acetamidobenzamide by single-crystal neutron diffraction. Acta
Crystallographica Section B-Structural Science, 62, (2006), 926-930.
P. Fernandes, A. J. Florence, K. Shankland, N. Shankland & A. Johnston,
Powder study of chlorothiazide N,N-dimethyl-formamide solvate. Acta
Crystallographica Section E-Structure Reports Online, 62, (2006), O2216-O2218.
A. T. Hulme, P. Fernandes, A. Florence, A. Johnston & K. Shankland, Powder
study of 3-azabicyclo[3.3.1]nonane-2,4-dione form 2. Acta Crystallographica
Section E-Structure Reports Online, 62, (2006), O3046-O3048.
A. T. Hulme, P. Fernandes, A. Florence, A. Johnston & K. Shankland, Powder
study of 3-azabicyclo[3.3.1]nonane-2,4-dione 1-methylnaphthalene hemisolvate.
Acta Crystallographica Section E-Structure Reports Online, 62, (2006),
O3752-O3754.
A. J. Florence, C. K. Leech, N. Shankland, K. Shankland & A. Johnston, Control
and prediction of packing motifs: a rare occurrence of carbamazepine in a
catemeric configuration. Crystengcomm, 8, (2006), 746-747.
W. I. F. David, K. Shankland, J. van de Streek, E. Pidcock, W. D. S. Motherwell &
J. C. Cole, DASH: a program for crystal structure determination from powder
diffraction data. Journal of Applied Crystallography, 39, (2006), 910-915.
A. J. Florence, A. Johnston, P. Fernandes, N. Shankland & K. Shankland, An
automated platform for parallel crystallization of small organic molecules. Journal
of Applied Crystallography, 39, (2006), 922-924.
G. M. Espallargas, L. Brammer, J. van de Streek, K. Shankland, A. J. Florence &
H. Adams, Reversible extrusion and uptake of HCl molecules by crystalline solids
involving coordination bond cleavage and formation. Journal of the American
Chemical Society, 128, (2006), 9584-9585.
P. Fernandes, A. Florence, K. Shankland & W. I. F. David, Powder diffraction
study of 1,2 : 3,4-dibenzanthracene. Acta Crystallographica Section E-Structure
Reports Online, 61, (2005), O1483-O1485.
A. Florence, A. Johnston, P. Fernandes, K. Shankland, H. N. E. Stevens, S.
Osmundsen & A. B. Mullen, Powder study of hydrochlorothiazide form II. Acta
Crystallographica Section E-Structure Reports Online, 61, (2005), O2798-O2800.
A. J. Florence, A. Johnston & K. Shankland, Powder study of hydrochlorothiazide-methyl acetate (1/1). Acta Crystallographica Section E-Structure Reports Online, 61, (2005), O2974-O2977.
W. I. F. David, K. Shankland, C. R. Pulham, N. Blagden, R. J. Davey & M. Song,
Polymorphism in benzamide. Angewandte Chemie-International Edition, 44,
(2005), 7032-7035.
G. R. Lewis, G. Steele, L. McBride, A. J. Florence, A. R. Kennedy, N. Shankland,
W. I. F. David, K. Shankland & S. J. Teat, Hydrophobic vs. hydrophilic: Ionic
competition in remacemide salt structures. Crystal Growth & Design, 5, (2005),
427-438.
N. Blagden, R. Davey, G. Dent, M. Song, W. I. F. David, C. R. Pulham & K.
Shankland, Woehler and Liebig revisited: A small molecule reveals its secrets -
The crystal structure of the unstable polymorph of benzamide solved after 173
years. Crystal Growth & Design, 5, (2005), 2218-2224.
A. J. Markvardsen, K. Shankland, W. I. F. David & G. Didlick, Characterization of
a hybrid Monte Carlo search algorithm for structure determination. Journal of
Applied Crystallography, 38, (2005), 107-111.
A. J. Florence, N. Shankland, K. Shankland, W. I. F. David, E. Pidcock, X. L. Xu,
A. Johnston, A. R. Kennedy, P. J. Cox, J. S. O. Evans, G. Steele, S. D. Cosgrove
& C. S. Frampton, Solving molecular crystal structures from laboratory X-ray
powder diffraction data with DASH: the state of the art and challenges. Journal of
Applied Crystallography, 38, (2005), 249-259.
K. Shankland, A. R. Kennedy & W. I. F. David, Polymorphism in tetra-aryl
biphenyl diamine hole transport materials: resolving the conflicting literature on
N, N '-diphenyl-N, N '-bis(3,3'-methylphenyl)-1(1,1 '-biphenyl)1-4,4 '-diamine by
high-resolution powder diffraction. Journal of Materials Chemistry, 15, (2005),
4838-4844.
A. Johnston, A. J. Florence, K. Shankland, A. Markvardsen, N. Shankland, G.
Steele & S. D. Cosgrove, Powder study of
N-[2-(4-hydroxy-2-oxo-2,3-dihydro-1,3-benzothiazol-7-yl)ethyl]-3-[2-(2-n
aphthalen-1-ylethoxy)ethylsulfonyl]propylaminium benzoate. Acta
Crystallographica Section E-Structure Reports Online, 60, (2004), O1751-O1753.
K. Shankland, Global Rietveld refinement. Journal of Research of the National
Institute of Standards and Technology, 109, (2004), 143-154.
D. Graham, A. R. Kennedy, C. J. McHugh, W. E. Smith, W. I. F. David, K.
Shankland & N. Shankland, The crystal structures of three primary products from
the selective reduction of 2,4,6-trinitrotoluene. New Journal of Chemistry, 28,
(2004), 161-165.
K. Shankland, A. J. Markvardsen & W. I. F. David, Powder diffraction based
structural studies of pharmaceuticals. Zeitschrift Fur Kristallographie, 219,
(2004), 857-865.
A. Sanchez-Migallon, A. de la Hoz, C. Lopez, R. M. Claramunt, L. Infantes, S.
Motherwell, K. Shankland, H. Nowell, I. Alkorta & J. Elguero, The structure of
N-1-hydroxylophine N-3-oxide (=1-hydroxy-2,4,5-triphenyl-1H-imidazole 3-oxide)
in the solid state. Helvetica Chimica Acta, 86, (2003), 1026-1039.
A. J. Florence, B. Baumgartner, C. Weston, N. Shankland, A. R. Kennedy, K.
Shankland & W. I. F. David, Indexing powder patterns in physical form screening:
Instrumentation and data quality. Journal of Pharmaceutical Sciences, 92,
(2003), 1930-1938.
M. S. Khan, M. R. A. Al-Mandhary, M. K. Al-Suti, T. C. Corcoran, Y. Al-Mahrooqi,
J. P. Attfield, N. Feeder, W. I. F. David, K. Shankland, R. H. Friend, A. Kohler, E.
A. Marseglia, E. Tedesco, C. C. Tang, P. R. Raithby, J. C. Collings, K. P.
Roscoe, A. S. Batsanov, L. M. Stimson & T. B. Marder, Synthesis and optical
characterisation of platinum(II) poly-yne polymers incorporating substituted
1,4-diethynylbenzene derivatives and an investigation of the intermolecular
interactions in the diethynylbenzene molecular precursors. New Journal of
Chemistry, 27, (2003), 140-149.
A. J. Markvardsen, W. I. F. David & K. Shankland, A maximum-likelihood method
for global-optimization-based structure determination from powder diffraction
data. Acta Crystallographica Section A, 58, (2002), 316-326.
J. C. Johnston, W. I. F. David, A. J. Markvardsen & K. Shankland, A hybrid
Monte Carlo method for crystal structure determination from powder diffraction
data. Acta Crystallographica Section A, 58, (2002), 441-447.
D. A. Middleton, X. Peng, D. Saunders, K. Shankland, W. I. F. David & A. J. Markvardsen, Conformational analysis by solid-state NMR and its application to restrained structure determination from powder diffraction data. Chemical Communications, 2002), 1976-1977. K. Shankland, L. McBride, W. I. F. David, N. Shankland & G. Steele, Molecular,
crystallographic and algorithmic factors in structure determination from powder
diffraction data by simulated annealing. Journal of Applied Crystallography, 35,
(2002), 443-454.
A. R. Kennedy, W. E. Smith, D. R. Tackley, W. I. F. David, K. Shankland, B.
Brown & S. J. Teat, Tetraaryl biphenyl diamine hole transport materials: a
structural study utilizing both single crystal and high resolution powder diffraction.
Journal of Materials Chemistry, 12, (2002), 168-172.
H. Nowell, J. P. Attfield, J. C. Cole, P. J. Cox, K. Shankland, S. J. Maginn & W.
D. S. Motherwell, Structure solution and refinement of tetracaine hydrochloride
from X-ray powder diffraction data. New Journal of Chemistry, 26, (2002),
469-472.
R. Dinnebier, H. W. Lerner, L. Ding, K. Shankland, W. I. F. David, P. W.
Stephens & M. Wagner, One-dimensional spin chains from Cu-II ions and
2,5-bis(pyrazol-1-yl)-1,4-dihydroxybenzene. Zeitschrift Fur Anorganische Und
Allgemeine Chemie, 628, (2002), 310-314.
A. J. Markvardsen, W. I. F. David, J. C. Johnson & K. Shankland, A probabilistic
approach to space-group determination from powder diffraction data. Acta
Crystallographica Section A, 57, (2001), 47-54.
N. Shankland, W. I. F. David, K. Shankland, A. R. Kennedy, C. S. Frampton & A. J. Florence, Structural transformations in zopiclone. Chemical Communications, 2001), 2204-2205. H. Kisch, B. Eisen, R. Dinnebier, K. Shankland, W. I. F. David & F. Knoch,
Charge-transfer complexes of metal dithiolenes, part XXVII - Chiral
metal-dithiolene/viologen ion pairs: Synthesis and electrical conductivity.
Chemistry-a European Journal, 7, (2001), 738-748.
S. F. Parker, C. C. Wilson, J. Tomkinson, D. A. Keen, K. Shankland, A. J.
Ramirez-Cuesta, P. C. H. Mitchell, A. J. Florence & N. Shankland, Structure and
dynamics of maleic anhydride. Journal of Physical Chemistry A, 105, (2001),
3064-3070.
L. Smrcok, B. Koppelhuber-Bitschnau, K. Shankland, W. I. F. David, D. Tunega &
R. Resel, Decafluoroquarterphenyl - crystal and molecular structure solved from
X-ray powder data. Zeitschrift Fur Kristallographie, 216, (2001), 63-66.
C. C. Wilson, K. Shankland & N. Shankland, Single-crystal neutron diffraction of
urea-phosphoric acid: evidence for H-atom migration in a short hydrogen bond
between 150 K and 350 K. Zeitschrift Fur Kristallographie, 216, (2001), 303-306.
R. E. Dinnebier, M. Schweiger, B. Bildstein, K. Shankland, W. I. F. David, A.
Jobst & S. van Smaalen, The disordered structure of tetraferrocenyl-[3]cumulene,
(Fc)(2)C = C = C = C(Fc)(2), by simulated annealing using synchrotron powder
diffraction data. Journal of Applied Crystallography, 33, (2000), 1199-1207.
C. S. Frampton, K. S. Knight, N. Shankland & K. Shankland, Single-crystal X-ray
diffraction analysis of pyrene II at 93 K. Journal of Molecular Structure, 520,
(2000), 29-32.
R. M. Ibberson, W. I. F. David, S. Parsons, M. Prager & K. Shankland, The crystal structures of m-xylene and p-xylene, C8D10, at 4.5 K. Journal of
Molecular Structure, 524, (2000), 121-128.
R. E. Dinnebier, P. Sieger, H. Nar, K. Shankland & W. I. F. David, Structural
characterization of three crystalline modifications of telmisartan by single crystal
and high-resolution X-ray powder diffraction. Journal of Pharmaceutical
Sciences, 89, (2000), 1465-1479.
R. E. Dinnebier, M. Wagner, F. Peters, K. Shankland & W. I. F. David, Crystal
structure of the [(C5H4BMe2)(2)Fe]-4,4 '-bipyridine polymer from high resolution
X-ray powder diffraction. Zeitschrift Fur Anorganische Und Allgemeine Chemie,
626, (2000), 1400-1405.
W. I. F. David, K. Shankland & N. Shankland, Routine determination of molecular crystal structures from powder diffraction data. Chemical Communications, 1998), 931-932. T. Csoka, W. I. F. David & K. Shankland (1998). Crystal structure determination from powder diffraction data by the application of a genetic algorithm, Vol. 278-2, Epdic 5, Pts 1 and 2, edited by R. Delhez & E. J. Mittemeijer, pp. 294-299. N. Shankland, A. J. Florence, P. J. Cox, C. C. Wilson & K. Shankland,
Conformational analysis of Ibuprofen by crystallographic database searching and
potential energy calculation. International Journal of Pharmaceutics, 165, (1998),
107-116.
K. Shankland, W. I. F. David, T. Csoka & L. McBride, Structure solution of
Ibuprofen from powder diffraction data by the application of a genetic algorithm
combined with prior conformational analysis. International Journal of
Pharmaceutics, 165, (1998), 117-126.
M. Tremayne, B. M. Kariuki, K. D. M. Harris, K. Shankland & K. S. Knight, Crystal
structure solution from neutron powder diffraction data by a new Monte Carlo
approach incorporating restrained relaxation of the molecular geometry. Journal
of Applied Crystallography, 30, (1997), 968-974.
K. Shankland, W. I. F. David & D. S. Sivia, Routine ab initio structure
determination of chlorothiazide by X-ray powder diffraction using optimised data
collection and analysis strategies. Journal of Materials Chemistry, 7, (1997),
569-572.
S. F. Parker, K. Shankland, J. C. Sprunt & U. A. Jayasooriya, The nine modes of
complexed water. Spectrochimica Acta Part a-Molecular and Biomolecular
Spectroscopy, 53, (1997), 2333-2339.
K. Shankland, W. I. F. David & T. Csoka, Crystal structure determination from powder diffraction data by the application of a genetic algorithm. Zeitschrift Fur Kristallographie, 212, (1997), 550-552.
K. S. Knight, K. Shankland, W. I. F. David, N. Shankland & S. W. Love, The
crystal structure of perdeuterated pyrene II at 4.2 K. Chemical Physics Letters,
258, (1996), 490-494.
K. Shankland & K. S. Knight, Some observations on the crystal structure of
(R,S)-propranolol hydrochloride. International Journal of Pharmaceutics, 137,
(1996), 255-259.
K. Shankland & D. S. Sivia, Unit cell determination of sotalol hydrochloride by
powder X-ray diffraction. International Journal of Pharmaceutics, 139, (1996),
9-14.
N. Shankland, S. W. Love, D. G. Watson, K. S. Knight, K. Shankland & W. I. F.
David, Constrained Rietveld refinement of [beta-H-1(1)] decadeuteriodopamine
deuteriobromide using powder neutron diffraction data. Journal of the Chemical
Society-Faraday Transactions, 92, (1996), 4555-4559.
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