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PhD in Computational Chemistry: Understanding the effect of aggregation in light-emitting organic crystals

Project Description

A PhD position is available to start in January/February 2020 at Queen Mary University of London (QMUL) in the Crespo-Otero group (, to work on the project “Understanding the effect of aggregation in light-emitting organic crystals”.

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.

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.

Project Details

The student will explore a series of organic crystals displaying high-yield phosphorescence and investigate the photochemical deactivation mechanisms. An in-depth research of the crystal structures will inform about crystallisation patterns, size and shape of cavities and intermolecular interactions and correlate them with the photochemical mechanisms. Several mechanisms will be explored with a particular focus on the role of triplet states and electron transfer. Based on these results, structure property-relationships with implications for material design will be proposed. Because of the lack of computational methods to investigate excited state processes in molecular aggregates, this project will have a strong method development component aiming at creating new software, which will be used for the study of the model crystals.


Applications are invited from highly motivated candidates with or expecting to receive a masters degree in an area relevant to the project, such a computational chemistry, physics and/or materials science. Previous experience in code development is highly desirable but not a prerequisite.

Applicants from outside of the UK are required to provide evidence of their English language ability. Please see our English language requirements page for details:


Potential candidates should contact Dr. Rachel Crespo-Otero () including a CV, a statement of purpose and the contact details of two academic references. Formal applications must be submitted through our online form by the 19th November 2019.

The School of Biological and Chemical Sciences is committed to promoting diversity in science; we have been awarded an Athena Swan Bronze Award. We positively welcome applications from underrepresented groups.

Funding Notes

This studentship is open to UK/EU applicants and is funded by the Leverhulme Trust. It will cover tuition fees, and provide an annual tax-free maintenance allowance for 3 years at the Research Council rate (£17,009 in 2019/20).

How good is research at Queen Mary University of London in Chemistry?

FTE Category A staff submitted: 14.00

Research output data provided by the Research Excellence Framework (REF)

Click here to see the results for all UK universities

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