Research Guides

Diffraction plays a crucial role in chemistry by enabling the accurate determination of three-dimensional atomic resolution structure of molecules and materials. Furthermore, these insights can lead to new approaches to controlling physical properties of materials including sensors, catalysts, pharmaceutical materials and energy storage materials.

Developing experimental and computational methods in X-ray and neutron diffraction. Application of new experimental procedures, tools and models can enhance our ability to characterise the crystalline solid-state and extract information from experimental data. Many features in the crystallographic analysis package, CRYSTALS, are often tested and developed during student projects.

Cheminformatics of materials. Finding patterns and rules within databases of crystal structures can lead to ideas for the construction of novel materials. A crucial step in searching for these patterns is finding a suitable representation of a molecule (a set of descriptors) which capture properties that are correlated with the properties of interest in the material. Our research into the propensity of molecules to form crystals ("Will it Crystallise?") uses a set of cheminformatics descriptors more commonly used in the field of drug discovery and applies them to a materials chemistry problem.

Undergraduate Part II. A range of part II projects for Oxford undergraduate Chemistry students are available in the group for the academic year 2017/2018 for students interested in almost any kind of chemistry. Email Richard Cooper or visit the group in Chemical Crystallography in the CRL basement laboratory for information. An overview of some potential projects is available on the Chem. Cryst. webpages.

The group is based alongside the X-ray Crystallography Facility in the basement of the Chemistry Research Laboratory.

Visit the group web pages for more information.

Will They Co-crystallize? (2017) J.G.P. Wicker, L.M. Crowley, O. Robshaw, E.J. Little, S. Stokes, R.I. Cooper and S.E. Lawrence, CrystEngComm, 2017, 19, 5336 – 5340

A publicly available crystallisation data set and its application in machine learning (2017) M. Pillong, C. Marx,  P. Piechon, J. G. P. Wicker, R. I. Cooper and  T. Wagner, CrystEngComm, 19, 3737-3745

Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor (2016) J.G.P. Wicker and R.I. Cooper, J. Chem. Inf. Model., 56 (12), 2347–2352 

Why direct and post-refinement determinations of absolute structure may give different results (2016) D.J. Watkin and R.I. Cooper Acta. Cryst. B72.

Report on the sixth blind test of organic crystal structure prediction methods (2016) A. M. Reilly, R. I. Cooper, C. S. Adjiman, S. Bhattacharya, A. D. Boese, J. G. Brandenburg, P. J. Bygrave, R. Bylsma, J. E. Campbell, R. Car, D. H. Case, R. Chadha, J. C. Cole, K. Cosburn, H. M. Cuppen, F. Curtis, G. M. Day, R. A. DiStasio Jr, A. Dzyabchenko, B. P. van Eijck, D. M. Elking, J. A. van den Ende, J. C. Facelli, M. B. Ferraro, L. Fusti-Molnar, C.-A. Gatsiou, T. S. Gee, R. de Gelder, L. M. Ghiringhelli, H. Goto, S. Grimme, R. Guo, D. W. M. Hofmann, J. Hoja, R. K. Hylton, L. Iuzzolino, W. Jankiewicz, D. T. de Jong, J. Kendrick, N. J. J. de Klerk, H.-Y. Ko, L. N. Kuleshova, X. Li, S. Lohani, F. J. J. Leusen, A. M. Lund, J. Lv, Y. Ma, N. Marom, A. E. Masunov, P. McCabe, D. P. McMahon, H. Meekes, M. P. Metz, A. J. Misquitta, S. Mohamed, B. Monserrat, R. J. Needs, M. A. Neumann, J. Nyman, S. Obata, H. Oberhofer, A. R. Oganov, A. M. Orendt, G. I. Pagola, C. C. Pantelides, C. J. Pickard, R. Podeszwa, L. S. Price, S. L. Price, A. Pulido, M. G. Read, K. Reuter, E. Schneider, C. Schober, G. P. Shields, P. Singh, I. J. Sugden, K. Szalewicz, C. R. Taylor, A. Tkatchenko, M. E. Tuckerman, F. Vacarro, M. Vasileiadis, A. Vazquez-Mayagoitia, L. Vogt, Y. Wang, R. E. Watson, G. A. de Wijs, J. Yang, Q. Zhu and C. R. Groom Acta. Cryst. B 72(4), 439-459.

Absolute structure determination using CRYSTALS (2016) R.I. Cooper, D.J. Watkin and H.D. Flack Acta. Cryst. C72, 261-267.

Crystal structures of increasingly large molecules: meeting the challenges with CRYSTALS software (2015) P. Parois, R.I. Cooper & A.L. Thompson Chemistry Central Journal 2015, 9:30

Will it crystallise? Predicting crystallinity of molecular materials (2015) J.G.P. Wicker and R.I. Cooper CrystEngComm 17, 1927-1934.

DetOx: A Program for Determining Anomalous Scattering Factors of Mixed-Oxidation-State Species (2013) K.J. Sutton, S.A. Barnett, K.E. Christensen, H. Nowell, A.L. Thompson, D.R. Allan and R.I. Cooper J. Sync. Rad. 20, 200–204.

CRYSTALS Enhancements: Asymmetric Restraints (2012) R. I. Cooper, A. Thorn and D. J. Watkin J. Appl. Cryst., 45, 1057–1060.

Applications of Leverage Analysis in Structure Refinement (2012) S. Parsons, T. Wagner, O. Presly, P. A. Wood and R. I. Cooper J Appl. Cryst., 45, 417-429.

CRYSTALS enhancements: dealing with hydrogen atoms in refinement (2010) R. I. Cooper, A. L. Thompson and D. J. Watkin  J. Appl. Cryst. 43, 1100-1107.

ElectroShape: fast molecular similarity calculations incorporating shape, chirality and electrostatics (2010) M. S. Armstrong, G. M. Morris, P. W. Finn, R. Sharma, L. Moretti, R. I. Cooper and W. G. Richards.  Journal of Computer-Aided Molecular Design 24(9), 789-801.

Structure matching: measures of similarity and pseudosymmetry (2006) A. Collins, R. I. Cooper & D. J. Watkin.  J. Appl. Cryst. 39, 842-849.

Retrieval of Crystallographically-Derived Molecular Geometry Information (2004) I. J. Bruno, J. C. Cole, M. Kessler, J. Luo, W. D. S. Motherwell, L. H. Purkis, B. R. Smith, R. Taylor, R. I. Cooper, S. E. Harris and A. G. Orpen (2004).  J. Chem. Inf. Comput. Sci., 44(6), 2133–2144.

Refinement of the structure of β-U4O9 (2004) R. I. Cooper & B. T. M. Willis. Acta Cryst. A60, 322-325.

CRYSTALS Enhancements: Refinement of Atoms Continuously Disordered Along a Line, on a Ring or on the Surface of a Sphere (2004) L. Schröder, D. J. Watkin, A. Cousson, R. I. Cooper and W. Paulus. J. Appl. Cryst., 37, 545-550.

CRYSTALS version 12: software for guided crystal structure analysis (2003) P. W. Betteridge, J. R. Carruthers, R. I. Cooper, K. Prout and D. J. Watkin,  Journal of Applied Crystallography, 36, 1487.

The derivation of non-merohedral twin laws during refinement by analysis of poorly fitting intensity data and the refinement of non-merohedrally twinned crystal structures in the program CRYSTALS. (2002) R. I. Cooper, R. O. Gould, S. Parsons & D. J. Watkin.  J. Appl. Cryst. 35, 168-174.