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Date: Fri Dec 8 09:55:51 2017
Subject: 17.12.08 Computational Scientist - QM/MM Methods, STFC Daresbury Laboratory, Daresbury, Cheshire, UK
Salary: 38,915 to 43,072 GBP (dependent upon qualifications and experience 
and including annual allowance)
Hours: Full Time
Contract Type: Fixed Term (2.5 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.

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 

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 

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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