PhD Studentship Computational Chemistry at Queen Mary University of London

10 January 2020

A funded PhD student position (3.5 years) is available starting in Autumn 2020 at the Department of Chemistry, Queen Mary University related to the project "Computational Design of Metal-Carbonaceous Catalysts for the CO2 Transformation into Added-Value Chemicals".

Deadline for application: 31st January 2020.

Project Details
The development of catalysts to convert carbon dioxide (CO2) into value-added chemicals has the potential to not only mitigate the high atmospheric CO2 concentration but also produce renewable fuels to relieve the shortage of energy. The task is challenging due to the inherent inertness of the CO2 molecule. The aim of this PhD project is the discovery of novel metal carbonaceous materials for the electrocatalytic reduction of CO2. The successful applicant will develop and apply computational chemistry approaches, based on quantum mechanical and molecular dynamics methods, to quantify the role of the metal centre, functional groups & nanoconfinement, on the catalytic conversion of CO2 into a targeted hydrocarbon molecule. The student will work within the School of Biological and Chemical Sciences at Queen Mary under the direct supervision of Dr Devis Di Tommaso ( ) and Dr Rachel Crespo-Otero ( ) but will also collaborate closely with the experimental project partners at Tohoku University (Japan).

Applications are invited from outstanding candidates with or expecting to receive a first or upper-second class honours degree and a masters degree in an area relevant to the project: Computational Chemistry, Physical Chemistry, Physics or Materials Science. A masters degree is desirable. The successful applicant will demonstrate strong interest and self-motivation in chemical modelling and the ability to think analytically and creatively. An inquiring and rigorous approach to research, as well as good team-working and communication skills (both presentation and written English), is essential. Good mathematical knowledge and experience in computational research is essential.

Funding Notes
This studentship is open to UK applicants. EU and applicants of other nationalities may apply provided they meet the criteria for established UK residency. The studentship is funded by EPSRC. It will cover tuition fees, and provide an annual tax-free maintenance allowance for 3.5 years at the Research Council rate (£17,009 in 2019/20).

Research Environment
The School of Biological and Chemical Sciences at Queen Mary is one of the UK’s elite research centres, according to the 2014 Research Excellence Framework (REF). We offer a multi-disciplinary research environment and have approximately 160 PhD students working on projects in the biological, chemical and psychological sciences. Our students have access to a variety of research facilities supported by experienced staff, as well as a range of student support services.
The Computational Chemistry labs led by Di Tommaso and Crespo-Otero are two active research group based in the School of Biological and Chemical Sciences at Queen Mary University of London. Our groups are members of the interdisciplinary Materials Research Institute that brings together a wide range of expertise from Queen Mary based academics with interest in materials research We are also active members of London’s Thomas Young Centre for the Theory and Simulation of Materials. Our main research focus is centred on the application and development of computational chemistry methods to solve challenging problems from biology and materials science.

Training and Development
Our PhD students become part of Queen Mary’s Doctoral College which provides training and development opportunities, advice on funding, and financial support for research. Our students also have access to a Researcher Development Programme designed to help recognise and develop key skills and attributes needed to effectively manage research, and to prepare and plan for the next stages of their career.
Work will be carried out in the Theoretical and Computational Chemistry Lab housed in the state-of-the-art Joseph Priestley building, where the student will be equipped with a high-performance workstation and given access to institutional and national supercomputing facilities. The Queen Mary computational chemistry community is also part of the Thomas Young Centre (, which brings together around 100 research groups from four London Colleges (Queen Mary, Imperial College, King’s College and University College). The TYC represents arguably the highest concentration of computational materials scientists anywhere in Europe, and provides exceptional opportunities for collaboration, networking and training.

[1] Water oxidation catalysed by quantum-sized BiVO4, L. del Olmo, M. Dommett, I. H. Oevreeide, A. Walsh, D. Di Tommaso, R. Crespo-Otero, J. Mater. Chem. A, 2018, 6, 24965.
[2] Electrostatic Embedding Schemes for Photochemistry in Molecular Crystals. Rivera, M.; Dommett, M.; and Crespo-Otero, R., J. Chem. Theory Comp., 2019, 15, 2504.
[3] Synthesis of ordered carbonaceous frameworks from organic crystals. H. Nishihara, T. Hirota, K. Matsuura, M. Ohwada, N. Hoshino, T. Akutagawa, T. Higuchi, H. Jinnai, Y. Koseki, H. Kasai, Y. Matsuo, J. Maruyama, Y. Hayasaka, H. Konaka, Y. Yamada, S. Yamaguchi, K. Kamiya, T. Kamimura, H. Nobukuni, F. Tani, Nat. Commun., 2017, 8, 109.
Contact:Dr Devis Di Tommaso