Lattice Dynamics

Still under construction.

Minimizing polymorphic risk through cooperative computational and experimental exploration

Christopher R. Taylor, Matthew T. Mulvee, Domonkos S. Perenyi, Michael R. Probert, Graeme M. Day, and Jonathan W. Steed

Journal of the American Chemical Society, (2020) accepted for publication

Modelling temperature-dependent properties of polymorphic organic molecular crystals

Jonas Nyman and Graeme M. Day

Physical Chemistry Chemical Physics, 18, 31132-31143 (2016)

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)

Static and lattice vibrational energy differences between polymorphs

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

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.

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)

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

R. Sanchez-Carrera, P. Paramonov, <B>G. M. Day</B>, V. Coropceanu, J.-L. Bredas

Journal of the American Chemical Society, 132, 14437-14446 (2010)

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)

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)

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)

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)

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)

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)

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)

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)

Elastic properties of crystalline organic molecules

G. M. Day, S. L. Price and M. Leslie

Crystal Growth & Design, 1, p.13-27 (2001)

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)