Publications
If you have trouble obtaining any of these publications, please email Louise, who will be happy to send them to you. (0)
- Publications associated with the MagnaPharm project
- Publications associated with the templating project
- Other CPOSS-related publications
- Recent relevant publications by team in external collaborations during the CPOSS project
- Acta E structural reports
Reviews are highlighted in yellow
Progress in understanding crystallisation: a personal perspective. | |
The Crystal Structure of 5-Aminouracil and the Ambiguity of Alternative Polymorphs. | |
Francia, N. F.; Price, L. S.; Salvalaglio, M., CrystEngComm 2021. 23, 5575-5584. | Reducing crystal structure overprediction of ibuprofen with large scale molecular dynamics simulations. |
Toward Physics-Based Solubility Computation for Pharmaceuticals to Rival Informatics. |
|
Systematic Finite-Temperature Reduction of Crystal Energy Landscapes |
|
A Prolific Solvate Former, Galunisertib, under the Pressure of Crystal Structure Prediction, Produces Ten Diverse Polymorphs. | |
Is zeroth order crystal structure prediction (CSP_0) coming to maturity? What should we aim for in an ideal crystal structure prediction code? |
|
The (Current) Acridine Solid Form Landscape: Eight Polymorphs and a Hydrate. |
Publications associated with the MagnaPharm project
Reviews are highlighted in yellow
Price, L. S.; Price, S. L., Crystal Growth & Design 2022. 22, (3), 1801-1816. | Packing Preferences of Chalcones: A Model Conjugated Pharmaceutical Scaffold |
On the Application of Strong Magnetic Fields during Organic Crystal Growth. |
|
Color Differences Highlight Concomitant Polymorphism of Chalcones |
|
Calculation of Diamagnetic Susceptibility Tensors of Organic Crystals: From Coronene to Pharmaceutical Polymorphs. |
|
Control and prediction of the organic solid state: a challenge to theory and experiment. |
|
| Lucaioli, P.; Nauha, E.; Gimondi, I.; Price, L. S.; Guo, R.; Iuzzolino, L.; Singh, I.; Salvalaglio, M.; Price, S. L.; Blagden, N., CrystEngComm 2018, 20, (28), 3971-3977. | Serendipitous isolation of a disappearing conformational polymorph of succinic acid challenges computational polymorph prediction |
|
Open Access | Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations. |
Publications associated with the templating project
Crystal Structure and Twisted Aggregates of Oxcarbazepine Form III |
|
Reversible, Two-Step Single-Crystal to Single-Crystal Phase Transitions between Desloratadine Forms I, II, and III. |
|
Buanz, A.; Gurung, M.; Gaisford, S., CrystEngComm 2019, 21, (13), 2212-2219. Open Access | Crystallisation in printed droplets: understanding crystallisation of d-mannitol polymorphs. |
|
Open Access |
Successful Computationally Directed Templating of Metastable Pharmaceutical Polymorphs |
Polymorphic phase transitions in carbamazepine and 10,11-dihydrocarbamazepine. |
|
Direct Observation of Templated Two-Step Nucleation Mechanism during Olanzapine Hydrate Formation. |
|
Mesoscopic Solute-Rich Clusters in Olanzapine Solutions. |
Buanz, A. B. M.; Gaisford, S., Crystal Growth & Design 2017, 17, (3), 1245-1250. | Formation of Highly Metastable ß Glycine by Confinement in Inkjet Printed Droplets. |
Are Oxygen and Sulfur Atoms Structurally Equivalent in Organic Crystals? |
|
Polymorphism in 2-Chlorobenzamide: Run of the Mill or Not? |
|
| Reilly, A. M. et al, Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 2016, Volume B72, pages 439-459 | Report on the sixth blind test of organic crystal structure prediction methods |
Isomorphous template induced crystallisation: a robust method for the targeted crystallisation of computationally predicted metastable polymorphs. |
|
Price, S. L.; Braun, D. E.; Reutzel-Edens, S. M., Chemical Communications 2016, 52, 7065-7077. |
Can computed crystal energy landscapes help understand pharmaceutical solids? |
Price, S. L., and Reutzel-Edens, S. M., Drug Discovery Today 2016, 21, (6), 912-923. | The potential of computed crystal energy landscapes to aid solid-form development |
Simultaneous Differential Scanning Calorimetry-Synchrotron X-ray Powder Diffraction: A Powerful Technique for Physical Form Characterization in Pharmaceutical Materials. |
|
Stabilisation of metastable polymorphs: the case of paracetamol form III. |
|
Concomitant conformational dimorphism in 1,2-bis(9-anthryl)acetylene |
|
| Buanz ABM, Telford R, Scowen IJ, Gaisford S 2013. CrystEngComm 15:1031-1035. |
Rapid preparation of pharmaceutical co-crystals with thermal ink-jet printing. |
Arlin JB, Price LS, Price SL, Florence AJ 2011. Chem Commun 47:7074-7076. |
A strategy for producing predicted polymorphs: catemeric carbamazepine form V |
| Hylton, R. K.; Tizzard, G. J.; Threlfall, T. L.; Ellis, A. L.; Coles, S. J.; Seaton, C. C.; Schulze, E.; Lorenz, H.; Seidel-Morgenstern, A.; Stein, M.; Price, S. L., Journal of the American Chemical Society 2015, 137, 11095-11104. 10.1021/jacs.5b05938 Errata: Figure 5, top row, third column, should read "S-A315..." The key to Figure 2 has been truncated. See correct Figure. | Are the Crystal Structures of Enantiopure and Racemic Mandelic Acids Determined by Kinetics or Thermodynamics? |
Other CPOSS publications
Aina, A. A.; Misquitta, A. J.; Price, S. L., The Journal of Chemical Physics 2021, 154, (9), 094123. | A non-empirical intermolecular force-field for trinitrobenzene and its application in crystal structure prediction. |
Diabat method for polymorph free energies: Extension to molecular crystals. | Aina, A. A.; Misquitta, A. J.; Phipps, M. J. S.; Price, S. L., ACS Omega 2019, 4, (5), 8614-8625. | Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling. |
Olanzapine Form IV: Discovery of a New Polymorphic Form Enabled by Computed Crystal Energy Landscapes. |
|
The solid state forms of the sex hormone 17-ß-estradiol. |
|
Iuzzolino, L.; McCabe, P.; Price, S. L.; Brandenburg, J. G., Faraday Discussions 2018, 211, 275-296. |
Crystal structure prediction of flexible pharmaceutical-like molecules: density functional tight-binding as an intermediate optimisation method and for free energy estimation. |
Use of Crystal Structure Informatics for Defining the Conformational Space Needed for Predicting Crystal Structures of Pharmaceutical Molecules. |
|
Unraveling Complexity in the Solid Form Screening of a Pharmaceutical Salt: Why so Many Forms? Why so Few? |
|
From dimers to the solid-state: Distributed intermolecular force-fields for pyridine. |
|
|
Errata: There was a mistake in one equation in the ESI. The corrected ESI is available from: | Thermochemistry of Racemic and Enantiopure Organic Crystals for Predicting Enantiomer Separation |
Nucleation - a Transition State to the Directed Assembly of Materials |
|
Navigating the Waters of Unconventional Crystalline Hydrates |
|
Crystal energy landscapes for aiding crystal form selection |
|
Disappearing Polymorphs Revisited |
|
Analysis of the conformational profiles of fenamates shows route towards novel, higher accuracy, force-fields for pharmaceuticals. |
|
| Price SL 2014. Science 345:619-620. Open Access links: |
Lattice energy, nailed? |
Ridout J, Price LS, Howard JAK, Probert MR 2014. Cryst Growth Des 14:3384-3391. |
Polymorphism Arising from Differing Rates of Compression of Liquids. |
| Braun DE, McMahon JA, Koztecki LH, Price SL, Reutzel-Edens SM 2014. Cryst Growth Des 14:2056-2072. |
Contrasting Polymorphism of Related Small Molecule Drugs Correlated and Guided by the Computed Crystal Energy Landscape. |
A molecular picture of the problems in ensuring structural purity of tazofelone. |
|
Predicting crystal structures of organic compounds. |
|
Analysis of Enantiospecific and Diastereomeric Cocrystal Systems by Crystal Structure Prediction. |
|
Absorbing a little water: the structural, thermodynamic and kinetic relationship between pyrogallol and its tetarto-hydrate. |
|
Why don't we find more polymorphs? |
|
| Ismail SZ, Anderton CL, Copley RCB, Price LS, Price SL 2013. Cryst Growth Des 13:2396-2406. |
Evaluating a crystal energy landscape in the context of industrial polymorph screening. |
Habgood M, Lancaster RW, Gateshki M, Kenwright AM 2013. Cryst Growth Des 13:1771-1779. Related article, highlighted as "Most Original and Most Significant Scientific Findings": |
The Amorphous Form of Salicylsalicylic Acid: Experimental Characterization and Computational Predictability. |
Exploring the Experimental and Computed Crystal Energy Landscape of Olanzapine. |
|
Gelbrich T, Braun DE, Ellern A, Griesser UJ 2013. Cryst Growth Des 13:1206-1217. |
Four Polymorphs of Methyl Paraben: Structural Relationships and Relative Energy Differences. |
Crystal structure determination by combined synchrotron powder X-ray diffraction and crystal structure prediction: 1 : 1 l-ephedrine d-tartrate. |
|
The polymorphs of ROY: application of a systematic crystal structure prediction technique. |
|
Braun DE, Bhardwaj RM, Florence AJ, Tocher DA, Price SL 2013. Cryst Growth Des 13:19-23. |
Complex Polymorphic System of Gallic Acid - Five Monohydrates, Three Anhydrates, and over 20 Solvates. |
The unexpected but predictable tetrazole packing in flexible 1-benzyl-1H-tetrazole. |
|
| Uzoh OG, Cruz-Cabeza AJ, Price SL 2012. Cryst Growth Des 12:4230-4239. |
Is the Fenamate Group a Polymorphophore? Contrasting the Crystal Energy Landscapes of Fenamic and Tolfenamic Acids |
Solution and nanoscale structure selection: implications for the crystal energy landscape of tetrolic acid |
|
| Braun DE, Tocher DA, Price SL, Griesser UJ 2012. The Journal of Physical Chemistry B 116:3961-3972. |
The Complexity of Hydration of Phloroglucinol: A Comprehensive Structural and Thermodynamic Characterization. |
Wu H, Jones AG 2012. Chem Eng Technol 2012, 35 (6), 1031-1038 |
Crystallization, Dehydration and Phase Transformations of Diastereomeric Salts: L-Ephedrine and D-Tartaric Acid. |
Synthesis, crystallization and characterization of diastereomeric salts formed by ephedrine and malic acid in water. |
|
Screening for cocrystals of succinic acid and 4-aminobenzoic acid. |
|
Racemic Naproxen: A Multidisciplinary Structural and Thermodynamic Comparison with the Enantiopure Form. |
|
Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test. |
|
Form II Caffeine: A Case Study for Confirming and Predicting Disorder in Organic Crystals. |
|
| Habgood M, Price SL, Portalone G, Irrera S 2011. J Chem Theory Comput 7:2685-2688. |
Testing a Variety of Electronic-Structure-Based Methods for the Relative Energies of 5-Formyluracil Crystals. |
| Habgood M, Grau-Crespo R, Price SL 2011. Phys Chem Chem Phys 13:9590-9600. |
Substitutional and orientational disorder in organic crystals: a symmetry-adapted ensemble model. |
Successful Prediction of a Model Pharmaceutical in the Fifth Blind Test of Crystal Structure Prediction. |
|
| Mohamed S, Tocher DA, Price SL 2011. Int J Pharm 218:187-198. |
Computational Prediction of Salt and Cocrystal Structures - Does a Proton Position Matter? |
| Braun DE, Karamertzanis PG, Price SL 2011. Chem Commun 47: 5443-5445. |
Which, if any, hydrates will crystallise? Predicting hydrate formation of two dihydroxybenzoic acids. |
Experimental and predicted crystal energy landscapes of chlorothiazide |
|
| Lancaster RW, Harris LD, Pearson D 2011. CrystEngComm 13:1775-1777. |
Fifty-year old samples of progesterone demonstrate the complex role of synthetic impurities in stabilizing a metastable polymorph. |
Solid-State Forms of β-Resorcylic Acid: How Exhaustive Should a Polymorph Screen Be? |
|
Isomers, conformers, and cocrystal stoichiometry: insights from the crystal energy landscapes of caffeine with the hydroxybenzoic acids |
|
Modelling Organic Crystal Structures using Distributed Multipole and Polarizability-Based Model Intermolecular Potentials |
|
| Habgood M, Deij MA, Mazurek J, Price SL, ter Horst JH 2009. Cryst Growth Des 10:903-912. |
Carbamazepine Co-crystallization with Pyridine Carboxamides: Rationalization by Complementary Phase Diagrams and Crystal Energy Landscapes |
| D'Oria E, Karamertzanis PG, Price SL 2010. Cryst Growth Des 10:1749-1756. |
Spontaneous Resolution of Enantiomers by Crystallization: Insights from Computed Crystal Energy Landscapes |
| Arlin J-B, Johnston A, Miller GJ, Kennedy AR, Price SL, Florence AJ 2010. CrystEngComm 12:64-66. |
A predicted dimer-based polymorph of 10,11-dihydrocarbamazepine (Form IV) |
| Price SL, Price LS 2011. In Storey R, Ymén I, editors. Solid State Characterisation of Pharmaceuticals, 3rd ed., Chichester, West Sussex, UK: John Wiley & Sons Ltd.
|
Computational Polymorph Prediction |
| Mohamed
S, Tocher DA, Vickers M, Karamertzanis PG, Price SL 2009. Cryst
Growth Des 9 (6): 2881-2889. |
Salt or cocrystal? A new series of crystal structures formed from simple pyridines and carboxylic acids. |
A computationally inspired investigation of the solid forms of (R)-1-phenylethylammonium-(S)-2-phenylbutyrate |
|
| Florence AJ 2009. In Florence AT, Siepmann J, editors. Modern Pharmaceutics, 5 ed., New York: Informa Healthcare USA, Inc. p 253-310. |
The Solid State |
| Thomas LH, Florence AJ, Wilson CC 2009. New J Chem 33:2486-2490. |
Hydrogen atom behaviour imaged in a short intramolecular hydrogen bond using the combined approach of X-ray and neutron diffraction |
The effect of deuteration on polymorphic outcome in the crystallization of glycine from aqueous solution |
|
| Florence AJ, Bardin J, Johnston B, Shankland N, Griffin TAN, Shankland K 2009. Zeitschrift fur Kristallographie. 215-220. |
Structure determination from powder data: Mogul and CASTEP |
| Price SL 2009. In Brittain HG, editor. Polymorphism in Pharmaceutical
Solids, 2 ed., New York: Informa Healthcare USA, Inc. p 53-76. |
Computational methodologies: towards crystal structure and polymorph prediction |
| Florence AJ 2009. In Brittain HG, editor. Polymorphism in Pharmaceutical Solids, 2 ed., New York: Informa Healthcare USA, Inc. p 139-184. |
Approaches to High-Throughput Physical Form Screening and Discovery |
Significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test. |
|
Can the Formation of Pharmaceutical Co-Crystals Be Computationally Predicted? II. Crystal Structure Prediction. |
|
Issa
N, Karamertzanis PG, Welch GWA, Price SL 2009. Cryst Growth Des
9:442-453. |
Can the Formation of Pharmaceutical Cocrystals Be Computationally Predicted? I. Comparison of Lattice Energies |
| Computed crystal energy landscapes for understanding and predicting organic crystal structures and polymorphism. |
|
DL_MULTI - A molecular dynamics program to use distributed multipole electrostatic models to simulate the dynamics of organic crystals. |
|
The crystal structures of chloro and methyl ortho-benzoic acids and their co-crystal: rationalizing similarities and differences. |
|
|
Barnett SA, Hulme AT, Issa N, Lewis TC, Price LS, Tocher DA, Price
SL 2008. New J Chem 32:1761-1775. |
The Observed and Energetically Feasible Crystal Structures of 5-substituted uracils. |
| Computational prediction of organic crystal structures and polymorphism |
|
Predictable disorder versus polymorphism in the rationalization of structural diversity: a multi-disciplinary study of eniluracil |
|
Modeling the interplay of inter- and intra-molecular hydrogen bonding in conformational polymorphs |
|
| Hamad
S, Hughes CE, Catlow CRA, Harris KDM 2008. J Phys Chem B 112:7280-7288. |
Clustering of Glycine Molecules in Aqueous Solution Studied by Molecular Dynamics Simulation. |
Triple-quantum Na-23 MAS NMR spectroscopy as a technique for probing polymorphism in sodium salts. |
|
| From crystal structure prediction to polymorph prediction: interpreting the crystal energy landscape. |
|
| Mohamed
S, Barnett SA, Tocher DA, Shankland K, Leech CK, Price SL 2008.
CrystEngComm 10:399-404. |
Discovery of three polymorphs of 7-fluoroisatin reveals challenges in using computational crystal structure prediction as a complement to experimental screening. |
Accurate molecular structures of chlorothiazide and hydrochlorothiazide by joint refinement against powder neutron and X-ray diffraction data. |
|
| Tremayne M 2008. In Novoa JJ, Braga D, Addadi L, editors. Engineering of Crystalline Materials Properties, Dordrecht, The Netherlands: Springer. p 333-349. |
Crystal structure determination from X-ray powder diffraction data |
| Price SL 2007. In Novoa JJ, Braga D, Addadi L, editors. Engineering
of Crystalline Materials Properties, Dordrecht, The Netherlands:
Springer. p 333-349. |
On the Calculation and Interpretation of Crystal Energy Landscapes. |
A technique for in situ monitoring of crystallization from solution by solid-state C-13 CPMAS NMR spectroscopy |
|
A differential thermal expansion approach to crystal structure determination from powder diffraction data |
|
Characterization of a polymorphic system exhibiting substantial variation of solubility in a fluorinated solvent |
|
Two-dimensional similarity between forms I and II of cytenamide, a carbamazepine analogue |
|
A catemer-to-dimer structural transformation in cyheptamide. |
|
Johnston A, Johnston BF, Kennedy AR, Florence AJ 2008. CrystEngComm 10:23-25. |
Targeted crystallisation of novel carbamazepine solvates based on a retrospective Random Forest classification. |
| Karamertzanis
PG, Raiteri P, Parrinello M, Leslie M, Price SL 2007. J Phys
Chem B 112:4298-4308. |
The Thermal Stability of Lattice Energy Minima of 5-Fluorouracil: Metadynamics as an Aid to Polymorph Prediction. |
The solid phases of cyclopentane: a combined experimental and simulation study. |
|
Alteration of polymorphic selectivity through different crystallization mechanisms occurring in the same crystallization solution. |
|
Hulme,
A.T.; Price, S.L. J. Chem. Theory Comput. 2007, 3(4),
1597-1608. |
Towards the Prediction of Organic Hydrate Crystal Structures |
The Polymorphism of Progesterone: Stabilization of a 'Disappearing' Polymorph by Co-Crystallization. |
|
|
Errata: The SI incorrectly reports that repulsion-dispersion parameters from the Sorescu & Rice potential were used for N and O. The parameters for these atoms were in fact taken from the FIT potential. All other parameters used are as reported. |
A systematic experimental and theoretical study of the crystalline state of six chloronitrobenzenes |
The Search for a Predicted Hydrogen Bonded Motif – A Multidisciplinary Investigation into the Polymorphism of 3-Azabicyclo[3.3.1]nonane-2,4-dione. |
|
Toward the computational design of diastereomeric resolving agents: An experimental and computational study of 1-phenylethylammonium-2-phenylacetate derivatives. |
|
| Hughes
CE, Hamad-Gomez S, Harris KDM, Catlow CRA, Griffiths PC 2007. Faraday
Discuss 136:71-89. |
A Multi-Technique Approach for Probing the Evolution of Structural Properties During Crystallization of Organic Materials from Solution |
An automated platform for parallel crystallization of small organic molecules |
|
Accurate molecular structures and hydrogen bonding in two polymorphs of ortho-acetamidobenzamide by single-crystal neutron diffraction |
|
| Crystallization and crystal energy landscape of hydrochlorothiazide,
|
|
Racemic Progesterone: Predicted in silico and produced in the solid state |
|
Control and prediction of packing motifs: a rare occurrence of carbamazepine in a catemeric configuration |
|
Blind crystal structure prediction of a novel second polymorph of 1-hydroxy-7-azabenzotriazole |
|
Price,
S. L.; Hamad, S.; Torrisi, A.; Karamertzanis, P. G.; Leslie, M.;
Catlow, C. R. A. Mol.Simulat., 32(12-13),
985-997 (2006). |
Applications of DL_POLY and DL_MULTI to organic molecular crystals |
Energy Minimization of Crystal Structures Containing Flexible Molecules |
|
Barnett, S.A., Tocher, D.A., Vickers, M., CrystEngComm, 8(4), 313 - 319 (2006) |
The solvates of o-acetamidobenzamide |
Single crystal X-ray and neutron powder diffraction investigation of the phase transition in tetrachlorobenzene |
|
An automated parallel crystallization search for predicted crystal structures and packing motifs of carbamazepine |
|
Kinetic Insights into the Role of the Solvent in the Polymorphism of 5-Fluorouracil from Molecular Dynamics Simulations |
|
Hulme, A. T.; Tocher, D. A. Cryst. Growth Des. 6(2), 481-487 (2006) |
The Discovery of New Crystal Forms of 5-Fluorocytosine Consistent with the Results of Computational Crystal Structure Prediction |
Providing an Effective Data Infrastructure for the Simulation of Complex Materials |
|
Price,S.L., Price,L.S. (2005). in Intermolecular Forces and Clusters I. Wales,D.J. (ed.) Berlin, Heidelberg, Germany: Springer-Verlag, 81-123 |
Modelling Intermolecular Forces for Organic Crystal Structure Prediction |
Xu, M.C., Harris, K. D. M., J. Am. Chem. Soc., 127(31), 10832-10833 (2005) |
Altering the Polymorphic Product Distribution in a Solid-State Dehydration Process by Rapid Sample Rotation in a Solid-State NMR Probe |
Karamertzanis, P. G., Price, S. L., J. Phys. Chem. B, 109(36), 17134-17150 (2005) |
The challenges of crystal structure prediction of diastereomeric salt pairs |
Nowell, H., Price, S. L., Acta Crystallogr. B, 61(5), 558-568 (2005) |
Validation of a search technique for crystal structure prediction of flexible molecules by application to piracetam |
Copley, R. C. B., Deprez, L. S., Lewis, T. C., Price, S. L., CrystEngComm, 7(69), 421-428 (2005) |
Computational prediction and X-ray determination of the crystal structures of 3-oxauracil and 5-hydroxyuracil – an informal blind test |
| Lewis, T. C., Tocher, D. A., Price, S. L., Cryst. Growth Des., 5(3), 983-993 (2005) |
Investigating Unused Hydrogen Bond Acceptors Using Known and Hypothetical Crystal Polymorphism |
| Hulme, A. T., Price, S. L., Tocher, D. A., J. Am. Chem. Soc., 127(4), 1116-1117 (2005) |
A new polymorph of 5-fluorouracil found following computational crystal structure predictions |
Direct space structure solution applications |
|
| Tremayne M 2004. Philos T Roy Soc A 362:2691-2707. |
The impact of powder diffraction on the structural characterization of organic crystalline materials |
| Quantifying Intermolecular Interactions and their use in Computational Crystal Structure Prediction |
|
Price, S. L., Patel, B., Pridhanani-Jethani, P., Torrisi, A., Trans. ACA, 39(2), 1-12 (2004) |
Crystal Structure Prediction and Polymorphism -some mutual insights |
|
Errata. There is a problem with some of the anisotropic parameters in the SI. See here for further details and correction. |
Characterization of Complicated New Polymorphs of Chlorothalonil by X-ray Diffraction and Computer Crystal Structure Prediction |
| Ouvrard, C., Price, S. L., Special Issue of Crystal Growth and Design, 4(6), 1119-1127 (2004) |
Towards crystal structure prediction for conformationally flexible molecules: the headaches illustrated by aspirin |
| Lewis, T. C., Tocher, D. A., Price, S. L., Crystal Growth and Design, 4(5), 979-987 (2004) |
An experimental and theoretical search for polymorphs of barbituric acid - the challenges of even limited conformational flexibility |
| Price, S. L., Advanced Drug Delivery Reviews, 56(3), 301-319 (2004) |
The computational prediction of pharmaceutical crystal structures and polymorphism |
| Indexing powder patterns in physical form screening: Instrumentation and data quality |
Recent relevant publications by team in external collaborations during the CPOSS project
Bedford, C. T., Journal of Chemical Research 2018, 42, (3), 153-155. | An efficient, large-scale synthesis of cytenamide. |
Efficient Handling of Molecular Flexibility in Ab Initio Generation of Crystal Structures. |
|
Colored Polymorphs: Thermochemical and Structural Features of N-Picryl-p-toluidine Polymorphs and Solvates |
|
| Misquitta
AJ, Welch GWA, Stone AJ, Price SL 2008. Chem Phys Lett 456:105-109. |
A first principles prediction of the crystal structure of C6Br2ClFH2. |
| Welch
GWA, Karamertzanis PG, Misquitta AJ, Stone AJ, Price SL 2008. J
Chem Theory Comput 4:522-532. |
Is the induction energy important for modeling organic crystals? |
Misquitta, A.J., Stone, A.J., J. Chem. Theory Comput., 4:7-18. |
Accurate induction energies for small organic molecules: I. Theory |
Misquitta, A.J., Stone, A.J., Price, S.L., J. Chem. Theory Comput., 4:19-32 |
Accurate induction energies for small organic molecules: II. Development and testing of distributed polarizability models against SAPT(DFT) energies |
| Catlow CRA, Hamad S, di Tommaso D, Sokol AA, Woodley SM 2007. In Harris KDM, Edwards PP, editors. Turning Points in Solid-State, Materials and Surface Science, Cambridge, UK: The Royal Society of Chemistry. p 180-207. |
Computer modelling in Solid-State Chemistry |
Atom-atom potentials from ab initio calculations |
|
| Fernandes
P, Shankland K, Florence AJ, Shankland N, Johnston A 2007. J Pharm
Sci 96:1192-1202. |
Solving molecular crystal structures from X-ray powder diffraction data: The challenges posed by gamma-carbamazepine and chlorothiazide N,N,-dimethylformamide (1/2) solvate. |
Parkin A, Seaton CC, Blagden N, Wilson CC 2007. Cryst Growth Des 7:531-534. |
Designing hydrogen bonds with temperature-dependent proton disorder: The effect of crystal environment. |
Comparing entire crystal structures: structural genetic fingerprinting. |
|
| Middlemiss
DS, Facchini M, Morrison CA, Wilson CC 2007. CrystEngComm1039/b703181e. |
Small energy differences in molecular crystals: A first principles study of tautomerism and dynamics in benzoic acid derivatives. |
| Schmidtmann
M, Gutmann MJ, Middlemiss DS, Wilson CC 2007. CrystEngComm1039/b709136m. |
Towards proton transfer in hydrogen bonded molecular complexes: joint experimental and theoretical modelling and an energy scale for polymorphism. |
| Winkel
K, Hage W, Loerting T, Price SL, Mayer E 2007. J Am Chem Soc
129:13863-13871 |
Carbonic Acid: from Poly-Amorphism to Polymorphism |
Karamertzanis,
P.G.; Pantelides, C.C. 2007. Molecular Physics 105:273-291. |
Ab initio crystal structure prediction. II. Flexible molecules. |
| Emmerich
W, Butchart B, Chen L, Wasserman B, Price SL 2006. Journal of Grid
Computing 3:283-304. |
Grid Service Orchestration using the Business Process Execution Language (BPEL) |
| Chong SY, Seaton CC, Kariuki BM, Tremayne M 2006. Acta Crystallogr B 62:864-874. |
Molecular versus crystal symmetry in tri-substituted triazine, benzene and isocyanurate derivatives |
Combined optimization using cultural and differential evolution: application to crystal structure solution from powder diffraction data |
|
| Ahn, S.; Guo, F.; Kariuki, B. M.; Harris, K. D. M. J. Am. Chem. Soc. 2006, 128, 8441-8452. |
Abundant Polymorphism in a System With Multiple Hydrogen-Bonding Opportunities: Oxalyl Dihydrazide. |
Hulme, A. T.; Lancaster, R. W.; Cannon, H. F. CrystEngComm, 8(4), 309-312 (2006). |
Clarification of the Crystalline Forms of Androsterone |
T. van Mourik, P. G. Karamertzanis, S. L. Price, Journal of Physical Chemistry A, 110(1) 8-12 (2006) |
Molecular Conformations and Relative Stabilities Can Be as Demanding of the Electronic Structure Method as Intermolecular Calculations |
Polymorphism in Benzamide |
|
Groth's Original Concomitant Polymorphs Revisited |
|
A third blind test of crystal structure prediction |
|
Calculation of attachment energies and relative volume growth rates as an aid to polymorph prediction |
|
Solving molecular crystal |
|
Toward a molecular understanding of crystal agglomeration |
|
P.G. Karamertzanis, Ph.D. thesis, University of London, May 2004 Contact Imperial College London. |
Prediction of Crystal Structure of Molecular Solids |
Towards a Fundamental Understanding of the Mechanics of Crystal Agglomeration: A Microscopic and Molecular Approach |
|
| P.G. Karamertzanis, C.C. Pantelides, Journal of Computational Chemistry, 26(3) 304-324 (2005) |
Ab initio crystal structure prediction. I. Rigid Molecules |
| P.G. Karamertzanis, C.C. Pantelides, Molecular Simulation, 30(7) 413-436 (2004) |
Optimal Site Charge Models for Molecular Electrostatic Potentials |
| Dynamics of rigid organic molecules: contrasting the phonon frequencies calculated by Molecular Dynamics with harmonic Lattice Dynamics for imidazole and 5-azauracil |
|
| Day, G. M., Price, S. L., Journal of the American Chemical Society, 125, 16434-16443 (2003) |
A Nonempirical Anisotropic Atom-Atom Model Potential for Chlorobenzene Crystals |
| Lewis, T. C., Tocher, D. A., Day, G. M., and Price, S. L., CrystEngComm, 5(2), 3-9 (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 |
Acta E structural reports
Hydroflumethiazide dimethyl sulfoxide disolvate. |
|
| Johnston
A, Florence AJ, Fernandes P, Kennedy AR 2007. Acta Crystallogr ,
Sect E 63:O2422. |
Chlorothiazide N,N-dimethylacetamidedisolvate. |
Carbamazepine trifluoroacetic acid solvate. |
|
| Johnston
A, Florence AJ, Kennedy AR 2007. Acta Crystallogr , Sect E 63:o4021. |
Chlorothiazide formic acid solvate (1/2). |
10,11-Dihydrocarbamazepine-formamide solvate (1/1). |
|
10,11-Dihydrocarbamazepine formic acid solvate. |
|
10,11-Dihydrocarbamazepine-dimethyl sulfoxide (1/1). |
|
(S)-Trichlormethiazide. |
|
Powder study of (R)-1-phenylethylammonium (R)-2-phenylbutyrate form 3. |
|
| Shankland
K, Leech CK, Mohamed S, Barnett SA, Tocher DA 2007. Acta Crystallogr
, Sect E 63:o3574. |
7-Fluoroisatin-1,4-dioxane (1/1) |
Mohamed S, Barnett SA, Tocher DA 2007. Acta Crystallogr, Sect E 63:o3575. |
7-Fluoroisatin-dimethyl sulfoxide (1/1) |
Mohamed S, Barnett SA, Tocher DA 2007. Acta Crystallogr, Sect E 63:o3576. |
5-Fluoroisatin-dimethyl sufoxide (1/1) |
Mohamed S, Barnett SA, Tocher DA 2007. Acta Crystallogr, Sect E 63:o3577. |
5-Fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2(3H)-one |
Powder study of (R)-1-phenylethylammonium (R)-2-phenylbutyrate form 2. |
|
10,11-Dihydrocarbamazepine-acetic acid (1/1). |
|
Hydrochlorothiazide N-methyl-2-pyrrolidone disolvate. |
|
Powder study of 3-azabicyclo[3.3.1]nonane-2,4-dione 1-methylnaphthalene hemisolvate. |
|
Hydrochlorothiazide N,N-dimethylacetamide disolvate. |
|
1-Chloro-3,4-dinitrobenzene-1,4-dioxane (1/1). |
|
Johnston A, Florence AJ, Fernandes P, Kennedy AR 2007. Acta Crystallographica Section E 63:o2423. |
Chlorothiazide dimethyl sulfoxide solvate. |
10,11-Dihydrocarbamazepine (form III). |
|
A low-temperature redetermination of cyheptamide |
|
| Powder Study of 3-Azabicyclo[3.3.1]Nonane-2,4-Dione Form 2 |
|
| Johnston,
A.; Florence, A. J.; Kennedy, A. R. Acta Crystallogr., Sect.
E 2006, 62, o2288-o2290. |
Hydrochlorothiazide Dimethyl Sulfoxide Solvate. |
Powder Study of Chlorothiazide N,N-Dimethyl-Formamide Solvate. |
|
| Johnston,
A.; Florence, A. J.; Kennedy, A. R. Acta Crystallogr., Sect.
E 2006, 62, o1730-o1732. |
Hydrochlorothiazide N,N-Dimethylformamide Solvate. |
Barnett, S. A., Hulme, A. T., & Tocher, D. A., Acta Cryst. C 62, o412-o415 (2006) |
5-Fluorouracil and thymine from a crystalline solid solution |
| Hulme,A.T., Johnston,A., Florence,A.J. & Tocher,D.A., Acta Cryst. E 62(2), o545-o547 (2006). |
3-Azabicyclo[3.3.1]nonane-2,4-dione-acetic acid (1/1) |
| Barnett,
S. A., Johnston, A., Florence, A. J., Kennedy, A. R., Acta Cryst.
E 61:o3666-o3667, 2005. |
3,4-dichloro-1-nitrobenzene-1,4-dioxane (4/1) |
Hulme, A. T., Tocher, D. A., Acta Cryst. E, 61(11), o3661-o3663 (2005). |
5-fluorouracil-2,2,2-trifluoroethanol (1/1) |
Florence, A. J., Johnston, A., Shankland, K., Acta Cryst. E, 61(9), o2974-o2977 (2005). |
Powder study of hydrochlorothiazide-methyl acetate (1/1) |
Powder study of hydrochlorothiazide form II |
|
Johnston, A., Florence, A. J. Kennedy, A. R., Acta Cryst. E, 61(8), o2573-o2575 (2005). |
Hydrochlorothiazide-1,4-dioxane (1/1). |
Johnston, A., Florence, A. J. Kennedy, A. R., Acta Cryst. E, 61(8), o2520-o2522 (2005). |
Hydrochlorothiazide-aniline (1/1). |
3,4-Dichloro-1-nitrobenzene-aniline (2/1). |
|
Lewis, T. C., Tocher, D. A., Acta Cryst. E, 61(7), o2202-o2204 (2005). |
A low-temperature determination of triethylene-diaminium dichloride dihydrate |
Hulme, A.
T., Tocher, D. A., Acta Cryst. E, 61(7)
o2112-o2113 (2005). |
4-Amino-5-fluoropyrimidin-2(1H)-one 2-amino-5-fluoropyrimidin-4(3H)-one water (1/1/1) |
Lewis, T.
C., Tocher, D. A., Acta Cryst. E, 61(7)
o1985-o1986 (2005). |
A low-temperature determination of butyramide |
Johnston, A., Florence, A. J. Kennedy, A. R., Acta Cryst. E, 61(6), o1777-o1779 (2005). |
Carbamazepine furfural hemisolvate. |
Johnston, A., Florence, A. J., Kennedy, A. R., Acta Cryst. E, 61(5) o1509-o1511 (2005). |
Carbamazepine N,N-dimethylformamide solvate |
Lewis, T.
C., Tocher, D. A., Acta Cryst. E, 61(4)
o1052-o1054 (2005). |
Redetermination of adeninium dichloride: the question of centrosymmetry |
Lewis, T.
C., Tocher, D. A., Acta Cryst. E, 61(4)
o1023-o1025 (2005). |
Redetermination of guaninium chloride dihydrate |
| Barnett, S.
A., Hulme, A. T., Tocher, D. A., Acta Cryst. E 61(4):o857-o859
(2005). |
A low-temperature redetermination of metaldehyde |
| Lewis, T.
C., Tocher, D. A., Acta Cryst. E, 60(10)
o1748-o1750 (2004). |
Redetermination of 5,5-dihydroxybarbituric acid trihydrate (alloxan tetrahydrate) |
| Lewis, T.
C., Tocher, D. A., Acta Cryst. E, 60(10)
o1689-1690 (2004). |
5,5-dihydroxybarbituric acid monohydrate (alloxan dihydrate) |
| Hulme, A.
T., Tocher, D. A., Acta Cryst. E, 60(10)
o1781-o1782 (2004). |
5-Fluorouracil-1,4-dioxane (4/1) |
| Hulme, A.
T., Tocher, D. A., Acta Cryst. E, 60(10)
o1783-o1785 (2004). |
5-Fluorouracil-dimethylformamide (2/1) |
| Hulme, A.
T., Tocher, D. A., Acta Cryst. E, 60(10)
o1786-o1787 (2004). |
5-fluorouracil-dimethyl sulfoxide (1/1) |
© UCL Chemistry Department 2022. This page was last updated on 17 August, 2022. If you have any problems with this page please email the WebMaster