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Publications

The following list are the publications that are related to or due to the development of the DMAREL program, or applications using DMAREL program.

Chapters in books

"Theoretical approaches to the study of non-bonded interactions ", by S. L. Price, in Implications of Molecular and Materials Structure for New Technologies, edited by J. A. K. Howard, F. H. Allen and G. P. Sheilds, 1999, NATO ASI series E vol. 360, Kluwer Academic Publishers, 223-234.

"Developing methods of crystal structure and polymorph prediction", by S. L. Price, in Implications of Molecular and Materials Structure for New technologies, edited by J. A. K. Howard, F. H. Allen, and G. P. Sheilds 1999, NATO ASI series E vol. 360, Kluwer Academic Publishers, 315-320.

"Crystal structure calculations: 2" by A. Gavezzotti and S. L. Price, in Encyclopaedia of Computational Chemistry, Vol. 1, 1999, Wiley, 641-644 .

"Properties of crystalline organic molecules" by G. M. Day and S. L. Price, in Handbook of Elastic Properties of Solids, Liquids and Gases, Edited by Levy, Bass and Stern, vol. III, Elastic Properties of Solids: Biological and Organic Materials, Earth and Marine Sciences, 2001, Academic Press, 3-50.

Refereed articles

"The relaxation of molecular crystal structures using a distributed multipole electrostatic model", by D. J. Willock, S. L. Price, M. Leslie and C. R. A. Catlow, 1995, Journal of Computational Chemistry, 16, 628-647. 20

"Role of electrostatic interactions in determining the crystal structures of polar organic molecules. A distributed multipole study", by D.S. Coombes, S. L. Price, D. J. Willock and M. Leslie, 1996, Journal of Physical Chemistry, 100, 7352-7360.

"Predictions of crystal packings for uracil, 6-azauracil, and allopurinol - the interplay between hydrogen bonding and close packing", by S. L. Price and K. S. Wibley, 1997, Journal of Physical Chemistry A, 101, 2198-2206.

"On the lack of hydrogen bonds in the crystal structure of alloxan", by D. S. Coombes, G. K. Nagi and S. L. Price, 1997, Chemical Physics Letters, 265, 532-537.

"Use of molecular overlap to predict intermolecular repulsion in N..H-O hydrogen bonds" by I. Nobeli, S. L. Price and R. J. Wheatley, 1998, Molecular Physics, 95, 525-537.

"Three polymorphs of 2-amino-5-nitro-pyrimidine: Experimental structures and theoretical predictions" by C. B. Aakeroy, M. Nieuwenhuyzen and S. L. Price, 1998, Journal of the American Chemical Society, 120, 8986-8993.

"Progress and problems in the computer prediction of molecular crystal structures and polymorphism" by S. L. Price and T. Beyer, 1999, Transactions of the American Crystallographic Association 1998, 33, 23-31.

"Aza analogs of nucleic acid bases: Experimental determination and computational prediction of the crystal structure of anhydrous 5-azauracil" by B. S. Potter, R. A. Palmer, R. Withnall, B. Z. Chowdhry and S. L. Price, 1999, Journal of Molecular Structure, 485-486, 349-361.

"A non-empirical intermolecular potential for oxalic acid crystal structures" by I. Nobeli and S. L. Price, 1999, Journal of Physical Chemistry A, 103, 6448-6457.

"A test of crystal structure prediction of small organic molecules" by J. P. M. Lommerse, W. D. S. Motherwell, H. L. Ammon, J. D. Dunitz, A. Gavezzotti, D. W. M. Hofman, F. J. J. Leusen, W. T. M. Mooij, S. L. Price, B. Schweizer, M. U. Schmidt, B. P. van Eijck, P. Verwer and D. E. Williams, 2000, Acta Cryst. B56, 697-714.

"A non-empirical method of determining atom-atom repulsion parameters: Application to the crystal structure prediction of an oxyboryl derivative" by H. H. Y. Tsui and S. L. Price, 1999, CrystEngComm, 7.(Equivalent to 9 pages in an RSC refereed new electronic-only journal).

"Dimer or catemer? Low energy crystal packings for small carboxylic acids" by T. Beyer and S. L. Price, 1999, Journal of Physical Chemistry A, 104, 2647-2655.

"The determination of the crystal structure of anhydrous theophylline by X-ray powder diffraction with a systematic search algorithm, lattice energy calculations and 13C and 15N solid state NMR: A question of polymorphism in a given unit cell" by E. D. L. Smith, R. B. Hammond, M. J. Jones, K. J. Roberts, J. B. O. M. Mitchell, S. L. Price, R. K. Harris, D. C. Apperley, J. C. Cherryman and R. C. Docherty, 2001, Journal of Physical Chemistry B, 105, 5818-5826.

"A systematic non-empirical method of deriving model intermolecular potentials for organic molecules: application to amides" by J. B. O. Mitchell and S. L. Price, 2000, The Journal of Physical Chemistry A, 104,10958-10971.

"Elastic Constant Calculations for Molecular Organic Crystals" by G. M. Day, S. L. Price and M. Leslie, 2001, Crystal Growth and Design, 1 , 13 -27.

"Intermolecular potentials for simulations of liquid imidazolium salts" by C. G. Hanke, S. L. Price and R. M. Lynden-Bell, 2001, Molecular Physics, 99, 801-809.

"The errors in lattice energy minimisation studies: sensitivity to experimental variations in the molecular structure of paracetamol" by T. Beyer and S. L. Price, 2000, CrystEngComm, 33..(Equivalent to 14 pages in an RSC refereed new electronic-only journal).

"The prediction, morphology and mechanical properties of the polymorphs of paracetamol" by T. Beyer, G. M. Day and S. L. Price, 2001, The Journal of the American Chemical Society, 123, 5086-5094.

"Anisotropic repulsion potentials for cyanuric chloride (C3N3Cl3) and their application to modelling the crystal structures of azaaromatic chlorides", by J. B. O. Mitchell, S. L. Price, M. Leslie, D. Buttar and R. J. Roberts, The Journal of Physical Chemistry A, submitted.

"Morphologies of Organic Crystals: Sensitivity of Attachment Energy Predictions to the Model Intermolecular Potential" by M. Brunsteiner and S. L. Price, Crystal Growth and Design, submitted.

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