Mcmahon, D. P., Stephenson, A., Chong, S. Y., Little, M. A., Jones, J. T. A., Cooper, A. I.
, & Day, G. M. (2018).
Computational modelling of solvent effects in a prolific solvatomorphic porous organic cage.
Faraday Discussions. DOI:
10.1039/C8FD00031J Selent, M.
, Nyman, J., Roukala, J., Ilczyszyn, M., Oilunkaniemi, R.
, Bygrave, P., ... Lantto, P. (2017).
Clathrate structure determination by combining crystal structure prediction with computational and experimental 129Xe NMR spectroscopy.
Chemistry - A European Journal, 1-25.
Slater, A. G., Reiss, P. S.
, Pulido, A., Little, M. A., Holden, D. L., Chen, L., ... Cooper, A. I. (2017).
Computationally-guided synthetic control over pore size in isostructural porous organic cages.
ACS Central Science. DOI:
10.1021/acscentsci.7b00145Pulido, A., Chen, L., Kaczorowski, T., Holden, D., Little, M. A., Chong, S. Y.
, ... Day, G. M. (2017).
Functional materials discovery using energy–structure–function maps.
Nature. DOI:
10.1038/nature21419Musil, F., De, S.
, Yang, J., Campbell, J. E., Day, G. M., & Ceriotti, M. (2017).
Machine learning for the structure–energy–property landscapes of molecular crystals.
Chemical Science. DOI:
10.1039/C7SC04665KNartowski, K. P., Ramalhete, S. M., Martin, P. C., Foster, J. S., Heinrich, M., Eddleston, M. D., ... Lloyd, G. O. (2017).
The plot thickens, gelation by phenylalanine in water and dimethyl sulfoxide.
Crystal Growth & Design. DOI:
10.1021/acs.cgd.7b00213Hartman, J. D., Kudla, R. A.
, Day, G. M., Mueller, L. J., & Beran, G. J. O. (2016).
Benchmark fragment-based 1H, 13C, 15N and 17O chemical shift predictions in molecular crystals.
Physical Chemistry Chemical Physics,
18, 21686-21709. DOI:
10.1039/C6CP01831APiana, F., Case, D. H., Ramalhete, S. M.
, Pileio, G., Facciotti, M., Day, G. M., ... Gale, P. A. (2016).
Correction: Substituent interference on supramolecular assembly in urea gelators: synthesis, structure prediction and NMR.
Soft Matter,
12(24), 5489-5489. DOI:
10.1039/c6sm90091g Foster, J. A., Damodaran, K. K., Maurin, A.
, Day, G., Thompson, H. P. G., Cameron, G. J., ... Steed, J. W. (2016).
Pharmaceutical polymorph control in a drug-mimetic supramolecular gel.
Chemical Science,
8, 78-84. DOI:
10.1039/C6SC04126DArhangelskis, M., Eddleston, M. D., Reid, D. G.
, Day, G. M., Bucar, D-K., Morris, A. J., & Jones, W. (2016).
Rationalization of the color properties of fluorescein in the solid state: a combined computational and experimental study.
Chemistry - A European Journal,
22(29), 10065-10073. DOI:
10.1002/chem.201601340Reilly, A. M., Cooper, R. I., Adjiman, C. S., Bhattacharya, S., Boese, A. D., Brandenburg, J. G., ... Groom, C. R. (2016).
Report on the sixth blind test of organic crystal-structure prediction methods.
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials , 1-59.
Zhu, Q., Shtukenberg, A., Carter, D., Yu, T-Q., Yang, J., Chen, M., ... Kahr, B. (2016).
Resorcinol crystallization from the melt: a new ambient phase and new “riddles”.
Journal of the American Chemical Society, 1-40. DOI:
10.1021/jacs.6b01120Slater, A. G., Little, M. A.
, Pulido, A., Chong, S. Y., Holden, D., Chen, L., ... Cooper, A. I. (2016).
Reticular synthesis of porous molecular 1D nanotubes and 3D networks.
Nature Chemistry,
9, 17-25. DOI:
10.1038/nchem.2663Stolar, T., Lukin, S., Pozar, J., Rubcic, M.
, Day, G., Biljan, I., ... Halasz, I. (2016).
Solid-state chemistry and polymorphism of the nucleobase adenine.
Crystal Growth & Design,
16(6), 3262–3270. DOI:
10.1021/acs.cgd.6b00243Piana, F., Case, D. H., Ramalhete, S. M.
, Pileio, G., Facciotti, M., Day, G. M., ... Gale, P. A. (2016).
Substituent interference on supramolecular assembly in urea gelators: synthesis, structure prediction and NMR.
Soft Matter,
12, 4034-4043. DOI:
10.1039/c6sm00607h Hoxha, K.
, Case, D. H., Day, G. M., & Prior, T. J. (2015).
Co-crystallisation of cytosine with 1,10-phenanthroline: computational screening and experimental realisation.
CrystEngComm, (37), 7130-7141. DOI:
10.1039/c5ce01286dEddleston, M. D., Hejczyk, K. E., Cassidy, A. M. C., Thompson, H. P. G.
, Day, G. M., & Jones, W. (2015).
Highly unusual triangular crystals of theophylline: The influence of solvent on the growth rates of polar crystal faces.
Crystal Growth & Design, 1-10. DOI:
10.1021/acs.cgd.5b00295Fredj, A. B.
, & Day, G. (2015).
Modelling of crystal structure of cis-1,2,3,6 and 3,4,5,6-tetrahydrophthalic anhydrides using lattice energy calculations.
Journal of Molecular Modeling,
21(211), 1-14. DOI:
10.1007/s00894-015-2756-4Hasell, T., Culshaw, J. L., Chong, S. Y., Little, M. A., Jelfs, K. E., Pyzer-Knapp, E. O., ... Cooper, A. I. (2014).
Controlling the crystallization of porous organic cages: molecular analogs of isoreticular frameworks using shape-specific directing solvents.
Journal of the American Chemical Society,
136(4), 1438-1448. DOI:
10.1021/ja409594sPyzer-Knapp, E. O., Thompson, H. P. G., Schiffmann, F., Jelfs, K. E., Chong, S. Y., Little, M. A.
, ... Day, G. M. (2014).
Predicted crystal energy landscapes of porous organic cages.
Chemical Science,
5(6), 2235-2245. DOI:
10.1039/C4SC00095ABaias, M., Dumez, J-N., Svensson, P. H., Schantz, S.
, Day, G. M., & Emsley, L. (2013).
De novo determination of the crystal structure of a large drug molecule by crystal structure prediction based powder NMR crystallography.
Journal of the American Chemical Society,
135(46), 17501-17507. DOI:
10.1021/ja4088874Eddleston, M. D., Hejczyk, K. E., Bithell, E. G.
, Day, G. M., & Jones, W. (2013).
Determination of the crystal structure of a new polymorph of theophylline.
Chemistry - A European Journal,
19(24), 7883-7888. DOI:
10.1002/chem.201204369Jelfs, K. E., Eden, E. G. B., Culshaw, J. L., Shakespeare, S., Pyzer-Knapp, E. O., Thompson, H. P. G., ... Cooper, A. I. (2013).
In silico design of supramolecules from their precursors: Odd–even effects in cage-forming reactions.
Journal of the American Chemical Society,
135(25), 9307-9310. DOI:
10.1021/ja404253jEddleston, M. D., Hejczyk, K. E., Bithell, E. G.
, Day, G. M., & Jones, W. (2013).
Polymorph identification and crystal structure determination by a combined crystal structure prediction and transmission electron microscopy approach.
Chemistry - A European Journal,
19(24), 7874-7882. DOI:
10.1002/chem.201204368Baias, M., Widdifield, C. M., Dumez, J-N., Thompson, H. P. G., Cooper, T. G., Salager, E., ... Emsley, L. (2013).
Powder crystallography of pharmaceutical materials by combined crystal structure prediction and solid-state 1H NMR spectroscopy.
Physical Chemistry Chemical Physics,
15(21), 8069-8080. DOI:
10.1039/C3CP41095ABucar, D-K.
, Day, G. M., Halasz, I., Zhang, G. G. Z., Sander, J. R. G., Reid, D. G., ... Jones, W. (2013).
The curious case of (caffeine).(benzoic acid): how heteronuclear seeding allowed the formation of an elusive cocrystal.
Chemical Science,
4(12), 4417-4425. DOI:
10.1039/C3SC51419FGalcera, J., Friščić, T., Hejczyk, K. E., Fábián, L., Clarke, S. M.
, Day, G. M., ... Jones, W. (2012).
Isostructural organic binary-host frameworks with tuneable and diversely decorated inclusion cavities.
CrystEngComm,
14. DOI:
10.1039/C2CE25550BYan, D., Delori, A., Lloyd, G. O., Patel, B., Friščić, T.
, Day, G. M., ... Duan, X. (2012).
Modification of luminescent properties of a coumarin derivative by formation of multi-component crystals.
CrystEngComm,
14(16), 5121-5123. DOI:
10.1039/C2CE25217ABrewer, A. Y., Friscic, T.
, Day, G. M., Overvoorde, L. M., Parker, J. E., Richardson, C. N., & Clarke, S. M. (2012).
The monolayer structure of 1,2-bis(4-pyridyl)ethylene physisorbed on a graphite surface.
Molecular Physics, 1-7. DOI:
10.1080/00268976.2012.702229Yan, D., Delori, A., Lloyd, G. O., Friščić, T.
, Day, G. M., Jones, W., ... Duan, X. (2011).
A cocrystal strategy to tune the luminescent properties of stilbene-type organic solid-state materials.
Angewandte Chemie International Edition,
50(52), 12483-12486. DOI:
10.1002/anie.201106391Friščić, T., Reid, D. G.
, Day, G. M., Duer, M. J., & Jones, W. (2011).
Effect of fluorination on molecular conformation in the solid state: tuning the conformation of cocrystal formers.
Crystal Growth & Design,
11(4), 972-981. DOI:
10.1021/cg1016388Jones, J. T. A., Hasell, T., Wu, X., Bacsa, J., Jelfs, K. E., Schmidtmann, M., ... Cooper, A. I. (2011).
Modular and predictable assembly of porous organic molecular crystals.
Nature,
474(7351), 367-371. DOI:
10.1038/nature10125Jones, J. T. A., Holden, D., Mitra, T., Hasell, T., Adams, D. J., Jelfs, K. E., ... Cooper, A. I. (2011).
On-off porosity switching in a molecular organic solid.
Angewandte Chemie International Edition,
50(3), 749-753. DOI:
10.1002/anie.201006030Kazantsev, A. V., Karamertzanis, P. G., Adjiman, C. S., Pantelides, C. C., Price, S. L., Galek, P. T. A., ... Cruz-Cabeza, A. J. (2011).
Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction.
International Journal of Pharmaceutics,
418(2), 168-178. DOI:
10.1016/j.ijpharm.2011.03.058Bardwell, D. A., Adjiman, C. S., Arnautova, Y. A., Bartashevich, E., Boerrigter, S. X. M., Braun, D. E., ... Zhitkov, I. K. (2011).
Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test.
Acta Crystallographica Section B: Structural Science,
67(6), 535-551. DOI:
10.1107/S0108768111042868Li, R., Zeitler, J. A., Tomerini, D., Parrott, E. P. J., Gladden, L. F.
, & Day, G. M. (2010).
A study into the effect of subtle structural details and disorder on the terahertz spectrum of crystalline benzoic acid.
Physical Chemistry Chemical Physics,
12(20), 5329-5340. DOI:
10.1039/B926536HSánchez-Carrera, R. S., Paramonov, P.
, Day, G. M., Coropceanu, V., & Brédas, J-L. (2010).
Interaction of charge carriers with lattice vibrations in oligoacene crystals from naphthalene to pentacene.
Journal of the American Chemical Society,
132(41), 14437-14446. DOI:
10.1021/ja1040732Price, S. L., Leslie, M., Welch, G. W. A., Habgood, M., Price, L. S., Karamertzanis, P. G.
, & Day, G. M. (2010).
Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials.
Physical Chemistry Chemical Physics,
12(30), 8478-8490. DOI:
10.1039/C004164ESalager, E.
, Day, G. M., Stein, R. S., Pickard, C. J., Elena, B., & Emsley, L. (2010).
Powder crystallography by combined crystal structure prediction and high-resolution1H solid-state NMR spectroscopy.
Journal of the American Chemical Society,
132(8), 2564-2566. DOI:
10.1021/ja909449kCruz-Cabeza, A. J., Karki, S., Fábián, L., Friščić, T.
, Day, G. M., & Jones, W. (2010).
Predicting stoichiometry and structure of solvates.
Chemical Communications,
46(13), 2224-2226. DOI:
10.1039/B922955HAdams, D. J., Morris, K., Chen, L., Serpell, L. C., Bacsa, J.
, & Day, G. M. (2010).
The delicate balance between gelation and crystallisation: structural and computational investigations.
Soft Matter,
6(17), 4144-4156. DOI:
10.1039/C0SM00409JKarki, S., Friščić, T., Fábián, L., Laity, P. R.
, Day, G. M., & Jones, W. (2009).
Improving mechanical properties of crystalline solids by cocrystal formation: new compressible forms of paracetamol.
Advanced Materials,
21(38-39), 3905-3909. DOI:
10.1002/adma.200900533Coropceanu, V., Sánchez-Carrera, R. S., Paramonov, P.
, Day, G. M., & Brédas, J-L. (2009).
Interaction of charge carriers with lattice vibrations in organic molecular semiconductors: Naphthalene as a case study.
The Journal of Physical Chemistry C,
113(11), 4679-4686. DOI:
10.1021/jp900157pDay, G. M., Cooper, T. G., Cruz-Cabeza, A. J., Hejczyk, K. E., Ammon, H. L., Boerrigter, S. X. M., ... Schweizer, B. (2009).
Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test.
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials ,
65(2), 107-125. DOI:
10.1107/S0108768109004066 Parrott, E. P. J., Zeitler, J. A., Friščić, T., Pepper, M., Jones, W.
, Day, G. M., & Gladden, L. F. (2009).
Testing the sensitivity of terahertz spectroscopy to changes in molecular and supramolecular structure: a study of structurally similar cocrystals.
Crystal Growth & Design,
9(3), 1452-1460. DOI:
10.1021/cg8008893Karamertzanis, P. G.
, Day, G. M., Welch, G. W. A., Kendrick, J., Leusen, F. J. J., Neumann, M. A., & Price, S. L. (2008).
Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs.
Journal of Chemical Physics,
128(24), 244708-[17pp]. DOI:
10.1063/1.2937446Palmer, D. S., Llinàs, A., Morao, I.
, Day, G. M., Goodman, J. M., Glen, R. C., & Mitchell, J. B. O. (2008).
Predicting intrinsic aqueous solubility by a thermodynamic cycle.
Molecular Pharmaceutics,
5(2), 266-279. DOI:
10.1021/mp7000878Anderson, K. M.
, Day, G. M., Paterson, M. J., Byrne, P., Clarke, N., & Steed, J. W. (2008).
Structure calculation of an elastic hydrogel from sonication of rigid small molecule components.
Angewandte Chemie International Edition,
47(6), 1058-1062. DOI:
10.1002/anie.200703785Cruz Cabeza, A. J., Pidcock, E.
, Day, G. M., Motherwell, W. D. S., & Jones, W. (2007).
Space group selection for crystal structure prediction of solvates.
CrystEngComm,
9(7), 556-560. DOI:
10.1039/B702073BLien Nguyen, K., Friščić, T.
, Day, G. M., Gladden, L. F., & Jones, W. (2007).
Terahertz time-domain spectroscopy and the quantitative monitoring of mechanochemical cocrystal formation.
Nature Materials,
6(3), 206-209. DOI:
10.1038/nmat1848Day, G. M., van de Streek, J., Bonnet, A., Burley, J. C., Jones, W., & Motherwell, W. D. S. (2006).
Polymorphism of scyllo-inositol: joining crystal structure prediction with experiment to elucidate the structures of two polymorphs.
Crystal Growth & Design,
6(10), 2301-2307. DOI:
10.1021/cg060179a Day, G. M., Zeitler, J. A., Jones, W., Rades, T., & Taday, P. F. (2006).
Understanding the influence of polymorphism on phonon spectra: lattice dynamics calculations and terahertz spectroscopy of carbamazepine.
The Journal of Physical Chemistry B,
110(1), 447-456. DOI:
10.1021/jp055439y Day, G. M., Motherwell, W. D. S., Ammon, H. L., Boerrigter, S. X. M., Della Valle, R. G., Venuti, E., ... Verwer, P. (2005).
A third blind test of crystal structure prediction.
Acta Crystallographica Section B: Structural Science,
61(5), 511-527. DOI:
10.1107/S0108768105016563 Oswald, I. D. H., Allan, D. R.
, Day, G. M., Motherwell, W. D. S., & Parsons, S. (2005).
Realizing predicted crystal structures at extreme conditions: the low-temperature and high-pressure crystal structures of 2-chlorophenol and 4-fluorophenol.
Crystal Growth & Design,
5(3), 1055-1071. DOI:
10.1021/cg049647bDay, G. M., Chisholm, J., Shan, N., Motherwell, W. D. S., & Jones, W. (2004).
An assessment of lattice energy minimization for the prediction of molecular organic crystal structures.
Crystal Growth & Design,
4(6), 1327-1340. DOI:
10.1021/cg0498148 Day, G., Glaser, R., Shimomura, N., Takamuku, A., & Ichikawa, K. (2000).
Electronic excitations in homopolyatomic bismuth cations: spectroscopic measurements in molten salts and an ab initio CI-singles study.
Chemistry - A European Journal,
6(6), 1078-1086. DOI:
10.1002/(SICI)1521-3765(20000317)6:6<1078::AID-CHEM1078>3.0.CO;2-R Hathaway, B. A.
, Day, G., Lewis, M., & Glaser, R. (1998).
Synthesis, structure, electrostatic properties and spectroscopy of 3-methyl-4,5,6,7-tetrafluoro-1H-indazole. An experimental and ab initio computational study.
Journal of the Chemical Society, Perkin Transactions 2, (12), 2713-2720. DOI:
10.1039/A805580G
