Portrait of Dr David Cooke Dr David Cooke

d.j.cooke@hud.ac.uk | 01484 472703


I took up my current position in 2007. Prior to this I completed a PhD in Computational Solid State Chemistry with Prof SC Parker before undertaking postdoctoral research in Bath and in the Materials Science department in Cambridge, where I was part of a consortium modelling the interface of biological molecules with mineral surfaces.

In addition to teaching physical chemistry, I am actively involved in researching many aspects of solid state chemistry, particularly mineral surfaces, using computer modelling techniques as part of the Catalysis Research Centre in the Department of Chemical and Biological Sciences.

Research and Scholarship

Computational Solid State Chemistry

We use computational models to simulate the structure and stability of materials at the atomic level. These calculations are based on the Born Model of Solids and Molecular Mechanics force fields.

In such a model the forces are dominated by the long range electrostatic interactions, but the model also includes short range, van der Waals attractions, electron . electron repulsions and polarisability. Modelling provides a complementary approach to experiment by making predictions for future experiments and by interpreting existing data.

Bulk and Surface Defects

Crystals are rarely pure. Understanding how defects behave gives us an insight into the important physics and chemistry. Calculating the stability of bulk defects tells us the likely macro structure of the material and enables us to determine properties such as ion diffusion. Modelling can predict the optimum concentration of impurities on a surface.


Understanding how two phases interact makes it possible to predict new mechanisms for mineral growth. Organic molecules can cause crystals to grow in elaborate shapes. Modelling enables us to begin to understand the processes involved.

Crystal Growth

Being able to grow crystals in new, safer and greener ways is the focus of an important area of research. For example, the presence of a template causes the resulting crystal to be a particular shape. Modelling how nano particles aggregation gives us an insight into crystal nucleation.

Materials modelling is at its most powerful when the problem being considered is of direct interest to experiment. Consequently much of my research involves direct collaboration with related experimentalists both in the UK, internationally and, most importantly, within the Catalysis Research Centre in collaboration with Prof Brown and Dr Lamont.

Publications and Other Research Outputs


Scattergood, P., Khushnood, U., Tariq, A., Cooke, D., Rice, C. and Elliott, P. (2016) ‘Photochemistry of [Ru(pytz)(btz)2]2+and Characterization of a ?1-btz Ligand-Loss IntermediateInorganic Chemistry , 55 (15), pp. 7787-7796. ISSN 0020-1669

Venters, C., Griffiths, M., Holmes, V., Ward, R. and Cooke, D. (2016) ‘The Nebuchadnezzar effect: Dreaming of sustainable software through sustainable software architecturesJournal of Open Research Software . ISSN 2049-9647


Rawlings, A., Bramble, J., Tang, A., Somner, L., Monnington, A., Cooke, D., McPherson, M., Tomlinson, D. and Staniland, S. (2015) ‘Phage display selected magnetite interacting Adhirons for shape controlled nanoparticle synthesisChemical Science , 6, pp. 5586-5594. ISSN 2041-6520


Gebhardt, P., Pattison, S., Ren, Z., Cooke, D., Elliott, J. and Eder, D. (2014) ‘Crystal engineering of zeolites with grapheneNanoscale (13). ISSN 2040-3364


Cooke, D., Cross, J., Fennessy, R., Harding, L., Rice, C. and Slater, C. (2013) ‘Steric control of the formation of dinuclear double helicate and dinuclear meso-helicate assembliesChemical Communications , 49 (71), pp. 7785-7787. ISSN 1359-7345

Monnington, A. and Cooke, D. (2013) ‘Understanding Magnetite Biomineralisation: The Effect of Short Amino Acid Sequences on the {100} and the {111} SurfaceMRS Proceedings , 1498, pp. 239-245. ISSN 1946-4274


Martin, P., Cooke, D. and Cywinski, R. (2012) ‘A molecular dynamics study of the thermal properties of thorium oxideJournal of Applied Physics , 112 (7), p. 073507. ISSN 0021-8979

Kureshi, I., Holmes, V. and Cooke, D. (2012) ‘Robust Mouldable Scheduling Using Application Benchmarking For Elastic Enviornments’. In: Local Proceedings of BCI 2012 5th Balkan Conference in Informatics. Novi Sad, Serbia: University of Novi Sad, Serbia. pp. 51-57.


Robinson, L., Cooke, D. and Elliott, P. (2011) ‘Theoretical investigation of the scope of sequential ligand tuning using a bifunctional scorpionate tris(1,2,4-triazolyl)borate-based architectureJournal of Organometallic Chemistry , 696 (13), pp. 2580-2583. ISSN 0022-328X


Sand, K., Yang, M., Makovicky, E., Cooke, D., Hassenkam, T., Bechgaard, K. and Stipp, S. (2010) ‘Binding of Ethanol on Calcite: The Role of the OH Bond and Its Relevance to BiomineralizationLangmuir , 26 (19), pp. 15239-15247. ISSN 0743-7463

Cooke, D., Gray, R., Sand, K., Stipp, S. and Elliott, J. (2010) ‘Interaction of Ethanol and Water with the {104} Surface of CalciteLangmuir , 26 (18), pp. 14520-14529. ISSN 0743-7463

Cooke, D., Eder, D. and Elliott, J. (2010) ‘Role of Benzyl Alcohol in Controlling the Growth of TiO2 on Carbon NanotubesThe Journal of Physical Chemistry C , 114 (6), pp. 2462-2470. ISSN 1932-7447


Sand, K., Cooke, D., Hassenkam, T., Yang, M., Makovicky, E., Bechgaard, K. and Stipp, S. (2009) ‘The influence of ethanol adsorption on the {10¯14} calcite surfaceGeochimica et Cosmochimica Acta , 73 (13, Su), p. A1152. ISSN 0046-564X

Gray, R. and Cooke, D. (2009) ‘Computer modelling of the interface between alcohols and the (10.4) calcite surfaceGeochimica et Cosmochimica Acta , 73 (13, Su), p. A463. ISSN 0046-564X

Cooke, D. and Elliott, J. (2009) ‘Atomistic simulation of the crystallisation and growth of calcium carbonate nano-particlesGeochimica et Cosmochimica Acta , 73 (13, Su), p. A241. ISSN 0046-564X


Sand, K., Stipp, S., Hassenkam, T., Yang, M., Cooke, D. and Makovicky, E. (2008) ‘Ethanol adsorption on the {10¯14} calcite surface: preliminary observations with atomic force microscopyMineralogical Magazine , 72 (1), pp. 353-357. ISSN 0026461X


Cooke, D. and Elliott, J. (2007) ‘Atomistic simulations of calcite nanoparticles and their interaction with waterThe Journal of Chemical Physics , 127 (10), pp. 104706-104711. ISSN 00219606

Freeman, C. and Cooke, D. (2007) ‘New Forcefields for Modeling Biomineralization ProcessesJournal of Physical Chemistry C , 111 (32), pp. 11943-11951. ISSN 19327447


Cooke, D (2006) ‘Surface structure of (100) and (110) surfaces of ZnO with Density functional theory and atomistic simulationThe Journal of Physical Chemistry B , 110 (15), pp. 7985-7991. ISSN 15206106

Spagnoli, D. and Cooke, D. (2006) ‘Molecular dynamics simulations of the interaction between the surfaces of polar solids and aqueous solutionsJournal of Materials Chemistry , 16 (20), pp. 1997-2002. ISSN 09599428

Research Degree Supervision

Developing new composites for Bio medical applications

Hydroxy-apatite (HA) has long been used as replacement bone because of its similarity in composition to bone. However its mechanical properties are inadequate and consequently there is a need to develop new materials which maintain the bioactivity of HA whilst increasing its mechanical strength. In this project we will use computer modelling to investigate the suitability of potential composite materials.

Atomistic simulation of fast ion conduction

Many inorganic materials conduct an electric current in the solid sate because one or more of the ions is capable of diffusing rapidly through the system. We will use MD simulations to study how the choice of dopant cation affects the rate of conduction as a first step to designing new solid oxide fuel cell materials.

Simulating the surface structure of materials

Understanding how impurtities interact with the surfaces of materials can enable us to investigate problems including, how heavy metal pollutants interact with the major components of soil, how organic molecules can control the growth of minerals to designing new catalytic materials.

In this project we will use a combination of atomistic and ab-initio technques to make an important contribution to this area of science.

Atomistic simulation of dissolution and growth processes

There are many examples in nature minerals with the same composition, grow in completely different ways depending on their chemical surroundings. In this project we will investigate how the presence of various impurities affects stability and use this information to propose potential new growth mechanisms.

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