Publications

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  • 102) “Predicted energy-structure-function maps for the evaluation of small molecule organic semiconductors ” Josh E. Campbell, Jack Yang and Graeme M. Day. Journal of Materials Chemistry C, 5, 7574-7584 (2017).
    [show/hide abstract][view article]
  • 101) “The Plot Thickens, Gelation by Phenylalanine in Water and Dimethyl Sulfoxide” Karol P. Nartowski, Susana M. Ramalhete, Peter C. Martin, Jamie S. Foster, Margaux Heinrich, Mark D Eddleston, Hayley R. Green, Graeme M. Day, Yaroslav Z. Khimyak, and Gareth O. Lloyd. Crystal Growth & Design, 17, 4100-4109 (2017).
    [show/hide abstract][view article]
  • 100) “Computationally-Guided Synthetic Control over Pore Size in Isostructural Porous Organic Cages”, Anna G. Slater, Paul S. Reiss, Angeles Pulido, Marc A. Little, Daniel L. Holden, Linjiang Chen, Samantha Y. Chong, Ben M. Alston, Rob Clowes, Maciej Haranczyk, Michael E. Briggs, Tom Hasell, Graeme M. Day and Andrew I. Cooper. ACS Central Science, 3, 734-742 (2017).
    [show/hide abstract][view article]
  • 99) “Application of computational methods to the design and characterisation of porous molecular materials”, Jack D. Evans, Kim E. Jelfs, Graeme M. Day and Christian J. Doonan. Chemical Society Reviews, 46, 3286-3301 (2017).
    [show/hide abstract][view article]
  • 98) “Functional materials discovery using energy–structure–function maps”, Angeles Pulido, Linjiang Chen, Tomasz Kaczorowski, Daniel Holden, Marc A. Little, Samantha Y. Chong, Benjamin J. Slater, David P. Mcmahon, Baltasar Bonillo, Chloe J. Stackhouse, Andrew Stephenson, Christopher M. Kane, Rob Clowes, Tom Hasell, Andrew I. Cooper and Graeme M. Day. Nature, 543, 657-664 (2017).
    [show/hide abstract][view article][SharedIt link]
  • 97) “Clathrate structure determination by combining crystal structure prediction with computational and experimental 129Xe NMR spectroscopy”, Marcin Selent, Jonas Nyman, Juho Roukala, Marek Ilczyszyn, Raija Oilunkaniemi, Peter J. Bygrave, Risto Laitinen, Jukka Jokisaari, Graeme M. Day and Perttu Lantto. Chem Eur J 2017 Cover image
    Chemistry - A European Journal, 23, 5258-5269 (2017).
    [show/hide abstract][view article]
  • 96) “Reticular Synthesis of Porous Molecular 1-Dimensional Nanotubes and 3-Dimensional Networks”, Nature Chemistry 2017 Cover image
    A. G. Slater, M. A. Little, A. Pulido, S. Y. Chong, D. Holden, L. Chen, C. Morgan, X. Wu, G. Cheng, R. Clowes, M. E. Briggs, T. Hasell, K. E. Jelfs, G. M. Day and A. I. Cooper, Nature Chemistry, 9, 17-25 (2017). doi:10.1038/nchem.2663
    [show/hide abstract][view article]
  • 95) “Pharmaceutical Polymorph Control in a Drug-Mimetic Supramolecular Gel”,
    Chemical Science 2017 Cover image
    Jonathan A. Foster, Krishna K. Damodaran, Antoine Maurin, Graeme M. Day, Hugh P. G. Thompson, Gary J. Cameron, Jenifer Cuesta Bernal and Jonathan W. Steed, Chemical Science, 8, 78-84 (2017).
    [show/hide abstract][view article]
  • 94) “Modelling temperature-dependent properties of polymorphic organic molecular crystals”, Jonas Nyman and Graeme M. Day, Physical Chemistry Chemical Physics, 18, 31132-31143 (2016).
    [show/hide abstract][view article]
  • 93) “Enhanced NMR discrimination of pharmaceutically relevant molecular crystal forms through fragment-based ab initio chemical shift predictions”, Joshua D. Hartman, Graeme M. Day and Gregory J. O. Beran, Crystal Growth & Design, 16, 6479-6493 (2016).
    [show/hide abstract][view article]
  • 92) “Introduction to the special issue on crystal structure prediction”, Graeme M. Day and Carl Henrik Gorbitz,
    editorial for crystal structure prediction special issue of Acta Crystallographica Section B
    Acta Crystallographica Section B, 72, 435-436 (2016).
    [view article]
  • 91) “Benchmark fragment-based 1H, 13C, 15N and 17O chemical shift predictions in molecular crystals”, Joshua D. Hartman, Ryan A. Kudla, Graeme M. Day, Leonard J. Mueller and Gregory J. O. Beran,
    Physical Chemistry Chemical Physics, 18, 21686-21709 (2016).
    [show/hide abstract][view article]
  • 90) “2016 New talent: crystal engineering at its biggest and strongest”, Rahul Banerjee, Graeme M. Day, Tomislav Friscic and Hongjie Zhang,
    editorial for the 2016 New talend issue of CrystEngComm
    CrystEngComm, 18, 3963-3967 (2016).
    [show/hide abstract][view article]
  • 89) “Accurate force fields and methods for modelling organic molecular crystals at finite temperatures”, Jonas Nyman, Orla Sheehan Pundyke and Graeme M. Day,
    Physical Chemistry Chemical Physics, 18, 15828-15837 (2016).
    [show/hide abstract][view article]
  • 88) “An optimized intermolecular force field for hydrogen bonded organic molecular crystals using atomic multipole electrostatics”, Edward O. Pyzer-Knapp, Hugh P. G. Thompson and Graeme M. Day,
    Acta Crystallographica B, 72, 72, 477-487 (2016).
    [show/hide abstract][view article]
  • 87) “Rationalization of the color properties of fluorescein in the solid state: a combined computational and experimental study”, Mihails Arhangelskis, Mark D. Eddleston, David G. Reid, Graeme M. Day, Dejan-Kresimir Bucar, Andrew J. Morris, and William Jones,
    Chemistry - A European Journal, 22, 10065-10073 (2016).
    [show/hide abstract][view article]
  • 86) “Report on the Sixth Blind Test of Organic Crystal-Structure Prediction Methods”, Anthony M. Reilly, Richard I. Cooper, Claire S. Adjiman, Saswate Bhattacharya, A. Daniel Boese, Jan Gerit Brandenburg, Peter J. Bygrave, Rita Bylsma, Josh E. Campbell, Roberto Car, David H. Case, Renu Chadha, Jason C. Cole, Katherine Cosburn, Herma M Cuppen, Farren Curtis, Graeme M. Day, Robert A. DiStasio Jr, Alexander Dzyabchenko, Bouke P. van Eijck, Dennis M. Elking, Joost A. van den Ende, Julio C. Facelli, Marta B. Ferraro, Laszlo Fusti-Molnar, Chritina-Anna Gatsiou, Thomas S. Gee, Rene de Gelder, Luca M. Ghiringhelli, Hitoshi Goto, Stefan Grimme, Rui Guo, Detlef W. M. Hofmann, Johannes Hoja, Rebecca K. Hylton, Luca Iuzzolino, Wojciech Jankiewicz, Daniel T. de Jong, John Kendrick, Niek J. J. de Klerk, Hsin-Yu Ko, Liudmila N. Kuleshova, Xiayue Li, Sanjaya Lohani, Frank J. J. Leusen, Albert M. Lund, Jian Lv, Yanming Ma, Noa Marom, Artem E. Masunov, Patrick McCabe, David P. McMahon, Hugo Meekes, Michael P. Metz, Alston J. Misquitta, Sharmarke Mohamed, Bartomeu Monserrat, Richard J. Needs, Marcus A. Neumann, Jonas Nyman, Shigeaki Obata, Harald Oberhofer, Artem R. Oganov, Anita M. Orendt, Gabriel I. Pagola, Constantinos C. Pantelides, Chris J. Pickard, Rafal Podeszwa, Louise S. Price, Sarah L. Price, Angeles Pulido, Murray G. Read, Karsten Reuter, Elia Schneider, Christoph Schober, Gregory P. Shields, Pawanpreet Singh, Isaac J. Sugden, Krzysztof Szaleqicz, Christopher R. Taylor, Alexandre Tkatchenko, Mark E. Tuckerman, Francesca Vacarro, Manolis Vasileiadis, Alvaro Vazquez-Mayagoitia, Leslie Vogt, Yanchao Wang, Rona E. Watson, Gilles A. de Wijs, Jack Yang, Qiang Zhu, Colin R. Groom,
    Acta Crystallographica B, 72, 439-459 (2016).
    [show/hide abstract][view article]
  • 85) “Solid-state chemistry and polymorphism of the nucleobase adenine”, Tomislav Stolar, Stipe Lukin, Josip Pozar, Mirta Rubcic, Graeme M. Day, Ivana Biljan, Gordan Horvat, Dubravka Sisak Jung, Krunoslav Uzarevic, Ernest Mestrovic and Ivan Halasz
    Crystal Growth & Design, 16, 3262-3270 (2016).
    [show/hide abstract][view article]
  • 84) “Resorcinol Crystallization from the Melt: A New Ambient Phase and New Riddles”, Qiang Zhu, Alexander G. Shtukenberg, Damien John Carter, Tang-Qing Yu, Jingxiang Yang, Ming Chen, Paolo Raiteri, Artem R. Oganov, Boaz Pokroy, Iryna Polishchuk, Peter J. Bygrave, Graeme M. Day, Andrew L. Rohl, Mark Edward Tuckerman, and Bart Kahr
    Journal of the American Chemical Society, 138, 4881-4889 (2016).
    [show/hide abstract][view article]
  • 83) “Substituent interference on supramolecular assembly in urea gelators: synthesis, structure prediction and NMR”, Francesca Piana, David H. Case, Susana M. Ramalhete, Giusepe Pilelo, Marco Facciotti, Graeme M. Day, Yaroslav Z. Khimyak, Jesus Angulo, Richard C. D. Brown and Philip Gale
    Soft Matter, 12, 4034-4043 (2016).
    [show/hide abstract][view article]
  • 82) “Advances in Crystal Structure Prediction and Applications to Pharmaceutical Materials”, Comp. Pharm. Solid State Chem. Cover image G. M. Day, in Computational Pharmaceutical Solid State Chemistry; Yuriy A. Abramov, ed; 2016, Wiley.
  • 81) “Convergence properties of crystal structure prediction by quasi-random sampling”
    David H. Case, Josh E. Campbell, Peter J. Bygrave and G. M. Day
    Journal of Chemical Theory and Computation, 12, 910-924 (2016).
    [show/hide abstract][view article]
  • 80) “Co-crystallisation of cytosine with 1,10-phenanthroline: computational screening and experimental realisation”
    Kreshnik Hoxha, David H. Case, G. M. Day and Timothy J. Prior
    CrystEngComm, 17, 7130-7141 (2015).
    [show/hide abstract][view article]
  • 79) “Highly Unusual Triangular Crystals of Theophylline: The Influence of Solvent on the Growth Rates of Polar Crystal Faces”
    Mark D. Eddleston, Katarzyna E. Hejczyk, Andrew M. Cassidy, Hugh P. G. Thompson, G. M. Day and William Jones
    Crystal Growth & Design, 15 (5), 2514-2523 (2015).
    [show/hide abstract][view article]
  • 78) “Static and lattice vibrational energy differences between polymorphs” CrystEngComm 2015 Cover image
    Jonas Nyman and G. M. Day
    CrystEngComm, 17, 5154-5165 (2015).
    selected as a HOT article and one of the most downloaded articles in CrystEngComm.
    [show/hide abstract][view article]
  • 77) “Modelling the crystal structure of cis-1,2,3,6 and 3,4,5,6-tetrahydrophthalic anhydrides using lattice energy calculations”
    A. Ben Fredj and G. M. Day
    Journal of Molecular Modelling, 21, 211- (2015).
    [show/hide abstract][view article]
  • 76) “Which conformations make stable crystal structures? Mapping crystalline molecular geometries to the conformational energy landscape”
    H. P. G. Thompson and G. M. Day
    Chemical Science, 5, 3173-3182 (2014).
    [show/hide abstract][view article]
  • 75) “Predicted crystal energy landscapes of porous organic cages”
    E. O. Pyzer-Knapp, H. P. G. Thompson, F. Schiffmann, K. E. Jelfs, S. Y. Chong, M. A. Little, A. I. Cooper and G. M. Day
    Chemical Science, 5, 2235-2245 (2014).
    [show/hide abstract][view article]
  • 74) “Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry?”
    P. J. Bygrave, D. H. Case and G. M. Day
    Faraday Discussions, 170, 41-57 (2014).
    [show/hide abstract][view article]
  • 73) “Controlling the crystallization of porous organic cages: molecular analogs of isoreticular frameworks using shape-specific directing solvents”
    T. Hasell, J.L. Culshaw, S.Y. Chong, M. Schmidtmann, M.A. Little, K.E. Jelfs, E. O. Pyzer-Knapp, H. Shepherd, D.J. Adams, G. M. Day and A.I. Cooper
    Journal of the American Chemical Society, 136, 1438-1448 (2014).
    [show/hide abstract] [view article]
  • 72) “De novo determination of the crystal structure of a large drug molecule by crystal structure prediction based powder NMR crystallography”
    M. Baias, J.-M. Dumez, P. H. Svensson, S. Schantz, G. M. Day and L. Emsley
    Highlighted in C&E News
    Journal of the American Chemical Society, 135, 17501-17507 (2013).
    [show/hide abstract] [view article]
  • 71) “The curious case of (caffeine).(benzoic acid): How heteronuclear seeding allowed the formation of an elusive cocrystal”
    D.-K. Bucar, G. M. Day, I. Halasz, G. G. Z. Zhang, J. R. G. Sander, D. G. Reid, L. R. G. MacGillivray, M. J. Duer and W. Jones
    Chemical Science, 4, 4417-4425 (2013)
    selected as a HOT article and highlighted in Chemistry World
    [show/hide abstract] [view article]
  • 70) “Cocrystallisation by freeze-drying: preparation of novel multicomponent crystal forms”
    M. D. Eddleston, B. Patel, G. M. Day and W. Jones Crystal Growth & Design, 13, 4599-4606 (2013)
    [show/hide abstract] [view article]
  • 69) “In silico design of supramolecules from their precursors: odd-even effects in cage-forming reactions”
    K. E. Jelfs , E. G. B. Eden , J. L. Culshaw , S. Shakespeare , E. O. Pyzer-Knapp , H. P. G. Thompson , J. Bacsa, G. M. Day, D. J. Adams and A. I. Cooper
    Journal of the American Chemical Society, 135, 9307-9310 (2013)
    [show/hide abstract] [view article]
  • 68) “Powder Crystallography of Pharmaceutical Materials by Combined Crystal Structure Prediction and Solid-State 1H NMR Spectroscopy” PCCP Cover image
    M. Baias, C. M. Widdifield, J.-N. Dumez, H. P. G. Thompson, T. G. Cooper, E. Salager, S. Bassil, R. S. Stein, A. Lesage, G. M. Day, and L. Emsley
    Physical Chemistry Chemical Physics, 15, 8069-8080 (2013)
    [show/hide abstract] [view article]
  • 67) “Determination of the Crystal Structure of a New Polymorph of Theophylline”
    M. D. Eddleston, K. E. Hejczyk, E. G. Bithell, G. M. Day and W. Jones
    Chemistry - A European Journal, 19, 7883-7888 (2013)
    Selected as a Very Important Paper by the journal
    [show/hide abstract] [view article]
  • 66) “Polymorph Identification and Crystal Structure Determination by a Combined Crystal Structure Prediction and Transmission Electron Microscopy Approach”
    M. D. Eddleston, K. E. Hejczyk, E. G. Bithell, G. M. Day and W. Jones
    Chemistry - A European Journal, 19, 7874-7882 (2013)
    Selected as a Very Important Paper by the journal
    [show/hide abstract] [view article]
  • 65) “The monolayer structure of 1,2-bis(4-pyridyl)ethylene physisorbed on a graphite surface”
    A. Y. Brewer, T. Friscic, G. M. Day, L. M. Overoorde, J. E. Parker, C. N. Richardson, S. M. Clarke
    Molecular Physics, 111, 73-79 (2013)
    [show/hide abstract] [view article]
  • 64) “Single-crystal investigation of L-tryptophan with Z' = 16”
    C. H. Görbitz, K. W. Törnroos and G. M. Day
    Acta Crystallographica B, B68, 549-557 (2012)
    [show/hide abstract] [view article]
  • 63) “Computational Methods for the Assignment of Vibrational Modes in Crystalline Materials”, Daniele Tomerini and G. M. Day, in Terahertz Spectroscopy and Imaging, Springer Series in Optical Sciences (vol 171); Peiponen, Zeitler, Kuwata-Gonokami, eds; 2012, Springer.
  • 62) “Isostructural organic binary-host frameworks with tuneable and diversely decorated inclusion cavities”
    J. Garcera, T. Friscic, K. E. Hejczyk, L. Fabian, S. M. Clarke, G. M. Day, E. Molins, W. Jones
    CrystEngComm, 14, 7898-7906 (2012)
    [show/hide abstract] [view article]
  • 61) “Modification of luminescent properties of a coumarin derivative by formation of multi-component crystals” Cover image
    D. Yan, A. Delori, G. Lloyd, B. Patel, T. Friscic, G. M. Day, D.-K. Bucar, W. Jones, J. Lu, M. Wei, D. G. Evans, X. Duan
    CrystEngComm, 14, 5121-5123 (2012)
    [show/hide abstract] [view article]
  • 60) “Crystal Structure Prediction”, G. M. Day, in Supramolecular Chemistry: from Molecules to Nanomaterials, J.W. Steed and P.A. Gale, eds; 2012, John Wiley & Sons Ltd, Chichester, UK, pp 2905-2926.
  • 59) “A Cocrystal Strategy to Tune the Luminescent Properties of Stilbene-type Organic Solid-State Materials”
    D. Yan, A. Delori, G. O. Lloyd, T. Friscic, G. M. Day, W. Jones, J. Lu, M. Wei, D. G. Evans and X. Duan
    Angewandte Chemie international edition, 50, 12483-12486 (2011)
    [show/hide abstract] [view article]
  • 58) “Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test”
    D. A. Bardwell, C. S. Adjiman, Y. A. Arnautova, E. Bartashevich, S. X. M. Boerrigter, D. E. Braun, A. J. Cruz-Cabeza, G. M. Day, R. G. Della Valle, G. R. Desiraju, B. P. van Eijck, J. C. Facelli, M. B. Ferraro, D. Grillo, M. Habgood, D. W. M. Hofmann, F. Hofmann, K. V. J. Jose, P. G. Karamertzanis, A. V. Kazantsev, J. Kendrick, L. N. Kuleshova, F. J. J. Leusen, A. V. Maleev, A. J. Misquitta, S. Mohamed, R. J. Needs, M. A. Neumann, D. Nikylov, A. M. Orendt, R. Pal, C. C. Pantelides, C. J. Pickard, L. S. Price, S. L. Price, H. A. Scheraga, J. van de Streek, T. S. Thakur, S. Tiwari, E. Venuti and I. K. Zhitkov
    Acta Crystallographica B, 67, 535-551 (2011)
    [show/hide abstract] [view article]
  • 57) “Modular and Predictable Assembly of Porous Organic Molecular Crystals”
    J. T. A. Jones, T. Hasell, X. Wu, J. Bacsa, K. E. Jelfs, M. Schmidtmann, S. Y. Chong, D. J. Adams, A. Trewin, F. Schiffman, F. Cora, B. Slater, A. Steiner, G. M. Day and A. I. Cooper
    Nature, 474, 367-371 (2011)
    [show/hide abstract] [view article]
  • 56) “Dynamic behaviour in the solid state”
    T. Friscic and G. M. Day
    editorial for CrystEngComm, 13, 4303-4303 (2011)
    [view article]
  • 55) “Structure Prediction, Disorder and Dynamics in a DMSO Solvate of Carbamazepine”
    A. J. Cruz-Cabeza, G. M. Day and W. Jones
    Physical Chemistry Chemical Physics, 13, 12808-12816 (2011) DOI:10.1039/C1CP20927B
    [show/hide abstract] [view article]
  • 54) “Successful Prediction of a Model Pharmaceutical in the Fifth Blind Test of Crystal Structure Prediction”
    A. V. Kazantsev, P. G. Karamertzanis, C. S. Adjiman, C. C. Pantelides, S. L. Price, P. T. A. Galek, G. M. Day and A. J. Cruz-Cabeza
    International Journal of Pharmaceutics, 418, 168-178 (2011) DOI:10.1016/j.ijpharm.2011.03.058
    Invited contribution to a themed issue on 'A priori Performance Predictions'
    [show/hide abstract] [view article]
  • 53) “The effect of fluorination on molecular conformation in the solid state: tuning the conformation of cocrystal formers”
    T. Friscic, D. G. Reid, G. M. Day, M. J. Duer and W. Jones
    Crystal Growth & Design, 11, 972-981 (2011)
    [show/hide abstract] [view article]
  • 52) “Solid-state dynamic combinatorial chemistry: reversibility and thermodynamic product selection in covalent mechanosynthesis”
    A. M. Belenguer, T. Friscic, G. M. Day and J. K. M. Sanders
    Chemical Science, 2, 696-700 (2011)
    [show/hide abstract] [view article]
  • 51) “Current approaches to predicting molecular organic crystal structures”
    G. M. Day
    Crystallography Reviews, 17 (1), 3-52 (2011)
    [show/hide abstract] [view article]
  • 50) “On-Off Porosity Switching in a Molecular Organic Solid” Cover image
    J. T. A. Jones, D. Holden, T. Mitra, T. Hasell, D. J. Adams, K. E. Jelfs, A. Trewin, D. J. Willock, G. M. Day, J. Basca, A. Steiner, A. I. Cooper
    Angewandte Chemie international edition, 50 (3), 749-753 (2011)
    [show/hide abstract] [view article]
  • 49) “The Interaction of Charge Carriers with Lattice Vibrations in Oligoacene Crystals from Naphthalene to Pentacene”
    R. Sanchez-Carrera, P. Paramonov, G. M. Day, V. Coropceanu, J.-L. Bredas
    Journal of the American Chemical Society, 132, 14437-14446 (2010)
    [show/hide abstract] [view article]
  • 48) “Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones”
    M. U. Schmidt, E. F. Paulus, N. Rademacher and G. M. Day
    Acta Crystallographica Section B, 66, 515-526 (2010)
    [show/hide abstract] [view article]
  • 47) “Modelling Organic Crystal Structures using Distributed Multipole and Polarizability-Based Model Intermolecular Potentials”
    S. L. Price, M. Leslie, G. W. A. Welch, M. Habgood, L. S. Price, P. G. Karamertzanis and G. M. Day
    Physical Chemistry Chemical Physics 12, 8478-8490 (2010).
    [show/hide abstract] [view article]
  • 46) “The delicate balance between gelation and crystallisation: structural and computational investigations”
    D. J. Adams, K. Morris, L. Chen, L. Serpell, J. Basca and G. M. Day
    Soft Matter 6, 4144-4156 (2010).
    [show/hide abstract] [view article]
  • 45) “Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals” Cover image
    C. H. Görbitz, B. Dalhus and G. M. Day
    Physical Chemistry Chemical Physics, 12, 8466-8477 (2010). DOI:10.1039/c004055j
    Invited contribution to a 'Solid State Structure Prediction' themed issue
    [show/hide abstract] [view article]
  • 44) “Crystal packing predictions of the alpha-amino acids: methods assessment and structural observations”
    G. M. Day and T. G. Cooper
    CrystEngComm, 12, 2443-2453 (2010). DOI:10.1039/c002213F
    Invited contribution to an 'Emerging Talent' themed issue
    [show/hide abstract] [view article]
  • 43) “A study into the effect of subtle structural details and disorder on the terahertz spectrum of crystalline benzoic acid”
    R. Li, J. A. Zeitler, D. Tomerini, E. P. J. Parrott, L. F. Gladden and G. M. Day
    Physical Chemistry Chemical Physics, 12, 5329-5340 (2010).
    [show/hide abstract] [view article]
  • 42) “Predicting Stoichiometry and Structure of Solvates”
    A. J. Cruz-Cabeza, S. Karki, L. Fabian, T. Friscic, G. M. Day and W. Jones
    Chemical Communications, 46, 2224-2226 (2010).
    [show/hide abstract] [view article]
  • 41) “Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR”
    E. Salager, G. M. Day, R. S. Stein, C. J. Pickard, B. Elena and L. Emsley
    Journal of the American Chemical Society, 132, 2564-2566 (2010).
    [show/hide abstract] [view article]
  • 40) “Computational crystal structure prediction: towards in silico solid form screening”, G. M. Day, in Organic Crystal Engineering - Frontiers in Crystal Engineering, Tiekink, Vittal, Zaworotko, eds; 2010, Wiley.
  • 39) “Predicting Inclusion Behaviour and Framework Structures in Organic Crystals”
    A. J. Cruz-Cabeza, G. M. Day and W. Jones
    Chemistry - A European Journal, 15, 13033-13040 (2009).
    [show/hide abstract] [view article]
  • 38) “Improving mechanical properties of crystalline solids by cocrystal formation: new compressible forms of paracetamol”
    S. Karki, T. Friscic, L. Fabian, P. R. Laity, G. M. Day and W. Jones
    Advanced Materials, 21, 3905-3909 (2009).
    [show/hide abstract] [view article]
  • 37) “Interaction of charge carriers with lattice vibrations in organic molecular semiconductors: Naphthalene as a case study”
    V. Coropceanu, R. S. Sanchez-Carrera, P. Paramonov, G.M. Day and J.-L. Bredas
    The Journal of Physical Chemistry C: Electron Transport, Optical and Electronic Devices, Hard Matter, 113, 4679-4686 (2009).
    [show/hide abstract] [view article]
  • 36) “Significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test”
    G. M. Day, T. G. Cooper, A. J. Cruz-Cabeza, K. E. Hejczyk, H. L. Ammon, S. X. M. Boerrigter, J. S. Tan, R. G. Della Valle, E. Venuti, J. Jose, S. R. Gadre, G. R. Desiraju, T. S. Thakur, B. P. van Eijck, J. C. Facelli, V. E. Bazterra, M. B. Ferraro, D. W. M. Hofmann, M. A. Neumann, F. J. J. Leusen, J. Kendrick, S. L. Price, A. J. Misquitta, P. G. Karamertzanis, G. W. A. Welch, H. A. Scheraga, Y. A. Arnautova, M. U. Schmidt, J. van de Streek, A. K. Wolf and B. Schweizer
    Acta Crystallographica B Feature Article, 65, 107-125 (2009).
    [show/hide abstract] [view article]
  • 35) “Testing the sensitivity of terahertz spectroscopy to changes in molecular and supramolecular structure: A study of structurally similar cocrystals”
    E.P.J. Parrott, J.A. Zeitler, T. Friscic, M. Pepper, W. Jones, G.M. Day and L.F. Gladden
    Crystal Growth & Design, 9, 1452-1460 (2009).
    [show/hide abstract] [view article]
  • 34) “Molecular Polarization Effects on the Relative Energies of the Real and Putative Crystal Structures of Valine”
    T. G. Cooper, K. E. Hejczyk, W. Jones and G. M. Day,
    The Journal of Chemical Theory and Computation, 4, 1795-1805 (2008).
    [show/hide abstract] [view article]
  • 33) “Towards Prediction of Stoichiometry in Crystalline Multicomponent Complexes”
    A. J. Cruz-Cabeza, G. M. Day and W. Jones,
    Chemistry – A European Journal, 14, 8830-8836 (2008).
    [show/hide abstract] [view article]
  • 32) “Modeling the interplay of inter- and intra-molecular hydrogen bonding in conformational polymorphs”
    P.G. Karamertzanis, G.M. Day, G.W.A. Welch, J. Kendrick, F.J.J. Leusen, M.A. Neumann and S.L. Price,
    The Journal of Chemical Physics, 128, 244708, (2008).
    [show/hide abstract] [view article]
  • 31) “Structure Calculation of an Elastic Hydrogel from Sonication of Rigid Small Molecule Components”
    K. M. Anderson, G. M. Day, M. J. Paterson, P. Byrne, N. Clarke and J. W. Steed,
    Angewandte Chemie international edition, 47, p.1058-1062 (2008).
    [show/hide abstract] [view article]
  • 30) “Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle”
    D. S. Palmer, A. Llinas, I. Morao, G. M. Day, J. M. Goodman, R. C. Glen and J. B. O. Mitchell,
    Molecular Pharmaceutics, 5, 266-279 (2008).
    [show/hide abstract] [view article]
  • 29) “Structural diversity in imidazolidinone organocatalysts: a synchrotron and computational study”
    J. C. Burley, R. Gilmour, T. J. Prior and G. M. Day,
    Acta Crystallographica C, 64, o10-o14 (2008).
    [show/hide abstract] [view article]
  • 28) “Database guided conformational selection in crystal structure prediction of alanine”
    T. G. Cooper, W. Jones, W. D. S. Motherwell and G. M. Day,
    CrystEngComm, 9, p.595-602 (2007).
    [show/hide abstract] [view article]
  • 27) “Solvent inclusion in Form II carbamazepine”
    A. J. Cruz Cabeza, G. M. Day, W. D. S. Motherwell and W. Jones,
    Chemical Communications, p.1600-1602 (2007).
    [show/hide abstract] [view article]
  • 26) “Space group selection for crystal structure prediction of solvates”
    A. J. Cruz Cabeza, E. Pidcock, G. M. Day, W. D. S. Motherwell and W. Jones,
    CrystEngComm, 9, p.556-560 (2007).
    [show/hide abstract] [view article]
  • 25) “Terahertz time-domain spectroscopy and the quantitative monitoring of mechanochemical cocrystal formation”
    K. L. Nguyen, T. Friscic, G. M. Day, L. F. Gladden and W. Jones,
    Nature Materials, 6, p.206-209 (2007).
    [show/hide abstract] [view article]
  • 24) “A strategy for predicting the crystal structures of flexible molecules: the polymorphism of phenobarbital”
    G. M. Day, W. D. S. Motherwell and W. Jones,
    Physical Chemistry Chemical Physics, 9, p.1693-1704 (2007).
    [show/hide abstract] [view article]
  • 23) “Importance of molecular shape for the overall stability of hydrogen bond motifs in the crystal structures of various carbamazepine type drug molecules”
    A. J. Cruz Cabeza, G. M. Day, W. D. S. Motherwell and W. Jones, Crystal Growth & Design, 7 (1), p.100-107 (2007).
    [show/hide abstract] [view article]
  • 22) “Prediction and Observation of Isostructurality Induced by Solvent Incorporation in Multicomponent Crystals”
    A. J. Cruz Cabeza, G. M. Day, W. D. S. Motherwell and W. Jones, Journal of the American Chemical Society, 128 (45), p.14466-14467 (2006).
    [show/hide abstract] [view article]
  • 21) “Polymorphism of Scyllo-Inositol: Joining Crystal Structure Prediction with Experiment to Elucidate the Structures of Two Polymorphs”
    G. M. Day, J. van de Streek, A. Bonnet, J. C. Burley, W. Jones and W. D. S. Motherwell;
    Crystal Growth & Design, 6 (10), p.2301-2307 (2006).
    [show/hide abstract] [view article]
  • 20) Perspective: “An experiment in crystal structure prediction by popular vote”,
    G. M. Day* and W. D. S. Motherwell;
    Crystal Growth & Design Hot Article, 6 (9), p.1985-1990 (2006).
    [show/hide abstract] [view article]
  • 19) “Amide pyramidalization in carbamazepine: a flexibility problem in crystal structure prediction?”,
    A. J. Cruz-Cabeza, G. M. Day, W. D. S. Motherwell and W. Jones;
    Crystal Growth & Design, 6 (8), p.1858-1866 (2006).
    [show/hide abstract] [view article]
  • 18) “Understanding the influence of polymorphism on phonon spectra: lattice dynamics calculations and terahertz spectroscopy of carbamazepine”,
    G. M. Day*, J. A. Zeitler, W. Jones, T. Rades and P. F. Taday;
    Journal of Physical Chemistry B, 110 (1), p.447-456 (2006).
    [show/hide abstract] [view article]
  • 17) “Investigating the latent polymorphism of maleic acid”,
    G. M. Day, A. Trask, W. D. S. Motherwell and W. J. Jones,
    Chemical Communications, p.54-56 (2006).
    [show/hide abstract] [view article]
  • 16) “A third blind test of crystal structure prediction”,
    G. M. Day*, W. D. S. Motherwell, H. Ammon, S. X. M. Boerrigter, R. G. Della Valle, E. Venuti, A. Dzyabchenko, J. Dunitz, B. P. van Eijck, P. Erk, J. C. Facelli, V. E. Bazterra, M. B. Ferraro, D. W. M. Hofmann, F. J. J. Leusen, C. Liang, C. C. Pantelides, P. G. Karamertzanis, S. L. Price, T. C. Lewis, A. Torrissi, H. Nowell, H. Scheraga, Y. Arnautova, M. U. Schmidt, B. Schweizer and P. Verwer;
    Acta Crystallographica B, 61, p.511-527 (2005).
    [show/hide abstract] [view article]
  • 15) “Realizing predicted crystal structures at extreme conditions: the low-temperature and high-pressure crystal structures of 2-chlorophenol and 4-fluorophenol”,
    I. D. H. Oswald, D. R. Allan, G. M. Day*, W. D. S. Motherwell and S. Parsons*,
    Crystal Growth & Design, 5 (3), p.1055-1071 (2005).
    [show/hide abstract] [view article]
  • 14) “Beyond the isotropic atom model in crystal structure prediction of rigid molecules: atomic multipoles versus point charges”,
    G. M. Day, W. D. S. Motherwell and W. Jones,
    Crystal Growth & Design, 5 (3), p.1023-1033 (2005).
    [show/hide abstract] [view article]
  • 13) “An assessment of lattice energy minimisation for the prediction of molecular organic crystals structures”,
    G. M. Day, J. Chisholm, N. Shan, W. D. S. Motherwell and W. Jones,
    Crystal Growth & Design, 4(6), p.1327-1340 (2004).
    [show/hide abstract] [view article]
  • 12) “Dynamics in crystals of rigid organic molecules: contrasting the phonon frequencies calculated by molecular dynamics with harmonic lattice dynamics”,
    A. E. Gray, G. M. Day, M. Leslie and S. L. Price,
    Molecular Physics, 102 (9-10), p. 1067-1083 (2004).
    [show/hide abstract] [view article]
  • 11) “Sensitivity of morphology prediction to the force field: paracetamol as an example”,
    H. M. Cuppen, G. M. Day, P. Verwer, and H. Meekes,
    Crystal Growth & Design, 4 (6), p.1341-1349 (2004).
    [show/hide abstract] [view article]
  • 10) “A nonempirical anisotropic atom-atom model potential for chlorobenzene crystals”,
    G. M. Day and S. L. Price,
    Journal of the American Chemical Society, 125 (52), p. 16434-16443 (2003).
    [show/hide abstract] [view article]
  • 9) “Atomistic calculations of phonon frequencies and thermodynamical quantities for crystals of rigid organic molecules”,
    G. M. Day, S. L. Price and M. Leslie
    Journal of Physical Chemistry B, 107, p.10919-10933 (2003).
    [show/hide abstract] [view article]
  • 8) “A study of the known and hypothetical crystal structures of pyridine: Why are there four molecules in the asymmetric unit cell?”,
    A.T. Anghel, G. M. Day and S. L. Price,
    CrystEngComm, 4 (62), p.348-355 (2002).
    [show/hide abstract] [view article]
  • 7) “A computational and experimental search for polymorphs of parabanic acid – a salutatory tale leading to the crystal structure of oxo-ureido-acetic acid methyl ester”,
    T. C. Lewis, D. A. Tocher, G. M. Day and S. L. Price,
    CrystEngComm, 5(2), p.3-9 (2003).
    [show/hide abstract] [view article]
  • 6) “Elastic properties of crystalline organic molecules”, G. M. Day and S. L. Price, in The Handbook of Elastic Properties of Solids, Liquids, and Gases; vol. III; Levy, Bass, Stern, eds; 2001, Academic Press.
  • 5) “Elastic constant calculations for molecular organic crystals”,
    G. M. Day, S. L. Price and M. Leslie
    Crystal Growth & Design, 1, p.13-27 (2001).
    [show/hide abstract] [view article]
  • 4) “The prediction, morphology and mechanical properties of the polymorphs of paracetamol”,
    T. Beyer, G. M. Day and S. L. Price,
    Journal of the American Chemical Society, 123 (21), p.5086-5094 (2001).
    [show/hide abstract] [view article]
  • 3) “Electronic excitations in homopolyatomic bismuth cations. Spectroscopic measurements in molten salts and ab initio CI-singles study”,
    G. M. Day, R. Glaser, N. Shimomura, A. Takamuku and K. Ichikawa,
    Chemistry – A European Journal, 6, p.1078-1086 (2000).
    [show/hide abstract] [view article]
  • 2) “Synthesis, structure, electrostatic properties and spectroscopy of 3-methyl-4,5,6,7-tetrafluoro-1H-indazole. An experimental and ab initio computational study”,
    B. Hathaway, G. M. Day, M. Lewis and R. Glaser,
    Journal of the Chemical Society, Perkin Transactions 2, p.2713-2719 (1998).
    [show/hide abstract] [view article]
  • 1) “On the effects of basis set truncation and electron correlation in conformers of 2-hydroxy-acetamide”,
    A. Szarecka, G. Day, P. J. Grout and S. Wilson,
    Quantum Systems in Chemistry and Physics, Part II, Advances in Quantum Chemistry, 32, p.93-107 (1998).
    [show/hide abstract] [view article]
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Reviews

  • “Current approaches to predicting molecular organic crystal structures” G. M. Day
    Crystallography Reviews, 17 (1), 3-52 (2011)
    [show/hide abstract] [view article]
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Book chapters

  • “Advances in Crystal Structure Prediction and Applications to Pharmaceutical Materials”, Graeme M. Day, in Computational Approaches in Pharmaceutical Solid State Chemistry, Abramov, eds; 2016, Wiley.
  • “Computational Methods for the Assignment of Vibrational Modes in Crystalline Materials”, Daniele Tomerini and G. M. Day, in Terahertz Spectroscopy and Imaging, Springer Series in Optical Sciences (vol 171); Peiponen, Zeitler, Kuwata-Gonokami, eds; 2012, Springer.
  • “Crystal Structure Prediction”, G. M. Day, in Supramolecular Chemistry: from Molecules to Nanomaterials, J.W. Steed and P.A. Gale, eds; 2012, John Wiley & Sons Ltd, Chichester, UK, pp 2905-2926.
  • “Computational crystal structure prediction: towards in silico solid form screening”, G. M. Day, in Organic Crystal Engineering - Frontiers in Crystal Engineering, Tiekink, Vittal, Zaworotko, eds; 2010, Wiley.
  • “Elastic properties of crystalline organic molecules”, G. M. Day and S. L. Price, in The Handbook of Elastic Properties of Solids, Liquids, and Gases; vol. III; Levy, Bass, Stern, eds; 2001, Academic Press.
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Keynote and Planary Lectures

  • "Energy-Structure-Function Maps and the Discovery of Porous Molecular Crystals" Plenary Lecture at the International Conference on Chemistry of the Organic Solid State (ICCOSS), Stellenbosch, South Africa, April 2017.
  • "Energetic aspects of molecular crystals: polymorphism to prediction" Keynote Lecture at the British Crystallographic Association Spring meeting, Nottingham, March 2016.
  • "Organic crystal energetics: polymorphism to prediction" Plenary Lecture at the International Conference on Chemistry of the Organic Solid State (ICCOSS XXII), Nigata, Japan, July 2015.
  • "Polymorphism and co-crystallisation of organic molecules: energetics and structure searching" Keynote lecture at Annual meeting of the British Association of Crystal Growth, London, UK, June 2015.
  • "Insight from energy surfaces: structure prediction by lattice energy exploration" Keynote lecture at the International Union of Crystallography Congress, Montreal, Canada, August 2014.
  • "Crystal structure prediction: an emerging method in crystal engineering" keynote lecture at the CSACS annual meeting, McGill University, Montreal, Canada, May 2012.

Other Invited Lectures

  • "Computational Materials Design for Organic Materials" at the Leverhulme Research Centre for Functional Materials Design, University of Liverpool, UK, October 2016.
  • "Organic molecular crystal structure prediction: from methods to functional materials" at the Centre for Condensed Matter and Materials Physics, Queen Mary University of London, UK, October 2016.
  • "Computational methods in crystal engineering: polymorphism, prediction (and design?)" at the American Crystallographic Association 66th Annual Meeting, Denver, USA, July 2016.
  • "Structure determination from solid state NMR with crystal structure prediction" Royal Society of Chemistry Award Symposium, Southampton, April 2016.
  • "Energy landscapes of molecular organic crystals: polymorphism and prediction" Royal Society of Chemistry Symposium on Advanced Potential Energy Surfaces, University of Southampton, April 2016.
  • "Combining crystal structure prediciton with solid-state NMR for organic molecular crystals" at the BRSG Christmas Meeting on NMR and Crystallography, London, December 2015.
  • "Computational methods in crystal engineering: lattice energies and structure prediction" at the CONvINCE ICSU/IUPAC workshop on crystal engineering, Como, Sept 2015.
  • "Organic crystal energetics: polymorphism to prediction" Plenary Lecture at the International Conference on Chemistry of the Organic Solid State (ICCOSS XXII), Nigata, Japan, July 2015.
  • "Polymorphism and co-crystallisation of organic molecules: energetics and structure searching" Annual meeting of the British Association of Crystal Growth, London, UK, June 2015.
  • "Discovering and Understanding Porous Molecular Crystals by Computational Exploration" Crystal Engineering and Emerging Materials Workshop of Ontario and Quebec, Guelph, Canada, June 2015.
  • "Insights and guidance from computed crystal structure landscapes" RSC Macrocyclic and Supramolecular Chemistry Meeting, Norwich, UK, December 2014.
  • "Applications and challenges in crystal structure prediction for large molecules" St Andrew's University, UK, December 2014.
  • "Conformational Energy Landscapes and Molecular Geometries in Crystal Structures" CECAM meeting on Addressing Challenges for First-Principles Based Modeling of Molecular Materials, Lausanne, Switzerland, August 2014.
  • "Insight from energy surfaces: structure prediction by lattice energy exploration" Keynote lecture at the International Union of Crystallography Congress, Montreal, Canada, August 2014.
  • "Crystal Structure Prediction: Addressing Challenges for Larger, More Flexible Molecules" Gordon Research Conference, Crystal Engineering: Form Meets Function, Waterville Valley, NH, USA, June 2014.
  • "Joining crystal structure prediction with solid state NMR for structure solution from powders" British Crystallographic Association, Industrial Group meeting, Didcot, November 2013.
  • "Global lattice energy exploration for predicting porosity and inclusion behaviour in organic molecular crystals" 14th International Seminar on Inclusion Compounds, Edinburgh, August 2013.
  • "Crystal structure prediction: towards computational methods for crystal engineering" Cluster of Excellence, Engineering of Advanced Materials, University Erlangen-Nuremberg, January 2013.
  • "Crystal structure prediction: what is currently possible?" Supramolecular Materials Chemistry Workshop at the University of Liverpool, December 2012.
  • "Crystal engineering in the computer: developments in crystal structure prediction" Research colloquium at the University of Cardiff, December 2012.
  • "Insights from Structural Landscapes" as an IUCr visiting professor at Indaba 7 "Insights from Structure", Kruger National Park, South Africa, September 2012.
  • "Developing crystal structure prediction as a general tool for molecular crystal engineering" Research seminar at the University of Stellenbosch, South Africa, August 2012.
  • "Developing crystal structure prediction as a general tool for molecular crystal engineering" Research seminar at the University of Cape Town, South Africa, August 2012.
  • "Towards the prediction-led design of porous molecular crystals" at the European Crystallographic Meeting 2012, Bergen, Norway, August 2012.
  • "Developing crystal structure prediction as a practical tool for crystal engineering" at Computational Molecular Science 2012, Cirencester, UK, June 2012.
  • "Crystal structure prediction: an emerging method in crystal engineering" keynote lecture at the CSACS annual meeting, McGill University, Montreal, Canada, May 2012.
  • "Developments and challenges in crystal structure prediction of organic molecules" at the School of Chemistry, University of Bristol, UK, March 2012.
  • "Predicting structure and dynamics in molecular crystals: towards computation-led characterisation and design of materials" at the Department of Chemical Engineering and Biotechnology, University of Cambridge, UK, November 2011.
  • "Predicting crystal structures: tackling the challenges of pharmaceutical materials" at the School of Biological and Chemical Sciences, Queen Mary, University of London, UK, November 2011.
  • "Crystal structure prediction of pharmaceutically relevant molecules: dealing with molecular flexibility" at the CrystEngComm symposium on pharmaceutical polymorphism, London, UK, November 2011.
  • "Structure prediction: from pharmaceuticals to porous materials" at the International Conference on the Chemistry of the Organic Solid State, Bangalore, India, June 2011.
  • "Predicting solvate formation and structure by computational methods" at the The Academy of Pharmaceutical Sciences meeting on Materials by Design, University of Nottingham, UK, June 2011.
  • "Ab initio crystal structure prediction: Developments for flexible molecules and applications to porous materials" at the Meeting of the American Crystallographic Association, New Orleans, USA, June 2011.
  • "Addressing the challenges in applying crystal structure prediction to pharmaceutical materials" at the 10th Annual Pharmaceutical Powder X-ray Diffraction Symposium, Lyon, France, May 2011.
  • "Prospects for in silico materials design" Academia meets industry symposium, BASF, Ludwigshafen, Germany, March 2011.
  • "Global lattice energy minimisation for crystal structure prediction of pharmaceutical materials" at the 5th Anglo-Swedish Medicinal Chemistry Symposium, Ĺre, Sweden, March 2011.
  • "Important progress in predicting the crystal structures of organic molecules" at the CECAM workshop on Crystallisation: from colloids to pharmaceuticals, CECAM-EPFL, Lausanne, July 2010.
  • "Taking crystal energy landscapes in new directions", at the CPOSS (Control and Prediction of the Organic Solid State) Annual Meeting, UCL, London, April 2010.
  • "Lattice energy landscapes for predicting crystal structures and anticipating solvate formation", in a session on Structure and Property Prediction at the British Crystallographic Association's Annual Meeting, Warwick, UK, April 2010.
  • "Understanding vibrational modes in molecular crystals at terahertz frequencies., at the Royal Society of Chemistry Molecular Spectroscopy Group meeting on Terahertz spectroscopy - state of the art and future perspectives, October 2009.
  • "Predicting Solvent Inclusions in Molecular Crystal Structures", microsymposium on Crystal Energy Landscapes: Computation and Uses, at the 25th European Crystallographic Meeting, Istanbul, Turkey, August 2009.
  • "Atom-atom models for modelling and predicting structure and dynamics in molecular crystals", University of Southampton, May 2009.
  • "Structure and property prediction of molecular organic crystals", Accelrys, Cambridge, December 2008.
  • "Discovering and understanding new crystal forms: guiding experiments by crystal structure prediction and modelling", Pharmaceutical Special Interest Group Autumn Meeting, AstraZeneca, Charnwood, November 2008.
  • "Are crystal structure predictable? A challenge for computational chemistry", Centre for Materials Discovery, University of Liverpool, October 2008.
  • "Are crystal structure predictable? A challenge for computational chemistry", Keele University, September 2008.
  • "The importance of electrostatic interactions in crystal structure prediction: atomic charges, distributed multipoles and further developments", Institute of Inorganic and Analytical Chemistry, University of Frankfurt, May 2008
  • "A decade of blind tests of crystal structure prediction: organisation, outcomes and future", at EuroCUP II - a meeting organised by OpenEye Scientific Software, Strasbourg, April 2008
  • "In silico prediction of pharmaceutical co-crystal structures", at Pharmaceutical Co-Crystals 2007 meeting, Amsterdam, September 2007
  • "The blind tests of crystal structure prediction. 15 years of development: where are we now?", microsymposium on Advanced computational methods in structural chemistry at the 24th European Crystallographic Meeting, Marrakech, Morocco, August 2007.
  • "Ab initio crystal structure prediction: blind tests and recent applications", in the Trueblood Award Symposium at the 2007 Meeting of the American Crystallographic Association, Salt Lake City, Utah, USA, July 2007.
  • "Structure and property predictions for molecular organic crystals: Progress and blind tests", at EuroCUP - a meeting organised by OpenEye Scientific Software, Sheffield, June 2007
  • "The Blind Tests of Crystal Structure Prediction", at the 2006 Industrial Fluid Properties Simulation Collective (IFPSC) workshop, 3M Headquarters, St. Paul, Minnesota, USA, September 2006.
  • "Predicting Structure and Dynamics of Molecular Organic Crystals", CCDC/Chemical Crystallography Group Prize Award Lecture at the British Crystallographic Association's Spring Meeting, Lancaster, UK, April 2006.
  • "Modelling and Predicting Molecular Organic Crystal Structures: The Current State of Affairs", at the British Crystallographic Association's Chemical Crystallography Group Autumn meeting 2005 on "Computational Methods Applied to Crystallography", Daresbury, UK, November 2005.
  • "Assessing Lattice Energy Minimisation for Crystal Structure Prediction", in the microsymposium on 'Algorithms in Crystal Structure Prediction' at the XXth Congress of the International Union of Crystallography, Florence, Italy, August 2005.
  • "Crystal Structure Prediction by Lattice Energy Minimization: Experiences with Various Computational Models", ICCOSS XVII, Los Angeles, USA, July 2005.
  • "Progress towards in silico prediction of crystal structures", Tenth Arden House European Conference, Royal Pharmaceutical Society, London, March 2005.
  • “Predicting the crystal structures of rigid molecules – a general study and blind test predictions”, in the microsymposium on 'Crystal Structure Prediction' at the 22nd European Crystallographic Meeting, Budapest, Hungary, August 2004.
  • “The use of accurate electrostatic models in crystal structure and property prediction”, in the microsymposium on 'Modelling and Crystal Structure Prediction' at the XIXth Congress of the International Union of Crystallography, Geneva, Switzerland, August 2002.
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Other Lectures

  • "Energy landscapes of molecular organic crystals: polymorphism and prediction" Royal Society of Chemistry Symposium on Advanced Potential Energy Landscapes, Southampton, UK, April 2016.
  • "Structure determination from solid state NMR with crystal structure prediction" Royal Society of Chemistry Symposium Award Winners Symposium, Southampton, UK, April 2016.
  • “” Is the equilibrium composition of mechanochemical reactions predictable using computational chemistry?, Faraday Discussion meeting, Montreal, May 2014.
  • “Crystal structure prediction: what is currently possible?” Ecole Normale Superieure de Lyon, France, March 2013.
  • “Structure prediction of molecular organic crystals”, Materials Chemistry Conference, University College London, UK, March 2012.
  • “From chemical diagram to crystal structure in a computer. Are crystal structures predictable?”, Saint Mary's University, Halifax, Canada, June 2010.
  • “Developments in methods for crystal structure prediction of flexible organic molecules”, at the CCP5 (Collaborative Computational Project) meeting, London, September 2009.
  • “Developing Methods for Simulating Molecular Organic Crystals: Predicting Structure and Properties”, at the 'Recent Appointees in Materials Chemistry' meeting, Bath, UK, July 2008.
  • “Lattice Dynamics Calculations of Phonon Spectra for Molecular Organic Crystals: Investigating the Polymorphism of Carbamazepine”, in the session on 'Imaging and Spectroscopy of the THz Region' at FACSS 2007, (Federation of Analytical Chemistry and Spectroscopic Societies, Society for Applied Spectroscopy National Meeting), Memphis, Tennessee, USA, October 2007.
  • “Dynamics in molecular crystals across the crystal packing landscape”, at the British Crystallographic Association Annual Spring Meeting, Canterbury, UK, April 2007.
  • “Computational investigations of the influence of polymorphism on the lattice dynamics of molecular organic crystals”, in the microsymposium on 'Structure-property relationships in molecular crystals' at the 23nd European Crystallographic Meeting, Leuven, Belgium, August 2006.
  • “Can mechanical, vibrational and morphological properties aid in crystal structure prediction?”, National Meeting of the American Chemical Society, Orlando, Florida, April 2002
    also presented at the Royal Society of Chemistry Graduate Student Meeting, King's College London, March 2002.
  • “Can mechanical, vibrational and morphological properties aid in crystal structure prediction?”, in the microsymposium 'From Crystals to Crystals', summerschool on 'Strength from Weakness', Erice, Italy, May 2001.
  • "Electronic excitations in homopolyatomic bismuth cations. An ab initio CI-Singles and CASSCF study", Division of Physical Chemistry, 33rd Regional Meeting of the American Chemical Society, Wichita, Kansas, November 1998.
  • "Counterion effects on the formation, stablity, and reaggregation of quaternary ammonium surfactant micelles", Chemical Institute of Canada Atlantic Student Conference, Halifax, Canada 1996.
  • "Internal and external shear stress manipulation methods for improving convective heat transfer from micellar drag reducing solutions", Chemical Institute of Canada Atlantic Student Conference, Halifax, Canada, 1995.
  • "A scale-up procedure for hydraulic drag-reducing systems", Chemical Institute of Canada Atlantic Student Conference, Halifax, Canada, 1994.
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Other