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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 102, 2004 - Issue 9-10: Special Issue: In Honour of Ruth Lynden-Bell
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Original Articles

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

A. E. Gray Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK
,
G. M. Day † Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UK
,
M. Leslie CCLRC Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, UK
&
S. L. Price * Department of Chemistry, University College London, 20 Gordon Street, London, WC1H 0AJ, UKView further author information
Pages 1067-1083 | Received 15 Jan 2004, Published online: 20 Feb 2007

Citations (30)

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Read on this site (3)

Graeme M. Day. (2011) Current approaches to predicting molecular organic crystal structures. Crystallography Reviews 17:1, pages 3-52.
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S. L. Price. (2008) Computational prediction of organic crystal structures and polymorphism. International Reviews in Physical Chemistry 27:3, pages 541-568.
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S. L. Price, S. Hamad, A. Torrisi, P. G. Karamertzanis, M. Leslie & C. R. A. Catlow. (2006) Applications Of Dl_poly And Dl_multi To Organic Molecular Crystals. Molecular Simulation 32:12-13, pages 985-997.
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Articles from other publishers (27)

David H. BowskillIsaac J. SugdenStefanos KonstantinopoulosClaire S. AdjimanConstantinos C. Pantelides. (2021) Crystal Structure Prediction Methods for Organic Molecules: State of the Art. Annual Review of Chemical and Biomolecular Engineering 12:1, pages 593-623.
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Nicholas F. Francia, Louise S. Price, Jonas Nyman, Sarah L. Price & Matteo Salvalaglio. (2020) Systematic Finite-Temperature Reduction of Crystal Energy Landscapes. Crystal Growth & Design 20:10, pages 6847-6862.
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Tiago Venâncio, Lyege Magalhaes Oliveira, Tomasz Pawlak, Javier Ellena, Nubia Boechat & Steven P. Brown. (2019) The use of variable temperature 13 C solid-state MAS NMR and GIPAW DFT calculations to explore the dynamics of diethylcarbamazine citrate . Magnetic Resonance in Chemistry 57:5, pages 200-210.
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Sarah L. Price. (2018) Control and prediction of the organic solid state: a challenge to theory and experiment . Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 474:2217, pages 20180351.
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Alexander A. Aina, Alston J. Misquitta & Sarah L. Price. (2017) From dimers to the solid-state: Distributed intermolecular force-fields for pyridine. The Journal of Chemical Physics 147:16.
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Hannes K. Buchholz, Rebecca K. HyltonJan Gerit BrandenburgAndreas Seidel-Morgenstern, Heike Lorenz, Matthias Stein & Sarah L. Price. (2017) Thermochemistry of Racemic and Enantiopure Organic Crystals for Predicting Enantiomer Separation. Crystal Growth & Design 17:9, pages 4676-4686.
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Eric C. Dybeck, Nathan S. Abraham, Natalie P. Schieber & Michael R. Shirts. (2017) Capturing Entropic Contributions to Temperature-Mediated Polymorphic Transformations Through Molecular Modeling. Crystal Growth & Design 17:4, pages 1775-1787.
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Gregory J.O. Beran, Yonaton N. Heit & Joshua D. Hartman. 2017. Non-Covalent Interactions in Quantum Chemistry and Physics. Non-Covalent Interactions in Quantum Chemistry and Physics 303 331 .
Yonaton N. Heit & Gregory J. O. Beran. (2016) How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures?. Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 72:4, pages 514-529.
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Gregory J. O. Beran. (2016) Modeling Polymorphic Molecular Crystals with Electronic Structure Theory. Chemical Reviews 116:9, pages 5567-5613.
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Jonas Nyman & Graeme M. Day. (2016) Modelling temperature-dependent properties of polymorphic organic molecular crystals. Physical Chemistry Chemical Physics 18:45, pages 31132-31143.
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Louise S. Price, Jennifer A. McMahon, Sreenivas R. Lingireddy, Suk-Fai Lau, Benjamin A. Diseroad, Sarah L. Price & Susan M. Reutzel-Edens. (2014) A molecular picture of the problems in ensuring structural purity of tazofelone. Journal of Molecular Structure 1078, pages 26-42.
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Matthew Habgood. (2012) Solution and nanoscale structure selection: implications for the crystal energy landscape of tetrolic acid. Physical Chemistry Chemical Physics 14:25, pages 9195.
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Daniele Tomerini & Graeme M. Day. 2013. Terahertz Spectroscopy and Imaging. Terahertz Spectroscopy and Imaging 151 190 .
Matthew Habgood, Sarah L. Price, Gustavo Portalone & Simona Irrera. (2011) Testing a Variety of Electronic-Structure-Based Methods for the Relative Energies of 5-Formyluracil Crystals. Journal of Chemical Theory and Computation 7:9, pages 2685-2688.
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Sarah L. Price, Maurice Leslie, Gareth W. A. Welch, Matthew Habgood, Louise S. Price, Panagiotis G. Karamertzanis & Graeme M. Day. (2010) Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials. Physical Chemistry Chemical Physics 12:30, pages 8478.
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Ruoyu Li, J. Axel Zeitler, Daniele Tomerini, Edward P. J. Parrott, Lynn F. Gladden & Graeme M. Day. (2010) A study into the effect of subtle structural details and disorder on the terahertz spectrum of crystalline benzoic acid. Physical Chemistry Chemical Physics 12:20, pages 5329.
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Nuria Plattner & Markus Meuwly. (2009) Higher order multipole moments for molecular dynamics simulations. Journal of Molecular Modeling 15:6, pages 687-694.
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Sarah (Sally) L. Price. (2008) Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism. Accounts of Chemical Research 42:1, pages 117-126.
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Panagiotis G. Karamertzanis, Graeme M. Day, Gareth W. A. Welch, John Kendrick, Frank J. J. Leusen, Marcus A. Neumann & Sarah L. Price. (2008) Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs. The Journal of Chemical Physics 128:24.
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Panagiotis G. KaramertzanisPaolo RaiteriMichele ParrinelloMaurice LeslieSarah L. Price. (2008) The Thermal Stability of Lattice-Energy Minima of 5-Fluorouracil:  Metadynamics as an Aid to Polymorph Prediction. The Journal of Physical Chemistry B 112:14, pages 4298-4308.
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Sarah L. Price. (2008) From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape. Physical Chemistry Chemical Physics 10:15, pages 1996.
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Veaceslav Coropceanu, Jérôme Cornil, Demetrio A. da Silva Filho, Yoann Olivier, Robert Silbey & Jean-Luc Brédas. (2007) Charge Transport in Organic Semiconductors. Chemical Reviews 107:4, pages 926-952.
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G. M. DayJ. A. ZeitlerW. JonesT. RadesP. F. Taday. (2005) Understanding the Influence of Polymorphism on Phonon Spectra:  Lattice Dynamics Calculations and Terahertz Spectroscopy of Carbamazepine. The Journal of Physical Chemistry B 110:1, pages 447-456.
Crossref
William Smith, Ilian T. Todorov & Maurice Leslie. (2005) The DL_POLY molecular dynamics package. Zeitschrift für Kristallographie - Crystalline Materials 220:5-6, pages 563-566.
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Graeme M. Day, W. D. Sam Motherwell & William Jones. (2005) Beyond the Isotropic Atom Model in Crystal Structure Prediction of Rigid Molecules:  Atomic Multipoles versus Point Charges. Crystal Growth & Design 5:3, pages 1023-1033.
Crossref
Sarah L. Price & Louise S. Price. 2005. Intermolecular Forces and Clusters I. Intermolecular Forces and Clusters I 81 123 .

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