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Upcoming PostDoc Opportunity

Title: Pushing the limits of computational chemical discovery of hybrid inorganic-organic materials

Project: This project aims to develop a transferable and accurate Density-Functional Tight-Binding method to study metal-organic interfaces and molecular adsorption at metal surfaces and nanoclusters. Using heuristic optimisation and machine learning, the candidate will develop a method that can accurately map the accuracy of dispersion-corrected Density Functional Theory calculations onto the DFTB method, which will enable calculations at much larger time and length scales. This method will be employed to study adsorption and desorption dynamics at surfaces, surface photocatalysis and electrochemical reactions.

How to Apply:

Please direct informal inquiries and requests for further information to Dr. Reinhard Maurer (r.maurer .at.

The formal application process will start in a few weeks. Informal inquiries are highly encouraged beforehand.

PhD Studentship – for EU/UK citizens

Computational characterization of donor-acceptor polymer properties for solar cell applications

Project: A Ph.D. studentship is available with a start date in October 2018. This project is in collaboration with experimental colleagues at the University of Warwick (Prof. David Haddleton, Prof. Giovanni Costantini) and with Merck Chemicals Ltd. as an industrial collaborator. The student will work in close collaboration with these project partners to provide a computational prediction of optoelectronic properties of donor-acceptor polymers that are used in organic solar cell applications and to simulate the structure and donor-acceptor properties of selected polymers adsorbed at metallic contacts to support the sub-monomeric structural characterization and sequencing of conjugated polymers by scanning probe microscopy and spectroscopy. The first task will guide the actual synthesis of new materials, the second task will guide the molecular characterization of newly synthesized materials. The successful candidate will apply a range of computational methods including Density Functional Theory, global optimization, and ab‐initio molecular dynamics and will be trained in state-of-the-art computational materials modelling techniques and the use of national-scale high-performance computing infrastructure.

Requirements: This studentship is open to UK/EU citizens (fees paid, plus tax-free stipend - currently £ 14,777 per annum) and is funded via the EPSRC National Productivity Investment Fund. The candidate should have an Honours/Masters in chemistry, physics, or a related discipline. Prior experience in quantum chemistry and software development (e.g. Python) is desirable, but not essential. The successful candidate will be extensively trained in highly career-relevant molecular modeling and data analytics methods.

How to Apply:
Please, direct informal inquiries and requests for further information to Dr. Reinhard Maurer (r.maurer .at.
Please include your CV and a brief explanation of your interests in the research area of the studentship.

Download a PDF project summary

Group Openings

Applications from students interested in research at the Master's, PhD and PostDoc level are always welcome.

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