Prof Sally Price- Publications

    2014

    • Braun, D. E., McMahon, J. A., Koztecki, L. H., Price, S. L., Reutzel-Edens, S. M. (2014). Contrasting Polymorphism of Related Small Molecule Drugs Correlated and Guided by the Computed Crystal Energy Landscape. CRYSTAL GROWTH & DESIGN 14(4), 2056-2072 doi:10.1021/cg500185h. Author URL
    • Price, S. L. (2014). CHEMISTRY Lattice energy, nailed? SCIENCE 345(6197), 619-620 doi:10.1126/science.1257250. Author URL
    • Price, S. L. (2014). Predicting crystal structures of organic compounds. CHEMICAL SOCIETY REVIEWS 43(7), 2098-2111 doi:10.1039/c3cs60279f. Author URL

    2013

    • Bhardwaj, R. M., Oswald, I. D. H., Johnston, B. F., Florence, A. J., Price, L. S., Price, S. L., Reutzel-Edens, S. M., Miller, G. J. (2013). Exploring the experimental and computed crystal energy landscape of olanzapine. Crystal Growth and Design 13(4), 1602-1617 doi:10.1021/cg301826s.
    • Braun, D. E., Griesser, U. J., Tocher, D. A., Price, S. L., Bhardwaj, R. M., Florence, A. J., Arlin, J. -. B., Kahlenberg, V. (2013). Absorbing a little water: The structural, thermodynamic, and kinetic relationship between pyrogallol and its tetarto-hydrate. Crystal Growth and Design 13(9), 4071-4083 doi:10.1021/cg4009015.
    • Braun, D. E., Tocher, D. A., Price, S. L., Bhardwaj, R. M., Florence, A. J. (2013). Complex polymorphic system of gallic acid - Five monohydrates, three anhydrates, and over 20 solvates. Crystal Growth and Design 13(1), 19-23 doi:10.1021/cg301506x.
    • Ismail, S. Z., Anderton, C. L., Copley, R. C. B., Price, L. S., Price, S. L. (2013). Evaluating a Crystal Energy Landscape in the Context of Industrial Polymorph Screening. CRYSTAL GROWTH & DESIGN 13(6), 2396-2406 doi:10.1021/cg400090r. Author URL
    • Price, S. L. (2013). Why don't we find more polymorphs? ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 69, 313-328 doi:10.1107/S2052519213018861. Author URL

    2012

    • Braun, D. E., Tocher, D. A., Price, S. L., Griesser, U. J. (2012). The Complexity of Hydration of Phloroglucinol: A Comprehensive Structural and Thermodynamic Characterization. JOURNAL OF PHYSICAL CHEMISTRY B 116(13), 3961-3972 doi:10.1021/jp211948q. Author URL
    • Issa, N., Barnett, S. A., Mohamed, S., Braun, D. E., Copley, R. C. B., Tocher, D. A., Price, S. L. (2012). Screening for cocrystals of succinic acid and 4-aminobenzoic acid. CRYSTENGCOMM 14(7), 2454-2464 doi:10.1039/c2ce06325e. Author URL
    • Spencer, J., Patel, H., Deadman, J. J., Palmer, R. A., Male, L., Coles, S. J., Uzoh, O. G., Price, S. L. (2012). The unexpected but predictable tetrazole packing in flexible 1-benzyl-1H-tetrazole. CRYSTENGCOMM 14(20), 6441-6446 doi:10.1039/c2ce25940k. Author URL
    • Uzoh, O. G., Cruz-Cabeza, A. J., Price, S. L. (2012). Is the Fenamate Group a Polymorphophore? Contrasting the Crystal Energy Landscapes of Fenamic and Tolfenamic Acids. CRYSTAL GROWTH & DESIGN 12(8), 4230-4239 doi:10.1021/cg3007348. Author URL

    2011

    • Arlin, J. B., Price, L. S., Price, S. L., Florence, A. J. (2011). A strategy for producing predicted polymorphs: catemeric carbamazepine form V. CHEM COMMUN 47(25), 7074-7076 doi:10.1039/c1cc11634g.
    • Bardwell, D. A., Adjiman, C. S., Arnautova, Y. A., Bartashevich, E., Boerrigter, S. X. M., Braun, D. E., Cruz-Cabeza, A. J., Day, G. M., Della Valle, R. G., Desiraju, G. R., van Eijck, B. P., Facelli, J. C., Ferraro, M. B., Grillo, D., Habgood, M., Hofmann, D. W. M., Hofmann, F., Jose, K. V. J., Karamertzanis, P. G., Kazantsev, A. V., Kendrick, J., Kuleshova, L. N., Leusen, F. J. J., Maleev, A. V., Misquitta, A. J., Mohamed, S., Needs, R. J., Neumann, M. A., Nikylov, D., Orendt, A. M., Pal, R., Pantelides, C. C., Pickard, C. J., Price, L. S., Price, S. L., Scheraga, H. A., van de Streek, J., Thakur, T. S., Tiwari, S., Venuti, E., Zhitkov, I. K. (2011). Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE 67, 535-551 doi:10.1107/S0108768111042868. Author URL
    • Braun, D. E., Ardid-Candel, M., D'Oria, E., Karamertzanis, P. G., Arlin, J. -. B., Florence, A. J., Jones, A. G., Price, S. L. (2011). Racemic naproxen: A multidisciplinary structural and thermodynamic comparison with the enantiopure form. CRYSTAL GROWTH & DESIGN 11(12), 5659-5669 doi:10.1021/cg201203u. Author URL
    • Braun, D. E., Karamertzanis, P. G., Arlin, J. B., Florence, A. J., Kahlenberg, V., Tocher, D. A., Griesser, U. J., Price, S. L. (2011). Solid-State Forms of beta-Resorcylic Acid: How Exhaustive Should a Polymorph Screen Be? CRYST GROWTH DES 11(1), 210-220 doi:10.1021/cg101162a.
    • Braun, D. E., Karamertzanis, P. G., Price, S. L. (2011). Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids. CHEM COMMUN 47(19), 5443-5445 doi:10.1039/c1cc10762c.
    • Habgood, M., Grau-Crespo, R., Price, S. L. (2011). Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble model. PHYS CHEM CHEM PHYS 13(20), 9590-9600 doi:10.1039/c1cp20249a.
    • Habgood, M., Price, S. L., Portalone, G., Irrera, S. (2011). Testing a Variety of Electronic-Structure-Based Methods for the Relative Energies of 5-Formyluracil Crystals. J CHEM THEORY COMPUT 7(9), 2685-2688 doi:10.1021/ct200354t.
    • Johnston, A., Bardin, J., Johnston, B. F., Fernandes, P., Kennedy, A. R., Price, S. L., Florence, A. J. (2011). Experimental and Predicted Crystal Energy Landscapes of Chlorothiazide. CRYST GROWTH DES 11(2), 405-413 doi:10.1021/cg1010049.
    • Kazantsev, A. V., Karamertzanis, P. G., Adjiman, C. S., Pantelides, C. C., Price, S. L., Galek, P. T. A., Day, G. M., Cruz-Cabeza, A. J. (2011). Successful prediction of a model pharmaceutical in the fifth blind test of crystal structure prediction. INT J PHARMACEUT 418(2), 168-178 doi:10.1016/j.ijpharm.2011.03.058.
    • Mohamed, S., Tocher, D. A., Price, S. L. (2011). Computational prediction of salt and cocrystal structures-Does a proton position matter? INT J PHARMACEUT 418(2), 187-198 doi:10.1016/j.ijpharm.2011.03.063.

    2010

    • Antoniadis, C. D., D'Oria, E., Karamertzanis, P. G., Tocher, D. A., Florence, A. J., Price, S. L., Jones, A. G. (2010). A Computationally Inspired Investigation of the Solid Forms of (R)-1-Phenylethylammonium-(S)-2-phenylbutyrate. CHIRALITY 22(4), 447-455 doi:10.1002/chir.20761.
    • Arlin, J. B., Johnston, A., Miller, G. J., Kennedy, A. R., Price, S. L., Florence, A. J. (2010). A predicted dimer-based polymorph of 10,11-dihydrocarbamazepine (Form IV). CRYSTENGCOMM 12(1), 64-66 doi:10.1039/b914365c.
    • D'Oria, E., Karamertzanis, P. G., Price, S. L. (2010). Spontaneous Resolution of Enantiomers by Crystallization: Insights from Computed Crystal Energy Landscapes. CRYST GROWTH DES 10(4), 1749-1756 doi:10.1021/cg9014306.
    • Habgood, M., Deij, M. A., Mazurek, J., Price, S. L., ter Horst, J. H. (2010). Carbamazepine Co-crystallization with Pyridine Carboxamides: Rationalization by Complementary Phase Diagrams and Crystal Energy Landscapes. CRYST GROWTH DES 10(2), 903-912 doi:10.1021/cg901230b.
    • Habgood, M., Price, S. L. (2010). Isomers, Conformers, and Cocrystal Stoichiometry: Insights from the Crystal Energy Landscapes of Caffeine with the Hydroxybenzoic Acids. CRYST GROWTH DES 10(7), 3263-3272 doi:10.1021/cg100405s.
    • Price, S. L., Leslie, M., Welch, G. W. A., Habgood, M., Price, L. S., Karamertzanis, P. G., Day, G. M. (2010). Modelling organic crystal structures using distributed multipole and polarizability-based model intermolecular potentials. PHYS CHEM CHEM PHYS 12(30), 8478-8490 doi:10.1039/c004164e.

    2009

    • Day, G. M., Cooper, T. G., Cruz-Cabeza, A. J., Hejczyk, K. E., Ammon, H. L., Boerrigter, S. X. M., Tan, J. S., Della Valle, R. G., Venuti, E., Jose, J., Gadre, S. R., Desiraju, G. R., Thakur, T. S., van Eijck, B. P., Facelli, J. C., Bazterra, V. E., Ferraro, M. B., Hofmann, D. W. M., Neumann, M. A., Leusen, F. J. J., Kendrick, J., Price, S. L., Misquitta, A. J., Karamertzanis, P. G., Welch, G. W. A., Scheraga, H. A., Arnautova, Y. A., Schmidt, M. U., van de Streek, J., Wolf, A. K., Schweizer, B. (2009). Significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test. ACTA CRYSTALLOGR B 65, 107-125 doi:10.1107/S0108768109004066.
    • Issa, N., Karamertzanis, P. G., Welch, G. W. A., Price, S. L. (2009). Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? I. Comparison of Lattice Energies. CRYST GROWTH DES 9(1), 442-453 doi:10.1021/cg800685z.
    • Karamertzanis, P. G., Kazantsev, A. V., Issa, N., Welch, G. W. A., Adjiman, C. S., Pantelides, C. C., Price, S. L. (2009). Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? 2. Crystal Structure Prediction. J CHEM THEORY COMPUT 5(5), 1432-1448 doi:10.1021/ct8004326.
    • Mohamed, S., Tocher, D. A., Vickers, M., Karamertzanis, P. G., Price, S. L. (2009). Salt or Cocrystal? A New Series of Crystal Structures Formed from Simple Pyridines and Carboxylic Acids. CRYST GROWTH DES 9(6), 2881-2889 doi:10.1021/cg9001994.
    • Price, S. L. (2009). Computed Crystal Energy Landscapes for Understanding and Predicting Organic Crystal Structures and Polymorphism. ACCOUNTS CHEM RES 42(1), 117-126 doi:10.1021/ar800147t.

    2008

    • Barnett, S. A., Hulme, A. T., Issa, N., Lewis, T. C., Price, L. S., Tocher, D. A., Price, S. L. (2008). The observed and energetically feasible crystal structures of 5-substituted uracils. NEW J CHEM 32(10), 1761-1775 doi:10.1039/b806763e.
    • Barnett, S. A., Johnston, A., Florence, A. J., Price, S. L., Tocher, D. A. (2008). A systematic experimental and theoretical study of the crystalline state of six chloronitrobenzenes. CRYST GROWTH DES 8(1), 24-36 doi:10.1021/cg070131c.
    • Braun, D. E., Gelbrich, T., Jetti, R. K. R., Kahlenberg, V., Price, S. L., Griesser, U. J. (2008). Colored polymorphs: Thermochemical and structural features of N-picryl-p-toluidine polymorphs and solvates. CRYST GROWTH DES 8(6), 1977-1989 doi:10.1021/cg8000224.
    • Copley, R. C. B., Barnett, S. A., Karamertzanis, P. G., Harris, K. D. M., Kariuki, B. M., Xu, M. C., Nickels, E. A., Lancaster, R. W., Price, S. L. (2008). Predictable disorder versus polymorphism in the rationalization of structural diversity: A multidisciplinary study of eniluracil. CRYST GROWTH DES 8(9), 3474-3481 doi:10.1021/cg800517h.
    • Karamertzanis, P. G., Day, G. M., Welch, G. W. A., Kendrick, J., Leusen, F. J. J., Neumann, M. A., Price, S. L. (2008). Modeling the interplay of inter- and intramolecular hydrogen bonding in conformational polymorphs. J CHEM PHYS 128(24), 244708 doi:10.1063/1.2937446.
    • Karamertzanis, P. G., Raiteri, P., Parrinello, M., Leslie, M., Price, S. L. (2008). The thermal stability of lattice-energy minima of 5-fluorouracil: Metadynamics as an aid to polymorph prediction. J PHYS CHEM B 112(14), 4298-4308 doi:10.1021/jp709764e.
    • Misquitta, A. J., Stone, A. J., Price, S. L. (2008). Accurate induction energies for small organic molecules. 2. Development and testing of distributed polarizability models against SAPT(DFT) energies. J CHEM THEORY COMPUT 4(1), 19-32 doi:10.1021/ct700105f.
    • Misquitta, A. J., Welch, G. W. A., Stone, A. J., Price, S. L. (2008). A first principles prediction of the crystal structure of C6Br2ClFH2. CHEM PHYS LETT 456(1-3), 105-109 doi:10.1016/j.cplett.2008.02.113.
    • Mohamed, S., Barnett, S. A., Tocher, D. A., Price, S. L., Shankland, K., Leech, C. K. (2008). Discovery of three polymorphs of 7-fluoroisatin reveals challenges in using computational crystal structure prediction as a complement to experimental screening. CRYSTENGCOMM 10(4), 399-404 doi:10.1039/b714566g.
    • Polito, M., D'Oria, E., Maini, L., Karamertzanis, P. G., Grepioni, F., Braga, D., Price, S. L. (2008). The crystal structures of chloro and methyl ortho-benzoic acids and their co-crystal: rationalizing similarities and differences. CRYSTENGCOMM 10(12), 1848-1854 doi:10.1039/b811438b.
    • Price, S. L. (2008). Computational prediction of organic crystal structures and polymorphism. INT REV PHYS CHEM 27(3), 541-568 doi:10.1080/01441-350802102387.
    • Price, S. L. (2008). From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape. PHYS CHEM CHEM PHYS 10(15), 1996-2009 doi:10.1039/b719351c.
    • Price, S. L. (2008). On the calculation and interpretation of crystal energy landscapes. ENGINEERING OF CRYSTALLINE MATERIALS PROPERTIES. ( pp.333-349). SPRINGER.
    • Torrisi, A., Leech, C. K., Shankland, K., David, W. I. F., Ibberson, R. M., Benet-Buchholz, J., Boese, R., Leslie, M., Catlow, C. R. A., Price, S. L. (2008). Solid phases of cyclopentane: Combined experimental and simulation study. J PHYS CHEM B 112(12), 3746-3758 doi:10.1021/jp710017y.
    • Welch, G. W. A., Karamertzanis, P. G., Misquitta, A. J., Stone, A. J., Price, S. L. (2008). Is the induction energy important for modeling organic crystals? J CHEM THEORY COMPUT 4(3), 522-532 doi:10.1021/ct700270d.

    2007

    • Hulme, A. T., Johnston, A., Florence, A. J., Fernandes, P., Shankland, K., Bedford, C. T., Welch, G. W. A., Sadiq, G., Haynes, D. A., Motherwell, W. D. S., Tocher, D. A., Price, S. L. (2007). Search for a predicted hydrogen bonding motif - A multidisciplinary investigation into the polymorphism of 3-azabicyclo[3.3.1]nonane-2,4-dione. Journal of the American Chemical Society 129, 3649-3657 doi:10.1021/ja0687466.
    • Hulme, A. T., Price, S. L. (2007). Toward the prediction of organic hydrate crystal structures. J CHEM THEORY COMPUT 3(4), 1597-1608 doi:10.1021/ct700045r.
    • Johnston, A., Florence, A. J., Shankland, N., Kennedy, A. R., Shankland, K., Price, S. L. (2007). Crystallization and crystal energy landscape of hydrochlorothiazide. CRYST GROWTH DES 7(4), 705-712 doi:10.1021/cg0606242.
    • Karamertzanis, P. G., Anandamanoharan, P. R., Fernandes, P., Cains, P. W., Vickers, M., Tocher, D. A., Florence, A. J., Price, S. L. (2007). Toward the computational design of diastereomeric resolving agents: An experimental and computational study of 1-phenylethylammonium-2-phenylacetate derivatives. J PHYS CHEM B 111(19), 5326-5336 doi:10.1021/jp068530q.
    • Lancaster, R. W., Karamertzanis, P. G., Hulme, A. T., Tocher, D. A., Lewis, T. C., Price, S. L. (2007). The polymorphism of progesterone: Stabilization of a 'disappearing' polymorph by co-crystallization. J PHARM SCI-US 96(12), 3419-3431 doi:10.1002/jps.20983.
    • Winkel, K., Hage, W., Loerting, T., Price, S. L., Mayer, E. (2007). Carbonic acid: From polyamorphism to polymorphism. J AM CHEM SOC 129(45), 13863-13871 doi:10.1021/ja1073594f.

    2006

    • Florence, A. J., Johnston, A., Price, S. L., Nowell, H., Kennedy, A. R., Shankland, N. J. (2006). An automated parallel crystallisation search for predicted crystal structures and packing motifs of carbamazepine. Journal of Pharmaceutical Sciences 95(9), 1918-1930 doi:10.1002/jps.20647.
    • Hamad, S., Moon, C., Richard, C. R. A., Hulme, A. T., Price, S. L. (2006). Kinetic insights into the role of the solvent in the polymorphism of 5-fluorouracil from molecular dynamics simulations. The Journal of Physical Chemistry B 110(7), 3323-3329 doi:10.1021/jp055982e.
    • Karamertzanis, P. G., Price, S. L. (2006). Energy minimization of crystal structures containing flexible molecules. Journal of Theory and Computation 2, 1184-1199
    • Lancaster, R. W., Karamertzanis, P. G., Hulme, A. T., Tocher, D. A., Covey, D. F. A. P., S, L. (2006). Racemic progesterone: predicted in silico and produced in the solid state. Chemical Communications (47), 4921-4923 doi:10.1039/b611599c. Author URL
    • Nowell, H., Frampton, C. S., Waite, J., Price, S. L. (2006). Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole. ACTA CRYSTALLOGR B 62, 642-650 doi:10.1107/S0108768106012584.
    • Price, S. L., Hamad, S., Torrisi, A., Karamertzanis, P. G., Leslie, M., Catlow, C. R. A. (2006). Applications of DL_POLY and DL_MULTI to organic molecular crystals. MOL SIMULAT 32(12-13), 985-997 doi:10.1080/08927020600880810.
    • Roberts, L., Blanshard, L. J., van Dam, K. K., Price, S. L., Price, L. S., Brown, I. (2006). Providing an Effective Data Infrastructure for the Simulation of Complex Materials. Fifth All Hands e-Science Meeting. ( pp.101-105). Nottingham National eScience Centre. Author URL
    • van Mourik, T., Karamertzanis, P., Price, S. L. (2006). Molecular conformations and relative stabilities can be as demanding of the electronic structure method as intermolecular calculations. The Journal of Physical Chemistry A 110(1), 8-12

    2005

    • Brunsteiner, M., Jones, A. G., Pratola, F., Price, S. L., Simons, S. J. R. (2005). Toward a molecular understanding of crystal agglomeration. Crystal Growth and Design 5(1), 3-16 doi:10.1021/cg049837m. Author URL
    • Coombes, D. S., Catlow, C. R. A., Gale, J. D., Rohl, A. L., Price, S. L. (2005). Calculation of attachment energies and relative volume growth rates as an aid to polymorph prediction. Crystal Growth and Design 5(3), 879-885
    • Copley, R. C. B., Deprez, L. S., Lewis, T. C., Price, S. L. (2005). Computational prediction and X-ray determination of the crystal structures of 3-oxauracil and 5-hydroxyuracil - an informal blind test. CrystEngComm 7(69), 421-428
    • Day, G. M., Motherwell, W. D. S., Ammon, H. L., Boerrigter, S. X. M., Della Valle, R. G., Venuti, E., Dzyabchenko, A., Dunitz, J. D., Schweizer, B., van Eijck, B. P., Erk, P., Facelli, V. E. B., M B Ferraro, D. W. M. H., J C, L., F J J, L., C, P., C C, K., P G, P., S L, L., T C, N., H, T., A, S., H A, A., Y A, S., M U, V., P, (2005). A third blind test of crystal structure prediction. Acta Crystallographica Section B 61(5), 511-527
    • Emmerich, W., Butchart, B., Chen, L., Wassermann, B., Price, S. L. (2005). Grid Service Orchestration using the Business Process Execution Language (BPEL). UCL-CS Research Note RN/05/07. Author URL
    • Hulme, A. T., Price, S. L., Tocher, D. A. (2005). A new polymorph of 5-fluorouracil found following computational crystal structure predictions. Journal of the American Chemical Society 127, 1116-1117 doi:10.1021/ja044336a.
    • Karamertzanis, P. G., Price, S. L. (2005). Challenges of crystal structure prediction of diastereomeric salt pairs. The Journal of Physical Chemistry B 109, 17134-17150 doi:10.1021/jp052465n.
    • Lewis, T. C., Tocher, D. A., Price, S. L. (2005). Investigating unused hydrogen bond acceptors using known and hypothetical crystal polymorphism. Crystal Growth and Design 5(3), 983-993 doi:10.1021/cg049661o.
    • Nowell, H., Price, S. L. (2005). Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam. Acta Crystallographica Section B 61(5), 558-568
    • Price, S. L. (2005). Towards the Computational Prediction of Polymorphism. Innovations in Pharmaceutical Technology (December), 91-94
    • Price, S. L., Price, L. S. (2005). Modelling Intermolecular Forces for Organic Crystal Structure Prediction. In Wales, D. J. (Ed.). Intermolecular Forces and Clusters I ( pp.81-123). Berlin, Heidelberg, Germany Springer-Verlag.
    • Rafilovich, M., Bernstein, J., Harris, R. K., Apperley, D. C., Karamertzanis, P. G., Price, S. L. (2005). Groth's original concomitant polymorphs revisited. CRYST GROWTH DES 5(6), 2197-2209 doi:10.1021/cg050151j.

    2004

    • Brunsteiner, M., Price, S. L. (2004). Surface structure of a complex inorganic crystal in aqueous solution from classical molecular simulation. J PHYS CHEM B 108, 12537-12546
    • Gavezzotti, A., Price, S. L. (2004). Organic Crystal Structure Analysis and Prediction. Encyclopaedia of Computational Chemistry (online)
    • Gray, A. E., Day, G. M., Leslie, M., Price, S. L. (2004). Dynamics in crystals of rigid organic molecules: contrasting the phonon frequencies calculated by molecular dynamics with harmonic lattice dynamics for finidazole and 5-azauracil. Molecular Physics 102(9-10), 1067-1083
    • Lewis, T. C., Tocher, D. A., Price, S. L. (2004). An experimental and theoretical search for polymorphs of barbituric acid: The challenges of even limited conformational flexibility. Crystal Growth and Design 4(5), 979-987
    • Nowell, H., Butchart, B., Coombes, D. S., Price, S. L., Emmerich, W., Catlow, C. R. A. (2004). Increasing the scope for polymorph prediction usinge-Science. In Proceedings of the 2004 UK E-Science All Hands Meeting, Nottingham, UK ( pp.968-971). UK Engineering and Physical Science Research Council.
    • Ouvrard, C., Price, S. L. (2004). Toward crystal structure prediction for conformationally flexible molecules: The headaches illustrated by aspirin. CRYST GROWTH & DESIGN 4(6), 1119-1127
    • Price, S. L. (2004). Crystal Structure Prediction. In Encyclopaedia of Supramolecular Chemistry ( pp.371-379). Marcel Dekker Inc.
    • Price, S. L. (2004). Quantifying intermolecular interactions and their use in computational crystal structure prediction. CRYSTENGCOMM 6, 344-353 doi:10.1039/b406598k.
    • Price, S. L. (2004). The computational prediction of pharmaceutical crystal structures and polymorphism. Advanced Drug Delivery Reviews 56, 301-319
    • Price, S. L., Patel, B., Prinhanani-Jethani, P., Torrisi, A. (2004). Crystal Structure Prediction and Polymorphism - Some Mutual Insights. In Beatty, A. M. (Ed.). Transactions of the American Crystallography Association 39 ( ). Buffalo, NY American Crystallographic Association, Inc..
    • Simons, S. J. R., Pratola, F., Jones, A. G., Brunsteiner, M., Price, S. L. (2004). Towards a fundamental understanding of the mechanics of crystal agglomeration: A microscopic and molecular approach. Particle and Particulate Systems Characterisation 21, 276-283
    • Tremayne, M., Grice, L., Pyatt, J. C., Seaton, C. C., Kariuki, B. M., Tsui, H. H., Price, S. L., Cherryman, J. C. (2004). Characterization of complicated new polymorphs of chlorothalonil by X-ray diffraction and computer crystal structure prediction. J AM CHEM SOC , 7071-

    2003

    • Day, G. M., Price, S. L. (2003). A nonempirical anisotropic atom-atom model potential for chlorobenzene crystals. Journal of the American Chemical Society 125, 16434-16443
    • Day, G. M., Price, S. L., Leslie, M. (2003). Atomistic calculations of phonon frequencies and thermodynamic quantities for crystals of rigid organic molecules. Journal of Physical Chemistry 107, 10919-10933
    • Graton, J., van Mourik, T., Price, S. L. (2003). Interference between the hydrogen bonds to the two rings of nicotine. Journal of the American Chemical Society 125, 5988-5997
    • Lewis, T. C., Tocher, D. A., Day, G. M., 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), 3-9
    • Pratola, F., Simons, S. J. R., Jones, A. G., Brunsteiner, M., Price, S. L. (2003). Towards a Fundamental Understanding of the Mechanic of Crystal Agglomeration: A Microscopic and Molecular Approach. 4th International Conference on Conveying and Handling of Particulate Solids.. Budapest, Hungary Paper 099.

    2002

    • Anghel, A. T., Day, G. M., Price, S. L. (2002). A study of the known and hypothetical crystal structures of pyridine: why are there four molecules in the asymmetric unit cell? CrystEngComm 4(62), 348-355
    • Braga, D., Desiraju, G. R., Miller, J. S., Orpen, A. G., Price, S. L. (2002). Innovation in crystal engineering. CrystEngComm 4(83), 500-509
    • Day, G. M., Price, S. L. (2002). Can vibrational, mechanical, and morphological calculations aid in polymorph prediction? Abstracts of Papers of the American Chemical Society 223, 113-IEC
    • Day, G. M., Price, S. L. (2002). Can vibrational, mechanical, and morphological. Calculations aid in polymorph prediction? ABSTR PAP AM CHEM S 223, U645-U645
    • Motherwell, W. D. S., Ammon, H. L., Dunitz, J. D., Dzyabchenko, A., Erk, P., Gavezzotti, A., Hofmann, D. W. M., Leusen, F. J. J., Lommerse, J. P. M., Mooij, W. T. M., Price, S. L., Scheraga, H., Schweizer, B., Schmidt, M. U., van Eijck, B. P., Verwer, P., Williams, D. E. (2002). Crystal structure prediction of small organic molecules: a second blind test. Acta Crystallographica Section B B58(4), 647-661

    2001

    • Beyer, T., Day, G. M., Price, S. L. (2001). The prediction, morphology, and mechanical properties of the polymorphs of paracetamol. Journal of the American Chemical Society 123(21), 5086-5094 doi:10.1021/ja0102787.
    • Beyer, T., Lewis, T., Price, S. L. (2001). Which organic crystal structures are predictable by lattice energy minimisation? CrystEngComm 3, 178-212
    • Brunsteiner, M., Price, S. L. (2001). Morphologies of organic crystals: Sensitivity of attachment energy predictions to the model intermolecular potential. Crystal Growth and Design 1(6), 447-453
    • Day, G. M., Price, S. L. (2001). Properties of Crystalline Organic Molecules. In Levy, B., Stern, (Eds.). Handbook of Elastic Properties of Solids, Liquids, and Gases Volume III: Elastic Properties of Solids: Biological and Organic Materials, Earth and Marine Sciences ( pp.3-50).
    • Day, G. M., Price, S. L., Leslie, M. (2001). Elastic constant calculations for molecular organic crystals. Crystal Growth and Design 1(1), 13-27
    • Hanke, C. G., Price, S. L., Lynden-Bell, R. M. (2001). Intermolecular potentials for simulations of liquid imidazolium salts. Molecular Physics 99(10), 801-809
    • Mitchell, J. B. O., Price, S. L., Leslie, M., Buttar, D., Roberts, R. J. (2001). Anisotropic repulsion potentials for cyanuric chloride (C3N3Cl3) and their application to modeling the crystal structures of azaaromatic chlorides. J PHYS CHEM B 105(43), 25A-25A
    • Mitchell, J. B. O., Price, S. L., Leslie, M., Buttar, D., Roberts, R. J. (2001). Anisotropic repulsion potentials for cyanuric chloride (C3N3Cl3) and their application to modeling the crystal structures of azaaromatic chlorides. The Journal of Physical Chemistry A 105, 9961-9971
    • Smith, E. D. L., Hammond, R. B., Jones, M. J., Roberts, K. J., Mitchell, J. B. O., Price, S. L., Harris, R. K., Apperley, D. C., Cherryman, J. C., Docherty, R. (2001). The determination of the crystal structure of anhydrous theophylline by X-ray powder diffraction with a systematic search algorithm, lattice energy calculations, and C-13 and N-15 solid-state NMR: A question of polymorphism in a given unit cell. The Journal of Physical Chemistry B 105, 5818-5826
    • van Mourik, T., Price, S. L., Clary, D. C. (2001). Diffusion Monte Carlo simulations on uracil-water using an anisotropic atom-atom potential model. Faraday Discussions 118, 95-108

    2000

    • Beyer, T., Price, S. L. (2000). Dimer or catemer? Low-energy crystal packings for small carboxylic acids. The Journal of Physical Chemistry B 104(12), 2647-2655
    • Beyer, T., Price, S. L. (2000). The errors in lattice energy minimisation studies: sensitivity to experimental variations in the molecular structure of paracetamol. CRYSTENGCOMM (34) doi:10.1039/b006604o. Author URL
    • Engkvist, O., Price, S. L., Stone, A. J. (2000). Developments in computational studies of crystallization and morphology applied to urea. Physical Chemistry Chemical Physics 2(13), 3017-3027
    • Lommerse, J. P. M., Motherwell, W. D. S., Ammon, H. L., Dunitz, J. D., Gavezzotti, A., Hofmann, D. W. M., Leusen, F. J. J., Mooij, W. T. M., Price, S. L., Schweizer, B., Schmidt, M. U., van Eijck, B. P., Verwer, P., Williams, D. E. (2000). A test of crystal structure prediction of small organic molecules. Acta Crystallographica Section B 56, 697-714
    • Mitchell, J. B. O., Price, S. L. (2000). A systematic nonempirical method of deriving model intermolecular potentials for organic molecules: Application to amides. The Journal of Physical Chemistry A 104(46), 10958-10971
    • Price, S. L. (2000). Toward more accurate model intermolecular potentials for organic molecules. Reviews in Computational Chemistry, Vol 14 14, 225-289
    • van Mourik, T., Benoit, D. M., Price, S. L., Clary, D. C. (2000). Ab initio and diffusion Monte Carlo study of uracil-water, thymine-water, cytosine-water, and cytosine-(water)(2). Physical Chemistry Chemical Physics 2(6), 1281-1290
    • van Mourik, T., Price, S. L., Clary, D. C. (2000). Ab initio calculations on indole-water, 1-methylindole-water and indole-(water)(2). Chemical Physics Letters 331(2-4), 253-261

    1999

    • Medhi, C., Mitchell, J. B. O., Price, S. L., Tabor, A. B. (1999). Electrostatic factors in DNA intercalation. BIOPOLYMERS 52(2), 84-93
    • Nobeli, I., Price, S. L. (1999). A Non-Empirical Intermolecular Potential for Oxalic Acid Crystal Structures. The Journal of Physical Chemistry A 103, 6448-6457
    • Potter, B. S., Palmer, R. A., Withnall, R., Chowdhry, B. Z., Price, S. L. (1999). Aza analogues of nucleic acid bases: experimental determination and computational prediction of the crystal structure of anhydrous 5-azauracil. Journal of Molecular Structure 485-48, 349-361
    • Price, S. L. (1999). Developing methods of crystal structure and polymorph prediction. NATO Science Series E: Applied Sciences. ( Vol. 360 pp.315-320). Dordrecht Kluwer.
    • Price, S. L. (1999). Theoretical approaches to the study of non-bonded interactions. NATO Science Series E: Applied Sciences. ( Vol. 360 pp.223-234). Dordrecht Kluwer.
    • Price, S. L., Beyer, T. (1999). Progress and problems in the computer prediction of molecular crystal structures and polymorphism. Transactions of the American Crystallographic Association 1998 33, 23-31
    • Tsui, H. H. Y., Price, S. L. (1999). A non-empirical method of determining atom-atom repulsion parameters: application to the crystal structure prediction of an oxyboryl derivative. CRYSTENGCOMM (7) doi:10.1039/A907564J. Author URL

    1998

    • Aaker y, C. B., Nieuwenhuyzen, M., Price, S. L. (1998). Three Polymorphs of 2-Amino-5-nitropyrimidine:  Experimental Structures and Theoretical Predictions. Journal of the American Chemical Society 120, 8986-8993
    • Mooij, W. T. M., van Eijck, B. P., Price, S. L., Verwer, P., Kroon, J. (1998). Crystal structure predictions for acetic acid. Journal of Computational Chemistry 19, 459-474
    • Nobeli, I., Price, S. L., Wheatley, R. J. (1998). Use of molecular overlap to predict intermolecular repulsion in N center dot center dot center dot H-O hydrogen bonds. MOL PHYS 95(3), 525-537
    • Nobeli, I., Price, S. L., Wheatley, R. J. (1998). Use of molecular overlap to predict intermolecular repulsion in N———H-O hydrogen bonds [Approximate title]. Molecular Physics 95(3), 525-537

    1997

    • Apaya, R. P., Bondi, M., Price, S. L. (1997). The orientation of N-HúúúO=C and N-HúúúN hydrogen bonds in biological systems: how good is a point charge as a model for a hydrogen bonding atom? J COMPUT -AIDED MOL DESIGN 11, 479-490
    • Coombes, D. S., Nagi, G. K., Price, S. L. (1997). On the lack of hydrogen bonds in the crystal structure of alloxan. CHEM PHYS LETTERS 265, 532-537
    • Frau, J., Price, S. L. (1997). Possible binding orientations of á-lactams within Staphylococcus aureus PC1 á-lactamase suggest factors involved in á-lactamase resistance. THEOR CHIM ACTA 95, 151-163
    • Lommerse, J. P. M., Price, S. L., Taylor, R. (1997). Hydrogen bonding of carbonyl, ether, and ester oxygen atoms with alkanol hydroxyl groups. J COMPUT CHEM 18, 757-774
    • Nobeli, I., Price, S. L., Lommerse, J. P. M., Taylor, R. (1997). Hydrogen bonding properties of oxygen and nitrogen acceptors in aromatic heterocycles. J COMPUT CHEM 18, 2060-2074
    • Nobeli, I., Yeoh, S. L., Price, S. L., Taylor, R. (1997). On the hydrogen bonding abilities of phenols and anisoles. CHEM PHYS LETTERS 280, 196-202
    • Price, S. L. (1997). Electrostatic forces in molecular interactions. In Scheiner, S. (Ed.). Molecular Interactions: from van der Waals to strongly bound complexes ( pp.297-333). Chichester Wiley.
    • Price, S. L. (1997). Intermolecular forces - from the molecular charge distribution to the molecular packing. In Gavezzotti, A. (Ed.). Theoretical Aspects and Computer Modeling of the Molecular Solid State ( pp.31-60). Chichester Wiley.
    • Price, S. L. (1997). Molecular crystals. In CATLOW, C. R. A. (Ed.). Computer Modelling in Inorganic Crystallography ( pp.269-293). London Academic Press.
    • Price, S. L., Wibley, K. S. (1997). Predictions of Crystal Packings for Uracil, 6-Azauracil, and Allopurinol:  The Interplay between Hydrogen Bonding and Close Packing. J PHYS CHEM A 101, 2198-2206

    1996

    • Camus, S., Harris, K. D. M., Price, S. L. (1996). A computational investigation of the dynamics of urea molecules in solids. MOL SIMULAT 18(5), 303-323
    • Coombes, D. S., Price, S. L., Willock, D. J., Leslie, M. (1996). Role of electrostatic interactions in determining the crystal structures of polar organic molecules. A distributed multipole study. J PHYS CHEM-US 100(18), 7352-7360
    • Price, S. L. (1996). Applications of realistic electrostatic modelling to molecules in complexes, solids and proteins. J CHEM SOC FARADAY T 92(17), 2997-3008

    1995

    • APAYA, R. P., LUCCHESE, B., PRICE, S. L., VINTER, J. G. (1995). THE MATCHING OF ELECTROSTATIC EXTREMA - A USEFUL METHOD IN DRUG DESIGN - A STUDY OF PHOSPHODIESTERASE-III INHIBITORS. J COMPUT AID MOL DES 9(1), 33-43
    • VANDERWENDEN, E. M., PRICE, S. L., APAYA, R. P., IJZERMAN, A. P., SOUDIJN, W. (1995). RELATIVE BINDING ORIENTATIONS OF ADENOSINE-A(1) RECEPTOR LIGANDS - A TEST-CASE FOR DISTRIBUTED MULTIPOLE ANALYSIS IN MEDICINAL CHEMISTRY. J COMPUT AID MOL DES 9(1), 44-54
    • WILLOCK, D. J., PRICE, S. L., LESLIE, M., CATLOW, C. R. A. (1995). THE RELAXATION OF MOLECULAR-CRYSTAL STRUCTURES USING A DISTRIBUTED MULTIPOLE ELECTROSTATIC MODEL. J COMPUT CHEM 16(5), 628-647

    1994

    • MITCHELL, J. B. O., NANDI, C. L., MCDONALD, I. K., THORNTON, J. M., PRICE, S. L. (1994). AMINO/AROMATIC INTERACTIONS IN PROTEINS - IS THE EVIDENCE STACKED AGAINST HYDROGEN-BONDING. J MOL BIOL 239(2), 315-331
    • PRICE, S. L., STONE, A. J., LUCAS, J., ROWLAND, R. S., THORNLEY, A. E. (1994). THE NATURE OF -CL-CENTER-DOT-CENTER-DOT-CENTER-DOT-CL- INTERMOLECULAR INTERACTIONS. J AM CHEM SOC 116(11), 4910-4918

    1993

    • WILLOCK, D. J., LESLIE, M., PRICE, S. L., CATLOW, C. R. A. (1993). THE NEED FOR REALISTIC ELECTROSTATIC MODELS TO PREDICT THE CRYSTAL-STRUCTURES OF NLO MOLECULES. MOLECULAR CRYSTALS AND LIQUID CRYSTALS SCIENCE AND TECHNOLOGY SECTION A-MOLECULAR CRYSTALS AND LIQUID CRYSTALS. ( Vol. 234 pp.499-506). GORDON BREACH SCI PUBL LTD.

    1992

    • PRICE, S. L., ANDREWS, J. S., MURRAY, C. W., AMOS, R. D. (1992). THE EFFECT OF BASIS SET AND ELECTRON CORRELATION ON THE PREDICTED ELECTROSTATIC INTERACTIONS OF PEPTIDES. J AM CHEM SOC 114(21), 8268-8276
    • PRICE, S. L., STONE, A. J. (1992). ELECTROSTATIC MODELS FOR POLYPEPTIDES - CAN WE ASSUME TRANSFERABILITY. JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS. ( Vol. 88 pp.1755-1763). ROYAL SOC CHEMISTRY.

    1991

    • MITCHELL, J. B. O., PRICE, S. L. (1991). ON THE RELATIVE STRENGTHS OF AMIDE ... AMIDE AND AMIDE ... WATER HYDROGEN-BONDS. CHEM PHYS LETT 180(6), 517-523
    • PRICE, S. L., FAERMAN, C. H., MURRAY, C. W. (1991). TOWARD ACCURATE TRANSFERABLE ELECTROSTATIC MODELS FOR POLYPEPTIDES - A DISTRIBUTED MULTIPOLE STUDY OF BLOCKED AMINO-ACID RESIDUE CHARGE-DISTRIBUTIONS. J COMPUT CHEM 12(10), 1187-1197
    • PRICE, S. L., RICHARDS, N. G. J. (1991). ON THE REPRESENTATION OF ELECTROSTATIC FIELDS AROUND ABINITIO CHARGE-DISTRIBUTIONS. J COMPUT AID MOL DES 5(1), 41-54

    1990

    • FAERMAN, C. H., PRICE, S. L. (1990). A TRANSFERABLE DISTRIBUTED MULTIPOLE MODEL FOR THE ELECTROSTATIC INTERACTIONS OF PEPTIDES AND AMIDES. J AM CHEM SOC 112(12), 4915-4926
    • MITCHELL, J. B. O., PRICE, S. L. (1990). THE NATURE OF THE N-H O=C HYDROGEN-BOND - AN INTERMOLECULAR PERTURBATION-THEORY STUDY OF THE FORMAMIDE FORMALDEHYDE COMPLEX. J COMPUT CHEM 11(10), 1217-1233
    • WHEATLEY, R. J., PRICE, S. L. (1990). A SYSTEMATIC INTERMOLECULAR POTENTIAL METHOD APPLIED TO CHLORINE. MOL PHYS 71(6), 1381-1404
    • WHEATLEY, R. J., PRICE, S. L. (1990). AN OVERLAP MODEL FOR ESTIMATING THE ANISOTROPY OF REPULSION. MOL PHYS 69(3), 507-533

    1989

    • MITCHELL, J. B. O., PRICE, S. L. (1989). ON THE ELECTROSTATIC DIRECTIONALITY OF N-H...O=C HYDROGEN-BONDING. CHEM PHYS LETT 154(3), 267-272
    • PRICE, S. L., HARRISON, R. J., GUEST, M. F. (1989). AN ABINITIO DISTRIBUTED MULTIPOLE STUDY OF THE ELECTROSTATIC POTENTIAL AROUND AN UNDECAPEPTIDE CYCLOSPORINE DERIVATIVE AND A COMPARISON WITH POINT-CHARGE ELECTROSTATIC MODELS. J COMPUT CHEM 10(4), 552-567

    1988

    • STONE, A. J., PRICE, S. L. (1988). SOME NEW IDEAS IN THE THEORY OF INTERMOLECULAR FORCES - ANISOTROPIC ATOM ATOM POTENTIALS. J PHYS CHEM-US 92(12), 3325-3335
    • YASHONATH, S., PRICE, S. L., MCDONALD, I. R. (1988). A 6-SITE ANISOTROPIC ATOM ATOM POTENTIAL MODEL FOR THE CONDENSED PHASES OF BENZENE. MOL PHYS 64(3), 361-376

    1987

    • PRICE, S. L. (1987). THE STRUCTURE OF THE HOMONUCLEAR DIATOMIC SOLIDS REVISITED - A DISTORTED ATOM APPROACH TO THE INTERMOLECULAR POTENTIAL. MOL PHYS 62(1), 45-63
    • PRICE, S. L., STONE, A. J. (1987). THE ELECTROSTATIC INTERACTIONS IN VANDERWAALS COMPLEXES INVOLVING AROMATIC-MOLECULES. J CHEM PHYS 86(5), 2859-2868

    1986

    • PRICE, S. L. (1986). MODEL ANISOTROPIC INTERMOLECULAR POTENTIALS FOR SATURATED-HYDROCARBONS. ACTA CRYSTALLOGR B 42, 388-401
    • PRICE, S. L. (1986). THE LIMITATIONS OF ISOTROPIC SITE-SITE POTENTIALS TO DESCRIBE A N2-N2 INTERMOLECULAR POTENTIAL SURFACE. MOL PHYS 58(3), 651-654

    1985

    • HEINE, V., PRICE, S. L. (1985). THE ORIGIN OF THE INCOMMENSURATE PHASE-III OF BIPHENYL. J PHYS C SOLID STATE 18(27), 5259-5278
    • PRICE, S. L. (1985). A DISTRIBUTED MULTIPOLE ANALYSIS OF THE CHARGE-DENSITIES OF SOME AROMATIC-HYDROCARBONS. CHEM PHYS LETT 114(4), 359-364

    1984

    • PRICE, S. L., STONE, A. J. (1984). A 6-SITE INTERMOLECULAR POTENTIAL SCHEME FOR THE AZABENZENE MOLECULES, DERIVED BY CRYSTAL-STRUCTURE ANALYSIS. MOL PHYS 51(3), 569-583
    • PRICE, S. L., STONE, A. J., ALDERTON, M. (1984). EXPLICIT FORMULAS FOR THE ELECTROSTATIC ENERGY, FORCES AND TORQUES BETWEEN A PAIR OF MOLECULES OF ARBITRARY SYMMETRY. MOL PHYS 52(4), 987-1001

    1983

    • PRICE, S. L., STONE, A. J. (1983). A DISTRIBUTED MULTIPOLE ANALYSIS OF THE CHARGE-DENSITIES OF THE AZABENZENE MOLECULES. CHEM PHYS LETT 98(5), 419-423

    1982

    • PRICE, S. L., STONE, A. J. (1982). THE ANISOTROPY OF THE CL2-CL2 PAIR POTENTIAL AS SHOWN BY THE CRYSTAL-STRUCTURE - EVIDENCE FOR INTERMOLECULAR BONDING OR LONE PAIR EFFECTS. MOL PHYS 47(6), 1457-1470

    1981

    • PRICE, S. L. (1981). ANISOTROPIC INTERMOLECULAR POTENTIALS FOR NITROGEN DETERMINED FROM 2ND VIRIAL AND SHEAR VISCOSITY COEFFICIENT DATA. CHEM PHYS LETT 79(3), 553-558

    1980

    • PRICE, S. L., STONE, A. J. (1980). EVALUATION OF ANISOTROPIC MODEL INTERMOLECULAR PAIR POTENTIALS USING AN ABINITIO SCF-CI SURFACE. MOL PHYS 40(4), 805-822
    • SMITH, E. B., TILDESLEY, D. J., TINDELL, A. R., PRICE, S. L. (1980). ON THE INVERSION OF THERMO-PHYSICAL PROPERTIES GENERATED FROM ANISOTROPIC POTENTIAL-ENERGY FUNCTIONS. CHEM PHYS LETT 74(1), 193-195

    1979

    • PRICE, S. L., STONE, A. J. (1979). CORRECTION FOR BASIS SUPERPOSITION ERROR IN CORRELATED WAVEFUNCTIONS. CHEM PHYS LETT 65(1), 127-131