Kenneth Shankland
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+44 (0) 118 378 5089
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Professor
- Director of Pharmaceutics & Pharmaceutical Chemistry, REF Impact Case Studies for Pharmacy
Areas of interest
Kenneth's main scientific interests lie in the area of structures and transformations in pharmaceutical materials and he is heavily involved in software development for crystallographic analysis of these and other systems. His work with Prof. Bill David of the STFC Rutherford Lab on the subject of global optimisation strategies for the structure determination of molecular materials from powder diffraction data led to the publication of several key papers in the field and ultimately to the production of the DASH software package. DASH is marketed to both academic and industrial users by the Cambridge Crystallographic Data Centre.
His underlying interest in the use of computing methodologies to further this work has seen particular utility in the development of highly parallelised versions of DASH and other closely-related codes that run on distributed computing systems, including cloud services. He is an expert user of the CAF's D8 powder diffractometers and a regular user of diffraction beamlines at central facilities.
He is a member of the IUCr Commission on Powder Diffraction and the IUCr Sub-Committee on the Union Calendar. He has written a chapter on powder diffraction for the forthcoming IUCr International Tables Volume H.
He currently has two PhD students and two post-doctoral research assistants working in the area of structure determination and quantitative phase analysis, on materials as diverse as pharmaceuticals, foodstuffs and frameworks. He has an h-index of 32, and 4 of his 128 scientific publications have been cited more than 100 times.
Kenneth is a co-director of the "Power of Powder Diffraction" Crystallography Course at Erice in June 2011.
Websites/blogs
- Books: Co-editor of "Structure Determination from Powder Diffraction Data" International Union of Crystallography Monographs on Crystallography, 13. More than 1000 copies sold.
Publications
- Bryant, L. , Shankland, K. , Straker, H. , Johnston, C. , Lees, N. , Cobb, A. (2021) Enantioselective organocatalytic synthesis of bicyclic resorcinols via an intramolecular Friedel-Crafts-type 1,4-addition: access to cannabidiol analogues. Advanced Synthesis and Catalysis , 363 (16). pp. 4067-4074. ISSN: 1615-4169 | doi: https://dx.doi.org/10.1002/adsc.202100647
- Spillman, M. and Shankland, K. (2021) GALLOP: accelerated molecular crystal structure determination from powder diffraction data. CrystEngComm ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/D1CE00978H
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Beamish-Cook, J.
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Shankland, K.
,
Murray, C.
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Vaqueiro, P.
ORCID: 0000-0001-7545-6262
(2021)
Insights into the mechanochemical synthesis of MOF-74.
Crystal Growth & Design
, 21
(5).
pp.
3047-3055.
ISSN:
1528-7483
|
doi:
https://dx.doi.org/10.1021/acs.cgd.1c00213
- Parker, S. , Funnell, N. , Shankland, K. , Kabova, E. , Häußner, T. , Hasselback, H. , Braune, S. , Kobler, C. , Albers, P. (2021) Structure and spectroscopy of methionyl-methionine for aquaculture. Scientific Reports , 11 ISSN: 2045-2322 | doi: https://dx.doi.org/10.1038/s41598-020-80385-z
- Townsend, D. , Shankland, K. , Weymouth-Wilson, A. , Komsta, Z. , Evans, T. , Cobb, A. (2020) Synthesis of an intriguing steroidal constitutional isomer. Tetrahedron Letters , 61 (23). ISSN: 0040-4039 | doi: https://dx.doi.org/10.1016/j.tetlet.2020.151942
- Townsend, D. , Shankland, K. , Weymouth-Wilson, A. , Komsta, Z. , Evans, T. , Cobb, A. (2020) Highly enantioselective, organocatalytic and scalable synthesis of a rare cis-cis-tricyclic diterpenoid. Chemistry- A European Journal , 26 (16). pp. 3504-3508. ISSN: 1521-3765 | doi: https://dx.doi.org/10.1002/chem.202000164
- Al Rahal, O. , Majumder, M. , Spillman, M. , van de Streek, J. , Shankland, K. (2020) Co-crystal structures of furosemide:urea and carbamazepine:indomethacin determined from powder x-ray diffraction data. Crystals , 10 (1). pp 0. ISSN: 2073-4352 | doi: https://dx.doi.org/10.3390/cryst10010042
- Fanelli, R. , Berta, D. , Foldes, T. , Rosta, E. , Atkinson, R. , Hofmann, H. , Shankland, K. , Cobb, A. (2020) Organocatalytic access to a cis-Cyclopentyl-gamma-amino acid: an intriguing model of selectivity and formation of a stable 10/12-helix from the corresponding gamma/alpha-peptide. Journal of the American Chemical Society , 142 (3). pp. 1382-1393. ISSN: 1520-5126 | doi: https://dx.doi.org/10.1021/jacs.9b10861
- Schweicher, G. , D'Avino, G. , Ruggiero, M. , Harkin, D. , Broch, K. , Venkateshvaran, D. , Liu, G. , Richard, A. , Ruzié, C. , Armstrong, J. , Kennedy, A. , Shankland, K. , Takimiya, K. , Geerts, Y. , Zeitler, J. , Fratini, S. , Sirringhaus, H. (2019) Chasing the ‘killer’ phonon mode for the rational design of low disorder, high mobility molecular semiconductors. Advanced Materials , 31 (43). ISSN: 0935-9648 | doi: https://dx.doi.org/10.1002/adma.201902407
- Nicholls, D. , Elleman, C. , Shankland, N. , Shankland, K. (2019) A new crystalline form of αβ-D-lactose prepared by oven drying a concentrated aqueous solution of D-lactose. Acta Crystallographica Section C - Crystal Structure Communications , 75 (7). pp. 904-909. ISSN: 1600-5759 | doi: https://dx.doi.org/10.1107/S2053229619008210
- Salimi, S. , Hart, L. , Feula, A. , Hermida-Merino, D. , Touré, A. , Kabova, E. , Ruiz-Cantu, L. , Irvine, D. , Wildman, R. , Shankland, K. , Hayes, W. (2019) Property enhancement of healable supramolecular polyurethanes. European Polymer Journal , 118 pp. 88-96. ISSN: 0014-3057 | doi: https://dx.doi.org/10.1016/j.eurpolymj.2019.05.042
- Cobb, A. , Dell’Isola, A. , Abdulsattar, B. , McLachlan, M. , Neuman, B. , Müller, C. , Shankland, K. , Al-Mulla, H. , Binks, A. , Elvidge, W. (2018) Synthesis and antiviral activity of novel spirocyclic nucleosides. New Journal of Chemistry , 42 (22). pp. 18363-18380. ISSN: 1144-0546 | doi: https://dx.doi.org/10.1039/c8nj02777c
- Gadd, A. , Castelletto, V. , Kabova, E. , Shankland, K. , Perrie, Y. , Hamley, I. , Cobb, A. , Greco, F. , Edwards, A. (2018) High potency of lipid conjugated TLR7 agonist requires nanoparticulate or liposomal formulation. European Journal of Pharmaceutical Sciences , 123 pp. 268-276. ISSN: 0928-0987 | doi: https://dx.doi.org/10.1016/j.ejps.2018.07.048
- Kabova, E. , Blundell, C. , Shankland, K. (2018) Pushing the limits of molecular crystal structure determination from powder diffraction data in high-throughput chemical environments. Journal of Pharmaceutical Sciences , 107 (8). pp. 2042-2047. ISSN: 0022-3549 | doi: https://dx.doi.org/10.1016/j.xphs.2018.04.010
- Nicholls, D. , Shankland, K. , Spillman, M. , Elleman, C. (2018) Rietveld-based quantitative phase analysis of sugars in confectionery. Food Analytical Methods , 11 (10). pp. 2673-2681. ISSN: 1936-976X | doi: https://dx.doi.org/10.1007/s12161-018-1243-9
- Nillson Lill, S. , Widdifield, C. , Pettersen, A. , Ankarberg, A. , Lindkvist, M. , Aldred, P. , Gracin, S. , Shankland, N. , Shankland, K. , Schantz, S. , Emsley, L. (2018) Elucidating an amorphous form stabilization mechanism of tenapanor hydrochloride: crystal structure analysis using Xray diffraction, NMR crystallography and molecular modelling. Molecular Pharmaceutics , 15 (4). pp. 1476-1487. ISSN: 1543-8392 | doi: https://dx.doi.org/10.1021/acs.molpharmaceut.7b01047
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Parker, J.
ORCID: 0000-0003-4121-5481
,
Lignou, S.
,
Shankland, K.
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Kurwie, P.
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Griffiths, H.
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Baines, D.
(2018)
Development of a technology for reducing polycyclic aromatic hydrocarbons in smoked food and smoked ingredients.
Journal of Agricultural and Food Chemistry
, 66
(10).
pp.
2449-2458.
ISSN:
0021-8561
|
doi:
https://dx.doi.org/10.1021/acs.jafc.6b05399
- Kabova, E. , Cole, J. , Korb, O. , Williams, A. , Shankland, K. (2017) Improved crystal structure solution from powder diffraction data by the use of conformational information. Journal of Applied Crystallography , 50 pp. 1421-1427. ISSN: 0021-8898 | doi: https://dx.doi.org/10.1107/S1600576717012596
- Kabova, E. , Cole, J. , Korb, O. , López-Ibáñez, M. , Williams, A. , Shankland, K. (2017) Improved performance of crystal structure solution from powder diffraction data through parameter tuning of a simulated annealing algorithm. Journal of Applied Crystallography , 50 pp. 1411-1420. ISSN: 0021-8898 | doi: https://dx.doi.org/10.1107/S1600576717012602
- Ravishankar, D. , Salamah, M. , Attina, A. , Pothi, R. , Vallance, T. , Javed, M. , Williams, H. , Alzahrani, E. , Kabova, E. , Vaiyapuri, R. , Shankland, K. , Gibbins, J. , Strohfeldt, K. , Greco, F. , Osborn, H. , Vaiyapuri, S. (2017) Ruthenium-conjugated chrysin analogues modulate platelet activity, thrombus formation and haemostasis with enhanced efficacy. Scientific Reports , 7 ISSN: 2045-2322 | doi: https://dx.doi.org/10.1038/s41598-017-05936-3
- Al-Ani, W. , Shankland, K. , Cobb, A. (2016) Asymmetric organocatalytic synthesis of cyclopentane γ-nitroketones. Synlett , 27 (1). pp. 17-20. ISSN: 0936-5214 | doi: https://dx.doi.org/10.1055/s-0035-1560504
- Spillman, M. , Shankland, K. , Williams, A. , Cole, J. (2015) CDASH: a cloud-enabled program for structure solution from powder diffraction data. Journal of Applied Crystallography , 48 (6). pp. 2033-2039. ISSN: 0021-8898 | doi: https://dx.doi.org/10.1107/S160057671502049X
- Aitken, L. , Hammond, L. , Sundaram, R. , Shankland, K. , Brown, G. , Cobb, A. (2015) Asymmetric cyclopropanation of conjugated cyanosulfones using a novel cupreine organocatalyst: rapid access to d3-amino acids. Chemical Communications , 51 (70). pp. 13558-13561. ISSN: 1359-7345 | doi: https://dx.doi.org/10.1039/c5cc05158d
- Warzecha, M. , Calvo-Castro, J. , Kennedy, A. , Macpherson, A. , Shankland, K. , Shankland, N. , McLean, A. , McHugh, C. (2015) Detection of nitroaromatic vapours with diketopyrrolopyrrole thin films: exploring the role of structural order and morphology on thin film properties and fluorescence quenching efficiency. Chemical Communications , 51 (6). pp. 1143-1146. ISSN: 1359-7345 | doi: https://dx.doi.org/10.1039/c4cc08468c
- Mazzeo, P. , Maini, L. , Petrolati, A. , Fattori, V. , Shankland, K. , Braga, D. (2014) Phosphorescence quantum yield enhanced by intermolecular hydrogen bonds in Cu4I4 clusters in the solid state. Dalton Transactions , 43 (25). pp. 9448-9455. ISSN: 1364-5447 | doi: https://dx.doi.org/10.1039/c4dt00218k
- Arlin, J. , Bhardwaj, R. , Johnston, A. , Miller, G. , Bardin, J. , MacDougall, F. , Fernandes, P. , Shankland, K. , David, W. , Florence, A. (2014) Structure and stability of two polymorphs of creatine and its monohydrate. Crystengcomm , 16 (35). pp. 8197-8204. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/c4ce00508b
- Dell'Isola, A. , McLachlan, M. , Neuman, B. , Al-Mullah, H. , Binks, A. , Elvidge, W. , Shankland, K. , Cobb, A. (2014) Synthesis and antiviral properties of spirocyclic [1,2,3]-triazolooxazine nucleosides. Chemistry- A European Journal , 20 (37). pp. 11685-11689. ISSN: 0947-6539 | doi: https://dx.doi.org/10.1002/chem.201403560
- Shankland, K. , Spillman, M. , Kabova, E. , Edgeley, D. , Shankland, N. (2013) The principles underlying the use of powder diffraction data in solving pharmaceutical crystal structures. Acta Crystallographica Section C - Crystal Structure Communications , 69 (11). pp. 1251-1259. ISSN: 1600-5759 | doi: https://dx.doi.org/10.1107/S0108270113028643
- Buist, A. , Kennedy, A. , Shankland, K. , Shankland, N. , Spillman, M. (2013) Salt forms of Amides: protonation and polymorphism of Carbamazepine and Cytenamide. Crystal Growth & Design , 13 (11). pp. 5121-5127. ISSN: 1528-7483 | doi: https://dx.doi.org/10.1021/cg401341y
- Majumder, M. , Buckton, G. , Rawlinson, C. , Williams, A. , Spillman, M. , Pidcok, E. , Shankland, K. (2013) Application of hydrogen-bond propensity calculations to an indomethacin–nicotinamide (1:1) co-crystal. CrystEngComm , 15 pp. 4041-4044. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/c3ce40367j
- Smart, P. , Mason, C. , Loader, J. , Meijer, A. , Florence, A. , Shankland, K. , Fletcher, A. , Thompson, S. , Brunelli, M. , Hill, A. , Brammer, L. (2013) Zipping and unzipping of a paddlewheel metal-organic framework to enable two-step synthetic and structural transformation. Chemistry- A European Journal , 19 (11). pp. 3552-3557. ISSN: 1521-3765 | doi: https://dx.doi.org/10.1002/chem.201204492
- Rajkumar, S. , Shankland, K. , Goodman, J. , Cobb, A. (2013) Organocatalytic domino reaction of cyanosulfones: access to complex cyclohexane systems with quaternary carbon centers. Organic Letters , 15 (6). pp. 1386-1389. ISSN: 1523-7060 | doi: https://dx.doi.org/10.1021/ol400356k
- Arlin, J. , Kennedy, A. , Shankland, K. (2012) Magnesium, calcium and strontium salts of phenylacetic acid. Acta Crystallographica Section C Crystal Structure Communications , 68 pp. M29-M33. ISSN: 0108-2701 | doi: https://dx.doi.org/10.1107/S0108270111055284
- Rajkumar, S. , Shankland, K. , Brown, G. , Cobb, A. (2012) Organocatalytic enantioselective construction of nitrocyclohexanes containing multiple chiral centres via a cascade reaction. Chemical Science , 3 pp. 584-588. ISSN: 1478-6524 | doi: https://dx.doi.org/10.1039/C1SC00592H
- Majumder, M. , Buckton, G. , Rawlinson-Malone, C. , Williams, A. , Spillman, M. , Shankland, N. , Shankland, K. (2011) A carbamazepine-indomethacin (1 : 1) cocrystal produced by milling. Crystengcomm , 13 (21). pp. 6327-6328. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/c1ce05650f
- Majumder, M. , Buckton, G. , Rawlinson-Malone, C. , Williams, A. , Spillman, M. , Shankland, N. , Shankland, K. (2011) A carbamazepine-indomethacin (1:1) cocrystal produced by milling. Crystengcomm , 13 (21). pp. 6327-6328. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/c1ce05650f
- Thomas, L. , Craig, G. , Gutmann, M. , Parkin, A. , Shankland, K. , Wilson, C. (2011) Conformational polymorphism of the molecular complex of 3-fluorobenzoic acid with 4-acetylpyridine . CrystEngComm , 13 (10). pp. 3349-3354. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/c1ce05139c
- Markvardsen, A. , Puphaiboon, K. , Arjeneh, M. , Shankland, K. , Guest, H. , Griffin, T. , Badham, D. , Flannery, D. (2010) Jpowder: a Java-based program for the display and examination of powder diffraction data. Journal of Applied Crystallography , 43 (6). pp. 1532-1534. ISSN: 1600-5767 | doi: https://dx.doi.org/10.1107/S0021889810041543
- Minguez Espallargas, G. , van de Streek, J. , Fernandes, P. , Florence, A. , Brunelli, M. , Shankland, K. , Brammer, L. (2010) Mechanistic insights into a gas–solid reaction in molecular crystals: the role of hydrogen bonding. Angewandte Chemie International Edition , 49 (47). pp. 8892-8896. ISSN: 1433-7851 | doi: https://dx.doi.org/10.1002/anie.201003265
- Nodes, W. , Shankland, K. , Rajkumar, S. , Cobb, A. (2010) Asymmetric phase-transfer-catalyzed synthesis of five-membered cyclic gamma-Amino acid precursors. Synlett , 2010 (20). pp. 3011-3014. ISSN: 1437-2096 | doi: https://dx.doi.org/10.1055/s-0030-1259050
- Oswald, I. , Lennie, A. , Pulham, C. , Shankland, K. (2010) High-pressure structural studies of the pharmaceutical, chlorothiazide. Crystengcomm , 12 (9). pp. 2533-2540. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/c001355b
- Shankland, K. , Markvardsen, A. , Rowlatt, C. , Shankland, N. , David, W. (2010) A benchmark method for global optimization problems in structure determination from powder diffraction data. Journal of Applied Crystallography , 43 (3). pp. 401-406. ISSN: 0021-8898 | doi: https://dx.doi.org/10.1107/S0021889810008113
- Billinge, S. , Dykhne, T. , Juhas, P. , Bozin, E. , Taylor, R. , Florence, A. , Shankland, K. (2010) Characterisation of amorphous and nanocrystalline molecular materials by total scattering. Crystengcomm , 12 (5). pp. 1366-1368. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/b915453a
- Parker, S. , Refson, K. , Tavender, S. , Albers, P. , Hannebauer, B. , Janik, M. , Muller, A. , Martens, J. , Watzke, M. , Shankland, K. , Leech, C. , Offermanns, H. (2009) Vibrational spectroscopy of a compound with a CS7 ring. Journal of Raman Spectroscopy , 40 (6). pp. 703-708. ISSN: 0377-0486 | doi: DOI:10.1002/jrs.2270
- Martins, D. , Middlemiss, D. , Pulham, C. , Wilson, C. , Weller, M. , Henry, P. , Shankland, N. , Shankland, K. , Marshall, W. , Ibberson, R. , Knight, K. , Moggach, S. , Brunelli, M. , Morrison, C. (2009) 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 (11). pp. 3884-3893. ISSN: 0002-7863 | doi: DOI:10.1021/ja8082973
- Griffin, T. , Shankland, K. , van de Streek, J. , Cole, J. (2009) MDASH: a multi-core-enabled program for structure solution from powder diffraction data. Journal of Applied Crystallography , 42 (2). pp. 360-361. ISSN: 0021-8898 | doi: DOI:10.1107/S0021889809006852
- Griffin, T. , Shankland, K. , van de Streek, J. , Cole, J. (2009) GDASH: a grid-enabled program for structure solution from powder diffraction data. Journal of Applied Crystallography , 42 (2). pp. 356-359. ISSN: 0021-8898 | doi: DOI:10.1107/S0021889809006840
- Espallargas, G. , Zordan, F. , Marin, L. , Adams, H. , Shankland, K. , van de Streek, J. , Brammer, L. (2009) Rational modification of the hierarchy of intermolecular interactions in molecular crystal structures by using tunable halogen bonds. Chemistry - A European Journal , 15 (31). pp. 7554-7568. ISSN: 0947-6539 | doi: https://dx.doi.org/10.1002/chem.200900410
- David, . and Shankland, . (2008) Structure determination from powder diffraction data. Acta Crystallographica Section A , 64 (1). pp. 52-64. ISSN: 0108-7673 | doi: https://dx.doi.org/10.1107/S0108767307064252
- Fernandes, P. , Florence, A. , Fabbiani, F. , David, W. , Shankland, K. (2008) Urea-N,N-dimethylacetamide (1/1). Acta Crystallographica Section E: Structure Reports Online , 64 (2). pp. o355. ISSN: 1600-5368 | doi: https://dx.doi.org/10.1107/S1600536807067232
- Fernandes, . , Shankland, . , David, . , Markvardsen, . , Florence, . , Shankland, . , Leech, . (2008) A differential thermal expansion approach to crystal structure determination from powder diffraction data. Journal of Applied Crystallography , 41 (6). pp. 1089-1094. ISSN: 0021-8898 | doi: https://dx.doi.org/10.1107/S0021889808030872
- Florence, . , Bedford, . , Fabbiani, . , Shankland, . , Gelbrich, . , Hursthouse, . , Shankland, . , Johnston, . , Fernandes, . (2008) Two-dimensional similarity between forms I and II of cytenamide, a carbamazepine analogue. Crystengcomm , 10 (7). pp. 811-813. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/b719717a
- Florence, . , Shankland, . , Gelbrich, . , Hursthouse, . , Shankland, . , Johnston, . , Fernandes, . , Leech, . (2008) A catemer-to-dimer structural transformation in cyheptamide. Crystengcomm , 10 (1). pp. 26-28. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/b712547j
- Janbon, . , Davey, . , Shankland, . (2008) The crystal structure of a metastable polymorph of para-azoxyanisole. Crystengcomm , 10 (3). pp. 279-282. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/b715934j
- Johnston, A. , Florence, A. , Fabbiani, F. , Shankland, K. , Bedford, C. (2008) Cytenamide-1,4-dioxane (2/1). Acta Crystallographica Section E: Structure Reports Online , 64 (7). pp. o1345-o1346. ISSN: 1600-5368 | doi: https://dx.doi.org/10.1107/S1600536808018709
- Johnston, A. , Florence, A. , Fabbiani, F. , Shankland, K. , Bedford, C. (2008) Cytenamide-butyric acid (1/1). Acta Crystallographica Section E: Structure Reports Online , 64 (7). pp. o1295-o1296. ISSN: 1600-5368 | doi: https://dx.doi.org/10.1107/S1600536808018059
- Johnston, A. , Florence, A. , Fabianni, F. , Shankland, K. , Bedford, C. (2008) Cytenamide acetic acid solvate. Acta Crystallographica Section E: Structure Reports Online , 64 (6). pp. o1175. ISSN: 1600-5368 | doi: https://dx.doi.org/10.1107/S160053680801550X
- Johnston, A. , Florence, A. , Fabianni, F. , Shankland, K. , Bedford, C. , Bardin, J. (2008) Cytenamide trifluoroacetic acid solvate. Acta Crystallographica Section E: Structure Reports Online , 64 (7). pp. o1215-o1216. ISSN: 1600-5368 | doi: https://dx.doi.org/10.1107/S1600536808016577
- Leech, . , Fabbiani, . , Shankland, . , David, . , Ibberson, . (2008) Accurate molecular structures of chlorothiazide and hydrochlorothiazide by joint refinement against powder neutron and X-ray diffraction data. Acta Crystallographica Section B , 64 (1). pp. 101-107. ISSN: 0108-7681 | doi: https://dx.doi.org/10.1107/S010876810705687X
- Markvardsen, . , Shankland, . , David, . , Johnston, . , Ibberson, . , Tucker, . , Nowell, . , Griffin, . (2008) ExtSym: a program to aid space-group determination from powder diffraction data. Journal of Applied Crystallography , 41 (6). pp. 1177-1181. ISSN: 0021-8898 | doi: https://dx.doi.org/10.1107/S0021889808031087
- Moreno-Fuquen, . , Valderrama-N, . , Shankland, . , Fabbiani, . , Markvardsen, . (2008) Three-centre hydrogen bonds in triphenylphosphine oxide-hydroquinone (1/1). Acta Crystallographica Section E , 64 (2). pp. O367-U1679 . ISSN: 1600-5368 | doi: https://dx.doi.org/10.1107/S1600536807067414
- Torrisi, . , Leech, . , Shankland, . , David, . , Ibberson, . , Benet-Buchholz, . , Boese, . , Leslie, . , Catlow, . , Price, . (2008) Solid phases of cyclopentane: combined experimental and simulation study. Journal of Physical Chemistry , 112 (12). pp. 3746-3758. ISSN: 1520-6106 | doi: https://dx.doi.org/10.1021/jp710017y
- Mohamed, . , Barnett, . , Tocher, . , Price, . , Shankland, . , Leech, . (2008) Discovery of three polymorphs of 7-fluoroisatin reveals challenges in using computational crystal structure prediction as a complement to experimental screening. Crystengcomm , 10 (4). pp. 399-404. ISSN: 1466-8033 | doi: https://dx.doi.org/10.1039/b714566g
- David, W. and Shankland, K. (2008) Structure determination from powder diffraction data. Acta Crystallographica Section A , 64 (1). pp. 52-64. ISSN: 0108-7673 | doi: https://dx.doi.org/10.1107/S0108767307064252
- Fernandes, P. , Bardin, J. , Johnston, A. , Florence, A. , Leech, C. , David, W. , Shankland, K. (2007) Carbamazepine trifluoroacetic acid solvate. Acta Crystallographica Section E: Structure Reports Online , 63 (11). pp. o4269. ISSN: 1600-5368 | doi: https://dx.doi.org/10.1107/S1600536807045333