Computational Scientist - QM/MM Methods

STFC - The Science and Technology Facilities Council - STFC Daresbury Laboratory

Full time 2.5 Years Fixed Term

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.

About The Role

Multiscale methods combining quantum mechanics with classical molecular mechanics (QM/MM) are a state of the art approach to modelling the reactivity of complex chemical systems, ranging from biomolecules to materials catalysis. The importance of QM/MM was acknowledged in the awarding of the 2013 Nobel Prize in Chemistry to its inventors and it continues to grow in popularity as available computational resources increase.

The ChemShell computational chemistry environment is a leading package for QM/MM simulations developed at STFC in collaboration with research groups across the UK and worldwide. A major programme to redevelop ChemShell as an open-source, python-based application has recently been completed and additional funding has been secured to pursue new research directions, including a QM/MM scheme targeting periodic QM codes such as CP2K and CRYSTAL and advanced density embedding techniques for spectroscopic applications with NWChem.

We have a vacancy for a talented computational scientist to join the ChemShell development team led by Tom Keal at Daresbury Laboratory. The role will involve research and development of new methods in ChemShell and associated quantum mechanics codes, together with applications to systems of high topical interest. The post will involve extensive team-working both within the group and with our project partners in academia and industry, with the software development work carried out in close collaboration with the group of Richard Catlow at University College London.

About You

We are looking for an experienced computational scientist with a PhD in a relevant field and a good track record of research including significant contributions to scientific software. A background in computational chemistry is highly desirable, particularly quantum chemical and/or multiscale method developments in codes relevant to our research programme (ChemShell, CP2K, CRYSTAL, NWChem, etc.) or their equivalents. A good understanding of quantum chemistry and QM/MM methodologies is essential to the role.

You will be an expert in both compiled and interpreted programming languages, with experience in the project languages (Python and Fortran 2003) particularly desirable. You will have an appreciation for the challenges of software development in high performance computing environments, and experience of parallel programming is an advantage. You will be able to work independently and as part of a team, and have the excellent verbal and written communication skills needed to work with our collaborators and present your work to other scientists.


An excellent index linked pension scheme, 30 days leave allowance and flexi-time 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. Please also state where you saw this role advertised.

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.

The closing date for applications is 3rd January 2018.

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Northern England