Graeme M Day

Summary

Affiliation: University of Cambridge
Country: UK

Publications

  1. doi request reprint Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test
    Graeme M Day
    The Pfizer Institute for Pharmaceutical Materials Science, University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, England
    Acta Crystallogr B 65:107-25. 2009
  2. ncbi request reprint A third blind test of crystal structure prediction
    G M Day
    The Pfizer Institute for Pharmaceutical Materials Science, University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, England
    Acta Crystallogr B 61:511-27. 2005
  3. ncbi request reprint Understanding the influence of polymorphism on phonon spectra: lattice dynamics calculations and terahertz spectroscopy of carbamazepine
    G M Day
    Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK
    J Phys Chem B 110:447-56. 2006
  4. ncbi request reprint A strategy for predicting the crystal structures of flexible molecules: the polymorphism of phenobarbital
    G M Day
    Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, UK
    Phys Chem Chem Phys 9:1693-704. 2007
  5. doi request reprint Predicting stoichiometry and structure of solvates
    Aurora J Cruz-Cabeza
    The Pfizer Institute for Pharmaceutical Materials Science, The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, UK
    Chem Commun (Camb) 46:2224-6. 2010
  6. doi request reprint Towards prediction of stoichiometry in crystalline multicomponent complexes
    Aurora J Cruz-Cabeza
    The Pfizer Institute for Pharmaceutical Materials Science, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK
    Chemistry 14:8830-6. 2008
  7. doi request reprint Determination of the crystal structure of a new polymorph of theophylline
    Mark D Eddleston
    Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK
    Chemistry 19:7883-8. 2013
  8. doi request reprint Predicting inclusion behaviour and framework structures in organic crystals
    Aurora J Cruz-Cabeza
    The Pfizer Institute for Pharmaceutical Materials Science, The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EW, UK
    Chemistry 15:13033-40. 2009
  9. doi request reprint Polymorph identification and crystal structure determination by a combined crystal structure prediction and transmission electron microscopy approach
    Mark D Eddleston
    Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK
    Chemistry 19:7874-82. 2013
  10. doi request reprint Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine
    Aurora J Cruz-Cabeza
    The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK
    Phys Chem Chem Phys 13:12808-16. 2011

Collaborators

Detail Information

Publications14

  1. doi request reprint Significant progress in predicting the crystal structures of small organic molecules--a report on the fourth blind test
    Graeme M Day
    The Pfizer Institute for Pharmaceutical Materials Science, University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, England
    Acta Crystallogr B 65:107-25. 2009
    ....
  2. ncbi request reprint A third blind test of crystal structure prediction
    G M Day
    The Pfizer Institute for Pharmaceutical Materials Science, University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, England
    Acta Crystallogr B 61:511-27. 2005
    ..Which of these are actually realised is also influenced by as yet insufficiently understood processes of nucleation and crystal growth...
  3. ncbi request reprint Understanding the influence of polymorphism on phonon spectra: lattice dynamics calculations and terahertz spectroscopy of carbamazepine
    G M Day
    Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK
    J Phys Chem B 110:447-56. 2006
    ....
  4. ncbi request reprint A strategy for predicting the crystal structures of flexible molecules: the polymorphism of phenobarbital
    G M Day
    Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, UK
    Phys Chem Chem Phys 9:1693-704. 2007
    ..Based on our calculations, crystal structures are proposed for the as-yet uncharacterised forms IV and V, as well as further polymorphs of phenobarbital...
  5. doi request reprint Predicting stoichiometry and structure of solvates
    Aurora J Cruz-Cabeza
    The Pfizer Institute for Pharmaceutical Materials Science, The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EZ, UK
    Chem Commun (Camb) 46:2224-6. 2010
    ..The methods are used here to determine the structure of a recently discovered acetic acid solvate of theobromine...
  6. doi request reprint Towards prediction of stoichiometry in crystalline multicomponent complexes
    Aurora J Cruz-Cabeza
    The Pfizer Institute for Pharmaceutical Materials Science, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK
    Chemistry 14:8830-6. 2008
    ..Exploring stoichiometric diversity using computational methods provides a tool for the rationalisation of stoichiometry preferences in crystalline multicomponent systems and a first step towards their prediction...
  7. doi request reprint Determination of the crystal structure of a new polymorph of theophylline
    Mark D Eddleston
    Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK
    Chemistry 19:7883-8. 2013
    ....
  8. doi request reprint Predicting inclusion behaviour and framework structures in organic crystals
    Aurora J Cruz-Cabeza
    The Pfizer Institute for Pharmaceutical Materials Science, The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge, CB2 1EW, UK
    Chemistry 15:13033-40. 2009
    ..This methodology can be used as part of a rational strategy in the design of inclusion compounds, and also for the anticipation of inclusion behaviour in organic molecules...
  9. doi request reprint Polymorph identification and crystal structure determination by a combined crystal structure prediction and transmission electron microscopy approach
    Mark D Eddleston
    Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK
    Chemistry 19:7874-82. 2013
    ..We demonstrate the application of the methodology to the pharmaceutical compounds paracetamol, scyllo-inositol and theophylline...
  10. doi request reprint Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine
    Aurora J Cruz-Cabeza
    The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK
    Phys Chem Chem Phys 13:12808-16. 2011
    ....
  11. doi request reprint A cocrystal strategy to tune the luminescent properties of stilbene-type organic solid-state materials
    Dongpeng Yan
    Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK
    Angew Chem Int Ed Engl 50:12483-6. 2011
    ..The one- and two-photon luminescence of stilbene-type solid-state materials can be tuned and controlled from blue to yellow color by a supramolecular cocrystal method...
  12. doi request reprint Predicting intrinsic aqueous solubility by a thermodynamic cycle
    David S Palmer
    The Pfizer Institute for Pharmaceutical Materials Science and Unilever Centre for Molecular Science Informatics, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, United Kingdom
    Mol Pharm 5:266-79. 2008
    ..We suggest that it is not necessary to know the polymorphic form prior to prediction. Furthermore, the method developed here may be applicable to other solid-state systems such as salts or cocrystals...
  13. ncbi request reprint Prediction and observation of isostructurality induced by solvent incorporation in multicomponent crystals
    Aurora J Cruz Cabeza
    The Pfizer Institute for Pharmaceutical Materials Science, Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge, UK
    J Am Chem Soc 128:14466-7. 2006
    ..Although the crystal structures of the pure drug molecules are very different, incorporation of acetic acid in their crystal lattices results in isomorphic products...
  14. ncbi request reprint The prediction, morphology, and mechanical properties of the polymorphs of paracetamol
    T Beyer
    Centre for Theoretical and Computational Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, United Kingdom
    J Am Chem Soc 123:5086-94. 2001
    ..Thus, this first consideration of such properties in a crystal-structure prediction study appears to reduce the number of predicted polymorphs while leaving a few candidates for the uncharacterized form...