2024

Hunnisett, L. M., Francia, N. ORCID: https://orcid.org/0000-0003-0936-2342, Nyman, J., Abraham, N. S. ORCID: https://orcid.org/0000-0002-4707-909X, Aitipamula, S. ORCID: https://orcid.org/0000-0001-7640-9513, Alkhidir, T., Almehairbi, M., Anelli, A., Anstine, D. M., Anthony, J. E., Arnold, J. E. ORCID: https://orcid.org/0000-0002-6212-491X, Bahrami, F., Bellucci, M. A., Beran, G. J. O. ORCID: https://orcid.org/0000-0002-2229-2580, Bhardwaj, R. M., Bianco, R., Bis, J. A., Boese, A. D. ORCID: https://orcid.org/0000-0001-7388-778X, Bramley, J. ORCID: https://orcid.org/0000-0003-0215-0355, Braun, D. E. ORCID: https://orcid.org/0000-0003-0503-4448, Butler, P. W. V. ORCID: https://orcid.org/0000-0003-2842-836X, Cadden, J. ORCID: https://orcid.org/0000-0002-2747-7277, Carino, S., Červinka, C., Chan, E. J., Chang, C., Clarke, S. M. ORCID: https://orcid.org/0009-0000-6355-5669, Coles, S. J. ORCID: https://orcid.org/0000-0001-8414-9272, Cook, C. J. ORCID: https://orcid.org/0000-0002-2015-3704, Cooper, R. I. ORCID: https://orcid.org/0000-0001-9651-6308, Darden, T., Day, G. M. ORCID: https://orcid.org/0000-0001-8396-2771, Deng, W., Dietrich, H. ORCID: https://orcid.org/0000-0003-2622-438X, DiPasquale, A. ORCID: https://orcid.org/0000-0002-9265-8381, Dhokale, B. ORCID: https://orcid.org/0000-0001-7520-4727, van Eijck, B. P., Elsegood, M. R. J. ORCID: https://orcid.org/0000-0002-8984-4175, Firaha, D., Fu, W. ORCID: https://orcid.org/0000-0002-3552-9452, Fukuzawa, K. ORCID: https://orcid.org/0000-0001-5357-8250, Galanakis, N., Goto, H., Greenwell, C., Guo, R., Harter, J. ORCID: https://orcid.org/0009-0007-6923-5982, Helfferich, J., Hoja, J. ORCID: https://orcid.org/0000-0003-4138-2124, Hone, J. ORCID: https://orcid.org/0000-0002-1997-2796, Hong, R., Hušák, M., Ikabata, Y. ORCID: https://orcid.org/0000-0003-3811-2908, Isayev, O., Ishaque, O. ORCID: https://orcid.org/0000-0002-6425-6107, Jain, V. ORCID: https://orcid.org/0000-0002-0937-2666, Jin, Y., Jing, A., Johnson, E. R. ORCID: https://orcid.org/0000-0002-5651-468X, Jones, I., Jose, K. V. J., Kabova, E., Keates, A., Kelly, P. F., Klimeš, J., Kostková, V., Li, H., Lin, X., List, A., Liu, C., Liu, Y. M., Liu, Z., Lončarić, I., Lubach, J. W., Ludík, J., Maryewski, A. A., Marom, N. ORCID: https://orcid.org/0000-0002-1508-1312, Matsui, H. ORCID: https://orcid.org/0000-0003-1956-9603, Mattei, A., Mayo, R. A., Melkumov, J. W. ORCID: https://orcid.org/0000-0001-5440-2476, Mladineo, B. ORCID: https://orcid.org/0000-0003-1742-4670, Mohamed, S. ORCID: https://orcid.org/0000-0002-5195-2533, Momenzadeh Abardeh, Z., Muddana, H. S., Nakayama, N. ORCID: https://orcid.org/0000-0002-1316-1861, Nayal, K. S., Neumann, M. A., Nikhar, R. ORCID: https://orcid.org/0000-0001-6828-7376, Obata, S., O'Connor, D., Oganov, A. R. ORCID: https://orcid.org/0000-0001-7082-9728, Okuwaki, K. ORCID: https://orcid.org/0000-0002-4510-5717, Otero-de-la-Roza, A., Parkin, S., Parunov, A., Podeszwa, R., Price, A. J. A. ORCID: https://orcid.org/0000-0003-3239-8319, Price, L. S. ORCID: https://orcid.org/0000-0002-7633-1987, Price, S. L., Probert, M. R. ORCID: https://orcid.org/0000-0002-2412-7917, Pulido, A., Ramteke, G. R., Rehman, A. U. ORCID: https://orcid.org/0000-0003-4330-2837, Reutzel-Edens, S. M., Rogal, J. ORCID: https://orcid.org/0000-0002-6268-380X, Ross, M. J. ORCID: https://orcid.org/0000-0003-1830-7150, Rumson, A. F. ORCID: https://orcid.org/0009-0004-1737-0267, Sadiq, G., Saeed, Z. M., Salimi, A. ORCID: https://orcid.org/0000-0003-0413-2185, Sasikumar, K., Sekharan, S. ORCID: https://orcid.org/0000-0003-4747-2139, Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Shi, B. ORCID: https://orcid.org/0000-0001-9039-2156, Shi, X., Shinohara, K., Skillman, A. G., Song, H., Strasser, N. ORCID: https://orcid.org/0000-0003-3103-9701, van de Streek, J. ORCID: https://orcid.org/0000-0002-3026-4213, Sugden, I. J., Sun, G., Szalewicz, K., Tan, L., Tang, K. ORCID: https://orcid.org/0009-0009-1616-6084, Tarczynski, F., Taylor, C. R., Tkatchenko, A., Touš, P., Tuckerman, M. E., Unzueta, P. A. ORCID: https://orcid.org/0000-0002-0371-4805, Utsumi, Y., Vogt-Maranto, L., Weatherston, J. ORCID: https://orcid.org/0000-0002-8771-705X, Wilkinson, L. J. ORCID: https://orcid.org/0000-0003-2245-5922, Willacy, R. D., Wojtas, L., Woollam, G. R. ORCID: https://orcid.org/0000-0003-1417-1583, Yang, Y. ORCID: https://orcid.org/0000-0001-9905-126X, Yang, Z., Yonemochi, E. ORCID: https://orcid.org/0000-0001-5255-5129, Yue, X., Zeng, Q., Zhou, T., Zhou, Y., Zubatyuk, R. ORCID: https://orcid.org/0000-0002-7285-9389 and Cole, J. C. ORCID: https://orcid.org/0000-0002-0291-6317 (2024) The seventh blind test of crystal structure prediction: structure ranking methods. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 80 (6). ISSN 2052-5206 doi: https://doi.org/10.1107/S2052520624008679

Hunnisett, L. M., Nyman, J., Francia, N. ORCID: https://orcid.org/0000-0003-0936-2342, Abraham, N. S. ORCID: https://orcid.org/0000-0002-4707-909X, Adjiman, C. S. ORCID: https://orcid.org/0000-0002-4573-7722, Aitipamula, S. ORCID: https://orcid.org/0000-0001-7640-9513, Alkhidir, T., Almehairbi, M., Anelli, A., Anstine, D. M., Anthony, J. E., Arnold, J. E. ORCID: https://orcid.org/0000-0002-6212-491X, Bahrami, F., Bellucci, M. A., Bhardwaj, R. M., Bier, I., Bis, J. A., Boese, A. D. ORCID: https://orcid.org/0000-0001-7388-778X, Bowskill, D. H. ORCID: https://orcid.org/0000-0003-2297-1126, Bramley, J. ORCID: https://orcid.org/0000-0003-0215-0355, Brandenburg, J. G., Braun, D. E. ORCID: https://orcid.org/0000-0003-0503-4448, Butler, P. W. V. ORCID: https://orcid.org/0000-0003-2842-836X, Cadden, J. ORCID: https://orcid.org/0000-0002-2747-7277, Carino, S., Chan, E. J., Chang, C., Cheng, B. ORCID: https://orcid.org/0000-0002-3584-9632, Clarke, S. M. ORCID: https://orcid.org/0009-0000-6355-5669, Coles, S. J. ORCID: https://orcid.org/0000-0001-8414-9272, Cooper, R. I. ORCID: https://orcid.org/0000-0001-9651-6308, Couch, R., Cuadrado, R., Darden, T., Day, G. M. ORCID: https://orcid.org/0000-0001-8396-2771, Dietrich, H. ORCID: https://orcid.org/0000-0003-2622-438X, Ding, Y., DiPasquale, A. ORCID: https://orcid.org/0000-0002-9265-8381, Dhokale, B. ORCID: https://orcid.org/0000-0001-7520-4727, van Eijck, B. P., Elsegood, M. R. J. ORCID: https://orcid.org/0000-0002-8984-4175, Firaha, D., Fu, W. ORCID: https://orcid.org/0000-0002-3552-9452, Fukuzawa, K. ORCID: https://orcid.org/0000-0001-5357-8250, Glover, J., Goto, H., Greenwell, C., Guo, R., Harter, J. ORCID: https://orcid.org/0009-0007-6923-5982, Helfferich, J., Hofmann, D. W. M., Hoja, J. ORCID: https://orcid.org/0000-0003-4138-2124, Hone, J. ORCID: https://orcid.org/0000-0002-1997-2796, Hong, R., Hutchison, G., Ikabata, Y. ORCID: https://orcid.org/0000-0003-3811-2908, Isayev, O., Ishaque, O. ORCID: https://orcid.org/0000-0002-6425-6107, Jain, V. ORCID: https://orcid.org/0000-0002-0937-2666, Jin, Y., Jing, A., Johnson, E. R. ORCID: https://orcid.org/0000-0002-5651-468X, Jones, I., Jose, K. V. J., Kabova, E., Keates, A., Kelly, P. F., Khakimov, D., Konstantinopoulos, S. ORCID: https://orcid.org/0000-0002-6546-4004, Kuleshova, L. N. ORCID: https://orcid.org/0000-0002-1656-4244, Li, H., Lin, X., List, A., Liu, C., Liu, Y. M., Liu, Z., Liu, Z.-P., Lubach, J. W., Marom, N. ORCID: https://orcid.org/0000-0002-1508-1312, Maryewski, A. A., Matsui, H. ORCID: https://orcid.org/0000-0003-1956-9603, Mattei, A., Mayo, R. A., Melkumov, J. W. ORCID: https://orcid.org/0000-0001-5440-2476, Mohamed, S. ORCID: https://orcid.org/0000-0002-5195-2533, Momenzadeh Abardeh, Z., Muddana, H. S., Nakayama, N. ORCID: https://orcid.org/0000-0002-1316-1861, Nayal, K. S., Neumann, M. A., Nikhar, R. ORCID: https://orcid.org/0000-0001-6828-7376, Obata, S., O'Connor, D., Oganov, A. R. ORCID: https://orcid.org/0000-0001-7082-9728, Okuwaki, K. ORCID: https://orcid.org/0000-0002-4510-5717, Otero-de-la-Roza, A., Pantelides, C. C., Parkin, S., Pickard, C. J., Pilia, L. ORCID: https://orcid.org/0000-0001-8753-7094, Pivina, T., Podeszwa, R., Price, A. J. A. ORCID: https://orcid.org/0000-0003-3239-8319, Price, L. S. ORCID: https://orcid.org/0000-0002-7633-1987, Price, S. L., Probert, M. R. ORCID: https://orcid.org/0000-0002-2412-7917, Pulido, A., Ramteke, G. R., Rehman, A. U. ORCID: https://orcid.org/0000-0003-4330-2837, Reutzel-Edens, S. M., Rogal, J. ORCID: https://orcid.org/0000-0002-6268-380X, Ross, M. J. ORCID: https://orcid.org/0000-0003-1830-7150, Rumson, A. F. ORCID: https://orcid.org/0009-0004-1737-0267, Sadiq, G., Saeed, Z. M., Salimi, A. ORCID: https://orcid.org/0000-0003-0413-2185, Salvalaglio, M. ORCID: https://orcid.org/0000-0003-3371-2090, Sanders de Almada, L., Sasikumar, K., Sekharan, S. ORCID: https://orcid.org/0000-0003-4747-2139, Shang, C., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Shinohara, K., Shi, B. ORCID: https://orcid.org/0000-0001-9039-2156, Shi, X., Skillman, A. G., Song, H., Strasser, N. ORCID: https://orcid.org/0000-0003-3103-9701, van de Streek, J. ORCID: https://orcid.org/0000-0002-3026-4213, Sugden, I. J., Sun, G., Szalewicz, K., Tan, B. I., Tan, L., Tarczynski, F., Taylor, C. R., Tkatchenko, A., Tom, R., Tuckerman, M. E., Utsumi, Y., Vogt-Maranto, L., Weatherston, J. ORCID: https://orcid.org/0000-0002-8771-705X, Wilkinson, L. J. ORCID: https://orcid.org/0000-0003-2245-5922, Willacy, R. D., Wojtas, L., Woollam, G. R. ORCID: https://orcid.org/0000-0003-1417-1583, Yang, Z., Yonemochi, E. ORCID: https://orcid.org/0000-0001-5255-5129, Yue, X., Zeng, Q., Zhang, Y., Zhou, T., Zhou, Y., Zubatyuk, R. ORCID: https://orcid.org/0000-0002-7285-9389 and Cole, J. C. ORCID: https://orcid.org/0000-0002-0291-6317 (2024) The seventh blind test of crystal structure prediction: structure generation methods. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, 80 (6). ISSN 2052-5206 doi: https://doi.org/10.1107/S2052520624007492 (In Press)

Hibbard, T., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 and Al-Obaidi, H. ORCID: https://orcid.org/0000-0001-9735-0303 (2024) Preparation and formulation of progesterone para-aminobenzoic acid co-crystals with improved dissolution and stability. European Journal of Pharmaceutics and Biopharmaceutics, 196. 114202. ISSN 0939-6411 doi: https://doi.org/10.1016/j.ejpb.2024.114202

2023

Hibbard, T., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 and Al-Obaidi, H. ORCID: https://orcid.org/0000-0001-9735-0303 (2023) Evaluation of two and three fluid nozzle spray drying to prepare co-crystals of salicylic acid and caffeine with improved physicochemical propertiess. Journal of Drug Delivery Science and Technology, 89. 105073. ISSN 1773-2247 doi: https://doi.org/10.1016/j.jddst.2023.105073

Lin, Q., Lan, H., Ma, C., Stendall, R. T., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Musgrave, R. A., Horton, P. N., Baldaug, C., Hofmann, H.-J., Butts, C. P., Müller, M. M. and Cobb, A. J. A. (2023) Crystal structure and NMR of an α,δ‐peptide foldamer helix shows side-chains are well placed for bifunctional catalysis : application as a minimalist aldolase mimic. Angewandte Chemie International Edition, 62 (36). e202305326. ISSN 1433-7851 doi: https://doi.org/10.1002/anie.202305326

Hibbard, T., Mitchell, H., Kim, Y., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 and Al-Obaidi, H. ORCID: https://orcid.org/0000-0001-9735-0303 (2023) Spray dried progesterone formulations for carrier free dry powder inhalation. European Journal of Pharmaceutics and Biopharmaceutics, 189. pp. 264-275. ISSN 0939-6411 doi: https://doi.org/10.1016/j.ejpb.2023.06.018

Hibbard, T., Nyambura, B., Scholes, P., Totolici, M., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 and Al-Obaidi, H. ORCID: https://orcid.org/0000-0001-9735-0303 (2023) Preparation and physiochemical analysis of novel ciprofloxacin / dicarboxylic acid salts. Journal of Pharmaceutical Sciences, 112 (1). pp. 195-203. ISSN 0022-3549 doi: https://doi.org/10.1016/j.xphs.2022.08.008

2022

Alvarez-Dorta, D., Leon, E. I., Martin, A., Kennedy, A. R., Perez-Martin, I., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 and Suarez, E. (2022) Regio- and stereoselectivity of the Norrish−Yang photocyclization of Dialkyl 1,2-Diketones: solution versus solid state photochemistry of two polymorphS. Journal of Organic Chemistry, 87 (21). pp. 14940-14947. ISSN 0022-3263 doi: https://doi.org/10.1021/acs.joc.2c01855

Spillman, M. J., Shankland, N. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2022) An efficient treatment of ring conformations during molecular crystal structure determination from powder diffraction data. CrystEngComm, 24 (25). pp. 4551-4555. ISSN 1466-8033 doi: https://doi.org/10.1039/D2CE00520D

Kabova, E. A., Blundell, C. D., Muryn, C. A., Whitehead, G. F. S., Vitorica-Yrezabal, I. J., Ross, M. J. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2022) SDPD-SX: combining a single crystal X-ray diffraction setup with advanced powder data structure determination for use in early stage drug discovery. CrystEngComm, 24 (24). pp. 4337-4340. ISSN 1466-8033 doi: https://doi.org/10.1039/D2CE00387B

2021

Spillman, M. J. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2021) GALLOP: accelerated molecular crystal structure determination from powder diffraction data. CrystEngComm. ISSN 1466-8033 doi: https://doi.org/10.1039/D1CE00978H

Bryant, L. A., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Straker, H. E., Johnston, C. D., Lees, N. R. and Cobb, A. J.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://doi.org/10.1002/adsc.202100647

Beamish-Cook, J., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Murray, C. A. and Vaqueiro, P. ORCID: https://orcid.org/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://doi.org/10.1021/acs.cgd.1c00213

Parker, S. F., Funnell, N. P., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Kabova, E. A., Häußner, T., Hasselback, H.-J., Braune, S., Kobler, C. and Albers, P. W. (2021) Structure and spectroscopy of methionyl-methionine for aquaculture. Scientific Reports, 11. 458. ISSN 2045-2322 doi: https://doi.org/10.1038/s41598-020-80385-z

2020

Townsend, D., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Weymouth-Wilson, A., Komsta, Z., Evans, T. and Cobb, A. J. A. (2020) Synthesis of an intriguing steroidal constitutional isomer. Tetrahedron Letters, 61 (23). 151942. ISSN 0040-4039 doi: https://doi.org/10.1016/j.tetlet.2020.151942

Townsend, D., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Weymouth-Wilson, A., Komsta, Z., Evans, T. and 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://doi.org/10.1002/chem.202000164

Fanelli, R., Berta, D., Foldes, T., Rosta, E., Atkinson, R. A., Hofmann, H.-J., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 and 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://doi.org/10.1021/jacs.9b10861

Al Rahal, O., Majumder, M., Spillman, M. J., van de Streek, J. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2020) Co-crystal structures of furosemide:urea and carbamazepine:indomethacin determined from powder x-ray diffraction data. Crystals, 10 (1). e42. ISSN 2073-4352 doi: https://doi.org/10.3390/cryst10010042

2019

Schweicher, G., D'Avino, G., Ruggiero, M. T., Harkin, D. J., Broch, K., Venkateshvaran, D., Liu, G., Richard, A., Ruzié, C., Armstrong, J., Kennedy, A. R., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Takimiya, K., Geerts, Y. H., Zeitler, J. A., Fratini, S. and Sirringhaus, H. (2019) Chasing the ‘killer’ phonon mode for the rational design of low disorder, high mobility molecular semiconductors. Advanced Materials, 31 (43). 1902407. ISSN 0935-9648 doi: https://doi.org/10.1002/adma.201902407

Salimi, S., Hart, L. R., Feula, A., Hermida-Merino, D., Touré, A. B. R., Kabova, E. A., Ruiz-Cantu, L., Irvine, D. J., Wildman, R., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 and Hayes, W. ORCID: https://orcid.org/0000-0003-0047-2991 (2019) Property enhancement of healable supramolecular polyurethanes. European Polymer Journal, 118. pp. 88-96. ISSN 0014-3057 doi: https://doi.org/10.1016/j.eurpolymj.2019.05.042

Nicholls, D., Elleman, C., Shankland, N. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (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://doi.org/10.1107/S2053229619008210

2018

Cobb, A. J. A., Dell’Isola, A., Abdulsattar, B. O., McLachlan, M. M. W., Neuman, B. W., Müller, C., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Al-Mulla, H. M. N., Binks, A. W. D. and 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://doi.org/10.1039/c8nj02777c

Gadd, A. J. R., Castelletto, V., Kabova, E., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Perrie, Y., Hamley, I. ORCID: https://orcid.org/0000-0002-4549-0926, Cobb, A. J. A., Greco, F. and Edwards, A. D. ORCID: https://orcid.org/0000-0003-2369-989X (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://doi.org/10.1016/j.ejps.2018.07.048

Nicholls, D., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Spillman, M. and 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://doi.org/10.1007/s12161-018-1243-9

Kabova, E. A., Blundell, C. D. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (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://doi.org/10.1016/j.xphs.2018.04.010

Nillson Lill, S. O., Widdifield, C. M., Pettersen, A., Ankarberg, A. S., Lindkvist, M., Aldred, P., Gracin, S., Shankland, N., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Schantz, S. and 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://doi.org/10.1021/acs.molpharmaceut.7b01047

Parker, J. K. ORCID: https://orcid.org/0000-0003-4121-5481, Lignou, S. ORCID: https://orcid.org/0000-0001-6971-2258, Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Kurwie, P., Griffiths, H. D. and Baines, D. A. (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://doi.org/10.1021/acs.jafc.6b05399

2017

Kabova, E. A., Cole, J. C., Korb, O., Williams, A. C. ORCID: https://orcid.org/0000-0003-3654-7916 and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (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://doi.org/10.1107/S1600576717012596

Kabova, E. A., Cole, J. C., Korb, O., López-Ibáñez, M., Williams, A. ORCID: https://orcid.org/0000-0003-3654-7916 and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (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://doi.org/10.1107/S1600576717012602

Ravishankar, D., Salamah, M., Attina, A., Pothi, R., Vallance, T. M., Javed, M., Williams, H. F., Alzahrani, E. M. S., Kabova, E., Vaiyapuri, R., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Gibbins, J. ORCID: https://orcid.org/0000-0002-0372-5352, Strohfeldt, K., Greco, F., Osborn, H. M. I. ORCID: https://orcid.org/0000-0002-0683-0457 and Vaiyapuri, S. ORCID: https://orcid.org/0000-0002-6006-6517 (2017) Ruthenium-conjugated chrysin analogues modulate platelet activity, thrombus formation and haemostasis with enhanced efficacy. Scientific Reports, 7. 5738. ISSN 2045-2322 doi: https://doi.org/10.1038/s41598-017-05936-3

2016

Al-Ani, W., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 and Cobb, A. J. A. (2016) Asymmetric organocatalytic synthesis of cyclopentane γ-nitroketones. Synlett, 27 (1). pp. 17-20. ISSN 0936-5214 doi: https://doi.org/10.1055/s-0035-1560504

2015

Spillman, M. J., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Williams, A. C. ORCID: https://orcid.org/0000-0003-3654-7916 and Cole, J. C. (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://doi.org/10.1107/S160057671502049X

Aitken, L. S., Hammond, L. E., Sundaram, R., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Brown, G. D. and Cobb, A. J. 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://doi.org/10.1039/c5cc05158d

Warzecha, M., Calvo-Castro, J., Kennedy, A. R., Macpherson, A. N., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Shankland, N., McLean, A. J. and McHugh, C. J. (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://doi.org/10.1039/c4cc08468c

2014

Dell'Isola, A., McLachlan, M. M. W., Neuman, B. W., Al-Mullah, H. M. N., Binks, A. W. D., Elvidge, W., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 and Cobb, A. J. 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://doi.org/10.1002/chem.201403560

Arlin, J.-B., Bhardwaj, R. M., Johnston, A., Miller, G. J., Bardin, J., MacDougall, F., Fernandes, P., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, David, W. I. F. and Florence, A. J. (2014) Structure and stability of two polymorphs of creatine and its monohydrate. Crystengcomm, 16 (35). pp. 8197-8204. ISSN 1466-8033 doi: https://doi.org/10.1039/c4ce00508b

Mazzeo, P. P., Maini, L., Petrolati, A., Fattori, V., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 and 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://doi.org/10.1039/c4dt00218k

2013

Buist, A.R., Kennedy, A.R., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Shankland, N. and 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://doi.org/10.1021/cg401341y

Majumder, M., Buckton, G., Rawlinson, C. F., Williams, A. C. ORCID: https://orcid.org/0000-0003-3654-7916, Spillman, M. J., Pidcok, E. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (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://doi.org/10.1039/c3ce40367j

Rajkumar, S., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Goodman, J. M. and Cobb, A. J.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://doi.org/10.1021/ol400356k

Smart, P., Mason, C. A., Loader, J. R., Meijer, A. J. H. M., Florence, A. J., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Fletcher, A. J., Thompson, S. P., Brunelli, M., Hill, A. H. and 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://doi.org/10.1002/chem.201204492

Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Spillman, M. J., Kabova, E. A., Edgeley, D. S. and 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://doi.org/10.1107/S0108270113028643

2012

Rajkumar, S., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Brown, G. D. and 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://doi.org/10.1039/C1SC00592H

Arlin, J.-B., Kennedy, A. R. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2012) Magnesium, calcium and strontium salts of phenylacetic acid. Acta Crystallographica Section C Crystal Structure Communications, 68. M29-M33. ISSN 0108-2701 doi: https://doi.org/10.1107/S0108270111055284

2011

Majumder, M., Buckton, G., Rawlinson-Malone, C., Williams, A. C. ORCID: https://orcid.org/0000-0003-3654-7916, Spillman, M. J., Shankland, N. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2011) A carbamazepine-indomethacin (1 : 1) cocrystal produced by milling. Crystengcomm, 13 (21). pp. 6327-6328. ISSN 1466-8033 doi: https://doi.org/10.1039/c1ce05650f

Thomas, L. H., Craig, G. A., Gutmann, M. J., Parkin, A., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 and Wilson, C. 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://doi.org/10.1039/c1ce05139c

Majumder, M., Buckton, G., Rawlinson-Malone, C., Williams, A. ORCID: https://orcid.org/0000-0003-3654-7916, Spillman, M., Shankland, N. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2011) A carbamazepine-indomethacin (1:1) cocrystal produced by milling. Crystengcomm, 13 (21). pp. 6327-6328. ISSN 1466-8033 doi: https://doi.org/10.1039/c1ce05650f

2010

Nodes, W. J., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Rajkumar, S. and Cobb, A. J. 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://doi.org/10.1055/s-0030-1259050

Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Markvardsen, A. J., Rowlatt, C., Shankland, N. and David, W. I. F. (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://doi.org/10.1107/S0021889810008113

Billinge, S., Dykhne, T., Juhas, P., Bozin, E., Taylor, R., Florence, A. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2010) Characterisation of amorphous and nanocrystalline molecular materials by total scattering. Crystengcomm, 12 (5). pp. 1366-1368. ISSN 1466-8033 doi: https://doi.org/10.1039/b915453a

Oswald, I. D. H., Lennie, A. R., Pulham, C. R. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2010) High-pressure structural studies of the pharmaceutical, chlorothiazide. Crystengcomm, 12 (9). pp. 2533-2540. ISSN 1466-8033 doi: https://doi.org/10.1039/c001355b

Markvardsen, A. J., Puphaiboon, K., Arjeneh, M., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Guest, H. L., Griffin, T. A. N., Badham, D. R. and Flannery, D. W. (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://doi.org/10.1107/S0021889810041543

Minguez Espallargas, G., van de Streek, J., Fernandes, P., Florence, A. J., Brunelli, M., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 and 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://doi.org/10.1002/anie.201003265

2009

Parker, S. F., Refson, K., Tavender, S. M., Albers, P., Hannebauer, B., Janik, M., Muller, A., Martens, J., Watzke, M., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Leech, C. and 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: https://doi.org/10.1002/jrs.2270

Griffin, T. A. N., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, van de Streek, J. V. and 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: https://doi.org/10.1107/S0021889809006840

Martins, D. M. S., Middlemiss, D. S., Pulham, C. R., Wilson, C. C., Weller, M. T., Henry, P. F., Shankland, N., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Marshall, W. G., Ibberson, R. M., Knight, K., Moggach, S., Brunelli, M. and Morrison, C. A. (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: https://doi.org/10.1021/ja8082973

Griffin, T. A. N., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, van de Streek, J. V. and 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: https://doi.org/10.1107/S0021889809006852

Espallargas, G. M., Zordan, F., Marin, L. A., Adams, H., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, van de Streek, J. and 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://doi.org/10.1002/chem.200900410

2008

Johnston, A., Florence, A. J., Fabianni, F. J. A., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Bedford, C. T. and Bardin, J. (2008) Cytenamide trifluoroacetic acid solvate. Acta Crystallographica Section E: Structure Reports Online, 64 (7). o1215-o1216. ISSN 1600-5368 doi: https://doi.org/10.1107/S1600536808016577

Johnston, A., Florence, A. J., Fabbiani, F. J. A., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 and Bedford, C. T. (2008) Cytenamide-1,4-dioxane (2/1). Acta Crystallographica Section E: Structure Reports Online, 64 (7). o1345-o1346. ISSN 1600-5368 doi: https://doi.org/10.1107/S1600536808018709

Johnston, A., Florence, A. J., Fabbiani, F. J. A., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 and Bedford, C. T. (2008) Cytenamide-butyric acid (1/1). Acta Crystallographica Section E: Structure Reports Online, 64 (7). o1295-o1296. ISSN 1600-5368 doi: https://doi.org/10.1107/S1600536808018059

Johnston, A., Florence, A. J., Fabianni, F. J. A., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 and Bedford, C. T. (2008) Cytenamide acetic acid solvate. Acta Crystallographica Section E: Structure Reports Online, 64 (6). o1175. ISSN 1600-5368 doi: https://doi.org/10.1107/S160053680801550X

Fernandes, P., Florence, A. J., Fabbiani, F., David, W. I. F. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2008) Urea-N,N-dimethylacetamide (1/1). Acta Crystallographica Section E: Structure Reports Online, 64 (2). o355. ISSN 1600-5368 doi: https://doi.org/10.1107/S1600536807067232

David, W. I. F. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2008) Structure determination from powder diffraction data. Acta Crystallographica Section A, 64 (1). pp. 52-64. ISSN 0108-7673 doi: https://doi.org/10.1107/S0108767307064252

Leech, C.K., Fabbiani, F.P.A., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, David, W.I.F. and Ibberson, R.M. (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://doi.org/10.1107/S010876810705687X

Mohamed, S., Barnett, S.A., Tocher, D.A., Price, S.L., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 and Leech, C.K. (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://doi.org/10.1039/b714566g

Markvardsen, A.J., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, David, W.I.F., Johnston, J.C., Ibberson, R.M., Tucker, M., Nowell, H. and Griffin, T. (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://doi.org/10.1107/S0021889808031087

Torrisi, A., Leech, C.K., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, David, W.I.F., Ibberson, R.M., Benet-Buchholz, J., Boese, R., Leslie, M., Catlow, C.R.A. and Price, S.L. (2008) Solid phases of cyclopentane: combined experimental and simulation study. Journal of Physical Chemistry, 112 (12). pp. 3746-3758. ISSN 1520-6106 doi: https://doi.org/10.1021/jp710017y

David, W.I.F. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2008) Structure determination from powder diffraction data. Acta Crystallographica Section A, 64 (1). pp. 52-64. ISSN 0108-7673 doi: https://doi.org/10.1107/S0108767307064252

Moreno-Fuquen, R., Valderrama-N, J., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Fabbiani, F.P.A. and Markvardsen, A.J. (2008) Three-centre hydrogen bonds in triphenylphosphine oxide-hydroquinone (1/1). Acta Crystallographica Section E, 64 (2). O367-U1679. ISSN 1600-5368 doi: https://doi.org/10.1107/S1600536807067414

Florence, A.J., Bedford, C.T., Fabbiani, F.P.A., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Gelbrich, T., Hursthouse, M.B., Shankland, N., Johnston, A. and Fernandes, P. (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://doi.org/10.1039/b719717a

Florence, A.J., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, Gelbrich, T., Hursthouse, M.B., Shankland, N., Johnston, A., Fernandes, P. and Leech, C.K. (2008) A catemer-to-dimer structural transformation in cyheptamide. Crystengcomm, 10 (1). pp. 26-28. ISSN 1466-8033 doi: https://doi.org/10.1039/b712547j

Janbon, S., Davey, R.J. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2008) The crystal structure of a metastable polymorph of para-azoxyanisole. Crystengcomm, 10 (3). pp. 279-282. ISSN 1466-8033 doi: https://doi.org/10.1039/b715934j

Fernandes, P., Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155, David, W.I.F., Markvardsen, A.J., Florence, A.J., Shankland, N. and Leech, C.K. (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://doi.org/10.1107/S0021889808030872

2007

Fernandes, P., Bardin, J., Johnston, A., Florence, A. J., Leech, C. K., David, W. I. F. and Shankland, K. ORCID: https://orcid.org/0000-0001-6566-0155 (2007) Carbamazepine trifluoroacetic acid solvate. Acta Crystallographica Section E: Structure Reports Online, 63 (11). o4269. ISSN 1600-5368 doi: https://doi.org/10.1107/S1600536807045333