Computational Scientist in Atomistic Modelling

STFC - The Science and Technology Facilities Council

Fixed Term - 3 years

About Us

The Science and Technology Facilities Council (STFC) is one of Europe’s largest research organisations. We’re trusted to support, enable and undertake pioneering projects in an amazing diversity of fields. Through world-class facilities and people, we’re driving ground-breaking advances in science and technology.

The Computational Chemistry Group at STFC develops and applies theories and software that enables us and others to use atomistic modelling in order to understand materials science, biology, chemistry and particle physics. Our software packages run on powerful computers researching many of today’s societal challenges such as the production of nuclear and solar energy, exploring materials for hydrogen powered cars and the materials used in the next generation of computers.

About The Role

We are now offering an exciting research position into dye sensitised solar cell materials, which is a collaborative project involving STFC, Swansea, Glasgow and Cardiff Universities. Extended cross site visits, sharing and presenting of results and ideas are an integral part of the job role.

The main objective of this project is to use computational chemistry techniques such as quantum mechanical and force field methods to explore dye sensitised solar cell materials at the electronic and molecular level. The details of the constituents of the materials will be provided by our experimental partners and together we are trying to combine the understanding gained from atomistic modelling and experiments in order to accelerate the development of more efficient dye sensitised solar cell materials.

Your primary role will be to carry out computational calculations on our High Performance Computing facilities, including the following:

  • Setting up realistic representations of experimental systems (different surfaces, dye molecules, solvents etc.)
  • Analysing the above generated data and converting them into a working hypothesis about the cause and reason for the experimentally observed results
  • Analysis of large data sets by methods such as machine learning, and integration of data analytics and simulations results to produce new insight.

About You

It is essential that you have a BSc or equivalent degree in a relevant subject (Physics, Chemistry, Material Science, Life Sciences), also a PhD or equivalent in a relevant branch of Physical Sciences (computational physics, chemistry, materials science or life sciences), on a topic relevant to atomistic quantum-mechanical and/or classical modelling of condensed matter.

You must be able to demonstrate experience of scientific computing skills and ensure you have experience of using atomistic quantum mechanical and/or classical modelling codes. Excellent knowledge of the science of condensed matter is also required for this role.

You will have advanced problem solving abilities and a conscientious and diligent approach to work.


An exceptional index linked pension scheme, 30 days leave allowance and flexible working are offered.

Full details of offered benefits can be found on STFC’s careers pages (

To Apply

Applicants are required to include a cover letter outlining their suitability for this role.

Applications are handled by UK SBS; to apply please visit our job board at Applicants who are unable to apply online should contact us by telephone on +44 (0)1793 867000.

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Northern England