All Stories

  1. Reducing overprediction of molecular crystal structures via threshold clustering

    Article • Proceedings of the National Academy of Sciences, May 2023, Proceedings of the National Academy of Sciences

    Professor Graeme Day

  2. Combining forces: complementary techniques brought together to determine tricky crystal structures

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, June 2020, International Union of Crystallography

    Professor Graeme Day

  3. Introduction to the special issue on crystal structure prediction

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, August 2016, International Union of Crystallography

    Professor Graeme Day

  4. An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

    Article • Acta Crystallographica Section B Structural Science Crystal Engineering and Materials, July 2016, International Union of Crystallography

    Professor Graeme Day

  5. Polymorph energy differences

    Article • CrystEngComm, January 2015, Royal Society of Chemistry

    Professor Graeme Day

  6. Predicted equilibrium of solid state organic synthesis

    Article • Faraday Discussions, June 2014, Royal Society of Chemistry

    Professor Graeme Day

  7. Controlling the Crystallization of Porous Organic Cages: Molecular Analogs of Isoreticular Frameworks Using Shape-Specific Directing Solvents

    Article • Journal of the American Chemical Society, January 2014, American Chemical Society (ACS)

    Professor Graeme Day, Edward Pyzer-Knapp, Dr Kim E Jelfs

  8. Predicting porous crystals

    Article • Chemical Science, January 2014, Royal Society of Chemistry

    Professor Graeme Day, Edward Pyzer-Knapp, Dr Kim E Jelfs

  9. Predicting molecular conformations in crystal structures

    Article • Chemical Science, January 2014, Royal Society of Chemistry

    Professor Graeme Day

  10. De Novo Determination of the Crystal Structure of a Large Drug Molecule by Crystal Structure Prediction-Based Powder NMR Crystallography

    Article • Journal of the American Chemical Society, November 2013, American Chemical Society (ACS)

    Professor Graeme Day

  11. Cocrystallization by Freeze-Drying: Preparation of Novel Multicomponent Crystal Forms

    Article • Crystal Growth & Design, September 2013, American Chemical Society (ACS)

    Professor Graeme Day, Mark Eddleston

  12. In silico Design of Supramolecules from Their Precursors: Odd–Even Effects in Cage-Forming Reactions

    Article • Journal of the American Chemical Society, June 2013, American Chemical Society (ACS)

    Professor Graeme Day, Edward Pyzer-Knapp, Dr Kim E Jelfs

  13. Determination of the Crystal Structure of a New Polymorph of Theophylline

    Article • Chemistry - A European Journal, April 2013, Wiley

    Professor Graeme Day, Mark Eddleston

  14. Polymorph Identification and Crystal Structure Determination by a Combined Crystal Structure Prediction and Transmission Electron Microscopy Approach

    Article • Chemistry - A European Journal, April 2013, Wiley

    Professor Graeme Day, Mark Eddleston

  15. NMR crystallography by crystal structure prediction

    Article • Physical Chemistry Chemical Physics, January 2013, Royal Society of Chemistry

    Professor Graeme Day

  16. Discovery a predicted caffeine cocrystal

    Article • Chemical Science, January 2013, Royal Society of Chemistry

    Professor Graeme Day, Dr Ivan Halasz, Dr Dejan-Kresimir Bucar

  17. Single-crystal investigation of L-tryptophan with Z′ = 16

    Article • Acta Crystallographica Section B Structural Science, September 2012, International Union of Crystallography

    Professor Graeme Day

  18. The monolayer structure of 1,2-bis(4-pyridyl)ethylene physisorbed on a graphite surface

    Article • Molecular Physics, July 2012, Taylor & Francis

    Professor Graeme Day

  19. Crystal Structure Prediction

    Article • March 2012, Wiley

    Professor Graeme Day

  20. Computational Methods for the Assignment of Vibrational Modes in Crystalline Materials

    Article • January 2012, Springer Science + Business Media

    Professor Graeme Day

  21. Isostructural organic binary-host frameworks with tuneable and diversely decorated inclusion cavities

    Article • CrystEngComm, January 2012, Royal Society of Chemistry

    Professor Graeme Day

  22. Modification of luminescent properties of a coumarin derivative by formation of multi-component crystals

    Article • CrystEngComm, January 2012, Royal Society of Chemistry

    Professor Graeme Day, Dr Dejan-Kresimir Bucar

  23. Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test

    Article • Acta Crystallographica Section B Structural Science, November 2011, International Union of Crystallography

    Professor Graeme Day, Tejender Thakur, Dr Jacco van de Streek

  24. A Cocrystal Strategy to Tune the Luminescent Properties of Stilbene‐Type Organic Solid‐State Materials

    Article • Angewandte Chemie, November 2011, Wiley

    Professor Graeme Day, Dr Gareth O Lloyd

  25. A Cocrystal Strategy to Tune the Luminescent Properties of Stilbene‐Type Organic Solid‐State Materials

    Article • Angewandte Chemie International Edition, November 2011, Wiley

    Professor Graeme Day, Dr Gareth O Lloyd

  26. Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction

    Article • International Journal of Pharmaceutics, October 2011, Elsevier

    Professor Graeme Day

  27. Modular and predictable assembly of porous organic molecular crystals

    Article • Nature, June 2011, Springer Science + Business Media

    Professor Graeme Day, Dr Kim E Jelfs, Dr Ben Slater

  28. Effect of Fluorination on Molecular Conformation in the Solid State: Tuning the Conformation of Cocrystal Formers

    Article • Crystal Growth & Design, February 2011, American Chemical Society (ACS)

    Professor Graeme Day

  29. Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine

    Article • Physical Chemistry Chemical Physics, January 2011, Royal Society of Chemistry

    Professor Graeme Day

  30. Solid-state dynamic combinatorial chemistry: reversibility and thermodynamic product selection in covalent mechanosynthesis

    Article • Chemical Science, January 2011, Royal Society of Chemistry

    Professor Graeme Day

  31. Current approaches to predicting molecular organic crystal structures

    Article • Crystallography Reviews, January 2011, Taylor & Francis

    Professor Graeme Day

  32. Dynamic behaviour in the solid state

    Article • CrystEngComm, January 2011, Royal Society of Chemistry

    Professor Graeme Day

  33. Cover Picture: On–Off Porosity Switching in a Molecular Organic Solid (Angew. Chem. Int. Ed. 3/2011)

    Article • Angewandte Chemie International Edition, December 2010, Wiley

    Professor Graeme Day, Dr Kim E Jelfs

  34. On–Off Porosity Switching in a Molecular Organic Solid

    Article • Angewandte Chemie, November 2010, Wiley

    Professor Graeme Day, Dr Kim E Jelfs

  35. On–Off Porosity Switching in a Molecular Organic Solid

    Article • Angewandte Chemie International Edition, November 2010, Wiley

    Professor Graeme Day, Dr Kim E Jelfs

  36. Interaction of Charge Carriers with Lattice Vibrations in Oligoacene Crystals from Naphthalene to Pentacene

    Article • Journal of the American Chemical Society, September 2010, American Chemical Society (ACS)

    Professor Graeme Day

  37. Experimental and predicted crystal structures of Pigment Red 168 and other dihalogenated anthanthrones

    Article • Acta Crystallographica Section B Structural Science, September 2010, International Union of Crystallography

    Professor Graeme Day

  38. Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy

    Article • Journal of the American Chemical Society, February 2010, American Chemical Society (ACS)

    Professor Graeme Day

  39. Pseudoracemic amino acid complexes: blind predictions for flexible two-component crystals

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Professor Graeme Day

  40. Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Professor Graeme Day

  41. Validation of solvate and cocrystal structure prediction

    Article • Chemical Communications, January 2010, Royal Society of Chemistry

    Professor Graeme Day

  42. A study into the effect of subtle structural details and disorder on the terahertz spectrum of crystalline benzoic acid

    Article • Physical Chemistry Chemical Physics, January 2010, Royal Society of Chemistry

    Professor Graeme Day, Dr Axel Zeitler

  43. Crystal packing predictions of the alpha-amino acids: methods assessment and structural observations

    Article • CrystEngComm, January 2010, Royal Society of Chemistry

    Professor Graeme Day

  44. The delicate balance between gelation and crystallisation: structural and computational investigations

    Article • Soft Matter, January 2010, Royal Society of Chemistry

    Professor Graeme Day

  45. Predicting Inclusion Behaviour and Framework Structures in Organic Crystals

    Article • Chemistry - A European Journal, December 2009, Wiley

    Professor Graeme Day

  46. Improving Mechanical Properties of Crystalline Solids by Cocrystal Formation: New Compressible Forms of Paracetamol

    Article • Advanced Materials, October 2009, Wiley

    Professor Graeme Day

  47. Significant progress in predicting the crystal structures of small organic molecules – a report on the fourth blind test

    Article • Acta Crystallographica Section B Structural Science, March 2009, International Union of Crystallography

    Professor Graeme Day, Tejender Thakur, Dr Jacco van de Streek

  48. Interaction of Charge Carriers with Lattice Vibrations in Organic Molecular Semiconductors: Naphthalene as a Case Study

    Article • The Journal of Physical Chemistry C, February 2009, American Chemical Society (ACS)

    Professor Graeme Day

  49. Testing the Sensitivity of Terahertz Spectroscopy to Changes in Molecular and Supramolecular Structure: A Study of Structurally Similar Cocrystals

    Article • Crystal Growth & Design, February 2009, American Chemical Society (ACS)

    Professor Graeme Day, Dr Axel Zeitler

  50. Molecular Polarization Effects on the Relative Energies of the Real and Putative Crystal Structures of Valine

    Article • Journal of Chemical Theory and Computation, September 2008, American Chemical Society (ACS)

    Professor Graeme Day

  51. Using terahertz time-domain-spectroscopy to follow the kinetics and mechanism of cocrystal formation

    Article • September 2008, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Graeme Day, Dr Axel Zeitler

  52. Modelling the effect of hydrogen positions on the lattice dynamics calculations of terahertz spectra of benzoic acid

    Article • September 2008, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Graeme Day, Dr Axel Zeitler

  53. Probing solids through THz spectroscopy: Differentiation of chiral and racemic forms of isostructural and non-isostructural cocrystals

    Article • September 2008, Institute of Electrical & Electronics Engineers (IEEE)

    Professor Graeme Day, Dr Axel Zeitler

  54. Cocrystal prediction

    Article • Chemistry - A European Journal, August 2008, Wiley

    Professor Graeme Day

  55. Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs

    Article • The Journal of Chemical Physics, June 2008, American Institute of Physics

    Professor Graeme Day

  56. Predicting Intrinsic Aqueous Solubility by a Thermodynamic Cycle

    Article • Molecular Pharmaceutics, February 2008, American Chemical Society (ACS)

    Professor Graeme Day, Dr John Mitchell, Dr David S Palmer

  57. Structure Calculation of an Elastic Hydrogel from Sonication of Rigid Small Molecule Components

    Article • Angewandte Chemie, January 2008, Wiley

    Professor Graeme Day

  58. Structure Calculation of an Elastic Hydrogel from Sonication of Rigid Small Molecule Components

    Article • Angewandte Chemie International Edition, January 2008, Wiley

    Professor Graeme Day, Professor Jonathan W Steed

  59. Structural diversity in imidazolidinone organocatalysts: a synchrotron and computational study

    Article • Acta Crystallographica Section C Crystal Structure Communications, December 2007, International Union of Crystallography

    Professor Graeme Day, Dr Timothy J Prior

  60. Terahertz time-domain spectroscopy and the quantitative monitoring of mechanochemical cocrystal formation

    Article • Nature Materials, February 2007, Springer Science + Business Media

    Professor Graeme Day

  61. Database guided conformation selection in crystal structure prediction of alanine

    Article • CrystEngComm, January 2007, Royal Society of Chemistry

    Professor Graeme Day

  62. Solvent inclusion in form II carbamazepine

    Article • Chemical Communications, January 2007, Royal Society of Chemistry

    Professor Graeme Day

  63. Space group selection for crystal structure prediction of solvates

    Article • CrystEngComm, January 2007, Royal Society of Chemistry

    Professor Graeme Day

  64. Crystal structure prediction of flexible molecules

    Article • Physical Chemistry Chemical Physics, January 2007, Royal Society of Chemistry

    Professor Graeme Day

  65. Importance of Molecular Shape for the Overall Stability of Hydrogen Bond Motifs in the Crystal Structures of Various Carbamazepine-Type Drug Molecules

    Article • Crystal Growth & Design, December 2006, American Chemical Society (ACS)

    Professor Graeme Day

  66. Prediction and Observation of Isostructurality Induced by Solvent Incorporation in Multicomponent Crystals

    Article • Journal of the American Chemical Society, October 2006, American Chemical Society (ACS)

    Professor Graeme Day

  67. Polymorphism of Scyllo-Inositol:  Joining Crystal Structure Prediction with Experiment to Elucidate the Structures of Two Polymorphs

    Article • Crystal Growth & Design, August 2006, American Chemical Society (ACS)

    Professor Graeme Day, Dr Jacco van de Streek

  68. Visual prediction of crystal structures

    Article • Crystal Growth & Design, August 2006, American Chemical Society (ACS)

    Professor Graeme Day

  69. Amide Pyramidalization in Carbamazepine:  A Flexibility Problem in Crystal Structure Prediction?

    Article • Crystal Growth & Design, June 2006, American Chemical Society (ACS)

    Professor Graeme Day

  70. Investigating the latent polymorphism of maleic acid

    Article • Chemical Communications, January 2006, Royal Society of Chemistry

    Professor Graeme Day

  71. Understanding the Influence of Polymorphism on Phonon Spectra:  Lattice Dynamics Calculations and Terahertz Spectroscopy of Carbamazepine

    Article • The Journal of Physical Chemistry B, December 2005, American Chemical Society (ACS)

    Professor Graeme Day

  72. A third blind test of crystal structure prediction

    Article • Acta Crystallographica Section B Structural Science, September 2005, International Union of Crystallography

    Professor Graeme Day

  73. Realizing Predicted Crystal Structures at Extreme Conditions:  The Low-Temperature and High-Pressure Crystal Structures of 2-Chlorophenol and 4-Fluorophenol

    Article • Crystal Growth & Design, February 2005, American Chemical Society (ACS)

    Professor Graeme Day

  74. Beyond the Isotropic Atom Model in Crystal Structure Prediction of Rigid Molecules:  Atomic Multipoles versus Point Charges

    Article • Crystal Growth & Design, January 2005, American Chemical Society (ACS)

    Professor Graeme Day

  75. An Assessment of Lattice Energy Minimization for the Prediction of Molecular Organic Crystal Structures

    Article • Crystal Growth & Design, October 2004, American Chemical Society (ACS)

    Professor Graeme Day

  76. Sensitivity of Morphology Prediction to the Force Field:  Paracetamol as an Example

    Article • Crystal Growth & Design, August 2004, American Chemical Society (ACS)

    Professor Graeme Day

  77. Dynamics in crystals of rigid organic molecules: contrasting the phonon frequencies calculated by molecular dynamics with harmonic lattice dynamics for imidazole and 5-azauracil

    Article • Molecular Physics, May 2004, Taylor & Francis

    Professor Graeme Day

  78. A Nonempirical Anisotropic Atom−Atom Model Potential for Chlorobenzene Crystals

    Article • Journal of the American Chemical Society, December 2003, American Chemical Society (ACS)

    Professor Graeme Day

  79. Atomistic Calculations of Phonon Frequencies and Thermodynamic Quantities for Crystals of Rigid Organic Molecules

    Article • The Journal of Physical Chemistry B, September 2003, American Chemical Society (ACS)

    Professor Graeme Day

  80. A study of the known and hypothetical crystal structures of pyridine: why are there four molecules in the asymmetric unit cell?

    Article • CrystEngComm, January 2002, Royal Society of Chemistry

    Professor Graeme Day

  81. The Prediction, Morphology, and Mechanical Properties of the Polymorphs of Paracetamol

    Article • Journal of the American Chemical Society, May 2001, American Chemical Society (ACS)

    Professor Graeme Day

  82. Properties of Crystalline Organic Molecules

    Article • January 2001, Elsevier

    Professor Graeme Day

  83. Elastic Constant Calculations for Molecular Organic Crystals

    Article • Crystal Growth & Design, November 2000, American Chemical Society (ACS)

    Professor Graeme Day

  84. Electronic Excitations in Homopolyatomic Bismuth Cations: Spectroscopic Measurements in Molten Salts and an ab initio CI-Singles Study

    Article • Chemistry - A European Journal, March 2000, Wiley

    Professor Graeme Day

  85. Synthesis, structure, electrostatic properties and spectroscopy of 3-methyl-4,5,6,7-tetrafluoro-1H-indazole. An experimental and ab initio computational study †

    Article • Journal of the Chemical Society Perkin Transactions 2, January 1998, Royal Society of Chemistry

    Professor Graeme Day

  86. Computational Crystal Structure Prediction: TowardsIn SilicoSolid Form Screening

    Article • Wiley

    Professor Graeme Day