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Dr Graeme Day

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Structure prediction and lattice dynamics in molecular crystals

The main focus of our research is on the development and application of computational methods for understanding the structure and properties of molecular crystals, with the aim of guiding experiments towards the design and discovery of novel molecular materials.


Crystal structure prediction: The goal of crystal structure prediction is to be able to predict, from first principles, how a given molecule will arrange itself in a crystal; it is the packing of molecules and the various intermolecular interactions that determine many of a crystal's physical properties, such as colour, stability and compressibility. Therefore, reliable predictive computational methods could be an important tool for the rational design of materials. In our development of methods for crystal structure prediction, we are exploring the balance of many factors - packing energy vs. entropy, conformational energy vs. intermolecular interactions and thermodynamics vs. kinetics - that determine a crystal's structure.

Lattice dynamics and terahertz spectroscopy: As well as predicting how a molecule will crystallise, we are interested in improving our understanding of the lattice dynamics in molecular crystals: the whole-molecule vibrations about their equilibrium positions. One motivation for modelling the dynamics in crystals is to improve our understanding of the relative stabilities and physical properties of crystal forms. Our dynamics simulations are also aimed at characterising features observed in terahertz spectra of molecular crystals (0.1 - 6 THz = 3 - 200 cm-1). Terahertz spectroscopy is a promising tool for the monitoring of polymorphism of organic molecules because it is a direct probe of the intermolecular forces between molecules.

Selected Publications

Modular and Predictable Assembly of Porous Organic Molecular Crystals, Nature, 474, 367-371 (2011)

Powder Crystallography by Combined Crystal Structure Prediction and High-Resolution 1H Solid-State NMR Spectroscopy, Journal of the American Chemical Society, 132, 2564-2566, (2010)

Terahertz time-domain spectroscopy and the quantitative monitoring of mechanochemical cocrystal formation, Nature Materials, 6, 206 (2007)

Understanding the influence of polymorphism on phonon spectra: lattice dynamics calculations and terahertz spectroscopy of carbamazepine, Journal of Physical Chemistry B, 110, 447 (2006)



Modification of luminescent properties of a coumarin derivative by formation of multi-component crystals
D Yan, A Delori, GO Lloyd, B Patel, T Friščić, GM Day, D-K Bučar, W Jones, J Lu, M Wei, DG Evans, X Duan – CrystEngComm (2012) 14, 5121
Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.
DA Bardwell, CS Adjiman, YA Arnautova, E Bartashevich, SX Boerrigter, DE Braun, AJ Cruz-Cabeza, GM Day, RG Della Valle, GR Desiraju, BP van Eijck, JC Facelli, MB Ferraro, D Grillo, M Habgood, DW Hofmann, F Hofmann, KV Jose, PG Karamertzanis, AV Kazantsev, J Kendrick, LN Kuleshova, FJ Leusen, AV Maleev, AJ Misquitta, S Mohamed, RJ Needs, MA Neumann, D Nikylov, AM Orendt, R Pal, CC Pantelides, CJ Pickard, LS Price, SL Price, HA Scheraga, J van de Streek, TS Thakur, S Tiwari, E Venuti, IK Zhitkov – Acta Crystallogr B (2011) 67, 535
A Cocrystal Strategy to Tune the Luminescent Properties of Stilbene-Type Organic Solid-State Materials
D Yan, A Delori, GO Lloyd, T Friščić, GM Day, W Jones, J Lu, M Wei, DG Evans, X Duan – Angew Chem Int Ed Engl (2011) 50, 12483
Dynamic behaviour in the solid state
T Friscic, GM Day – CrystEngComm (2011) 13, 4303
Modular and predictable assembly of porous organic molecular crystals
JT Jones, T Hasell, X Wu, J Bacsa, KE Jelfs, M Schmidtmann, SY Chong, DJ Adams, A Trewin, F Schiffman, F Cora, B Slater, A Steiner, GM Day, AI Cooper – Nature (2011) 474, 367
Structure prediction, disorder and dynamics in a DMSO solvate of carbamazepine.
AJ Cruz-Cabeza, GM Day, W Jones – Physical chemistry chemical physics : PCCP (2011) 13, 12808
Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction.
AV Kazantsev, PG Karamertzanis, CS Adjiman, CC Pantelides, SL Price, PT Galek, GM Day, AJ Cruz-Cabeza – Int J Pharm (2011) 418, 168
Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction
AV Kazantsev, PG Karamertzanis, CS Adjiman, CC Pantelides, SL Price, PTA Galek, GM Day, AJ Cruz-Cabeza – International Journal of Pharmaceutics (2011) 418, 168
Effect of Fluorination on Molecular Conformation in the Solid State: Tuning the Conformation of Cocrystal Formers
T Friscic, DG Reid, GM Day, MJ Duer, W Jones – Crystal Growth & Design (2011) 11, 972
Current approaches to predicting molecular organic crystal structures
GM Day – Crystallography Reviews (2011) 17, 3
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Telephone number

01223 336390

Email address