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Items where Division is "Faculty of Natural and Environmental Sciences > Chemistry > Computational Systems Chemistry" and Year is 2003

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Article

Day, Graeme M. and Price, Sarah L. (2003) A nonempirical anisotropic atom?atom model potential for chlorobenzene crystals. Journal of the American Chemical Society, 125, (52), pp. 16434-16443. (doi:10.1021/ja0383625). (PMID:14692787).

Day, Graeme M., Price, Sarah L. and Leslie, Maurice (2003) Atomistic calculations of phonon frequencies and thermodynamic quantities for crystals of rigid organic molecules. The Journal of Physical Chemistry B, 107, (39), pp. 10919-10933. (doi:10.1021/jp035125f).

Lewis, T.C., Tocher, D.A., Day, G.M. and Price, S.L. (2003) A computational and experimental search for polymorphs of parabanic acid – a salutary tale leading to the crystal structure of oxo-ureido-acetic acid methyl ester. CrystEngComm, 5, (2), pp. 3-9. (doi:10.1039/B211784C).

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