Recruiting for UKRI and UK SBS
Scientific Computing
220000I5 Requisition #

Job Title: Computational Chemist
Salary: £39,748 - £44,166 gross per annum*
Banding: UKRI Band E
Location: Daresbury Laboratory- Warrington OR Rutherford Appleton Laboratory- Didcot
Contract Type: 2 x 3 Year Fixed Term Contracts
Hours: Full Time/Part Time (Minimum 22 hours) (We understand the importance of work-life balance, and are happy to discuss the possibility of flexible working with applicants)

*This role is eligible for up to £2000 Role based Allowance gross per annum

About the Hartree Centre

At the Hartree Centre, we want to see UK businesses outperforming their global competitors. We want to grow the economy, create skilled jobs and train people to excel in them. Most of all, we want to keep the UK at the forefront of industrial innovation. We're making all this happen and more by enabling UK industry to fully embrace and integrate the latest digital and cognitive technologies.

We provide collaborative research, innovation and development services that accelerate the application of high-performance computing (HPC), data analytics and artificial intelligence technologies.  By working with us, businesses and research partners can gain a competitive advantage that enables them to produce better outcomes, products and services more quickly and cheaply than through conventional R&D.

We have a technically exciting computing environment, encompassing a wide range of hardware and software technologies.

Reasons our staff enjoy working for us:

  • We’re based at Sci-Tech Daresbury - a lively and dynamic campus bringing together SMEs and leading industry-academic collaborations located in a picturesque semi-rural location with easy access to canal-side and woodland walking.
  • We are less than two miles from the M56 motorway with public transport links and access to Warrington and Runcorn national rail stations. Advice on all aspects of travel to site including car sharing is available at:
  • 30 days annual leave plus 10.5 public and privilege days.
  • Options for flexible or hybrid working patterns are available.
  • Defined benefit pension scheme (employer contribution – currently up to 26%).
  • There are different active sport and social groups across campus with access to an on-site gym for staff.
  • Personal development is key. You will work with your line manager to develop your own Learning and Development plan each year.
  • We value collaborative working across STFC and with our external collaborators such as IBM Research, The University of Liverpool’s Virtual Engineering Centre, Atos, NVIDIA, Unilever and many more.
  • Diversity and inclusion are important to us. UKRI has a corporate policy on Equality and Diversity which is supported by a Diversity Forum and implementation group.

For more information on the rest of our employee benefits, take a look at:

About the Role

We now have an opportunity for 2 Computational Scientist’s with experience in high performance computing (HPC) and data intensive science to join the chemistry & materials team at the STFC Hartree Centre. The team works on a variety of research projects using quantum, atomistic and mesoscale simulation, and has pioneered the deployment of these methods in industrial product design and optimisation. We specialise in applying computer aided formulation and computational chemistry to real industrial problems working with a range of leading companies in industry sectors including home and personal care, agrochemicals and lubricants.

The role will focus on industrially applicable research projects aligned with the Hartree Centre chemistry and materials programme where we are developing data analytics, modelling, and simulation capabilities to address a broad variety of chemical and materials problems at cutting-edge scale and accuracy. Specifically, the successful candidate will be expected to lead the development of our capabilities in modelling and simulation of surfactants, although may become involved in related areas from time to time. 

Other duties include but are not limited to: 

  • Leading and identifying contract R&D opportunities for a range of industry clients by carrying out relevant code development and simulations in the multiple fields of application
  • Attracting new research opportunities and collaborations with external partners including academia and industry
  • Leading the development of modelling capability to extend the capabilities of the current team. This will include planning and guiding the tasks of the team related to this area
  • Actively contributing to the Hartree Centre’s wider programme of work in the area of chemistry and materials, algorithms and software, machine learning and data
  • Conducting high quality, creative individual research
  • Co-ordination of resources to industry deadlines
  • Creating high quality reports detailing the work carried out in projects for industry stakeholders
  • Increasing the team remit through developing new capabilities and areas of expertise applicable to industry challenges 

Successful candidates will be expected to communicate effectively with a range of STFC staff and various academic and industrial partners. There will also be the opportunity for occasional UK and overseas travel to attend meetings, conferences and to deliver presentations to industry partners. 

Person Specification

Suitable candidates will hold a Degree in a relevant STEM subject and will also have demonstrable experience in scientific programming such as Fortran, C++, or scripting such as Python (along with a background working in a Unix/Linux type environment). 

You will have demonstrable experience in leading research using particle-based simulation methods such as DPD, MD, CGMD and MC, and may demonstrate knowledge and prior experience with the application of DFT or other QM based methods. In addition, you will have worked with HPC architectures. The ideal candidate will demonstrate an understanding of how these approaches can be applied to industry challenges.  

We are seeking adaptable scientists who can, and are, interested in applying themselves to multiple areas including writing and running applications for different industrial sectors (e.g. formulation, polymers, composites etc.). You should have a broad interest in multidisciplinary applications. A very high level of drive, enthusiasm and focus on the achievement of goals is anticipated. A desire to work on high paced and highly varied projects is essential.  

Excellent communication and interpersonal skills are required to collaborate effectively with people from diverse scientific backgrounds, along with effective presentational skills to deliver to technical and non-technical audiences.


(Please note the below criteria will be assessed at Shortlisting or Interview stage as indicated)


  • Postgraduate degree (MSc, PhD etc) in a physical science, engineering science, computer science or mathematics OR equivalent experience. 

Experience/Personal Skills & Qualities


  • Demonstrable leadership in the application of particle-based simulation methods (e.g., dissipative particle dynamics, molecular dynamics, Monte Carlo) (S&I) 
  • Demonstrable scientific programming (e.g., Fortran, C, C++) or scripting (e.g, Python) experience (S&I) 
  • A clear vision of the challenges associated with modelling and simulation of surfactants and necessary future research directions (I) 
  • Familiarity working in a Unix/Linux type environment (S&I) 
  • Experience of collaborating with industry (S&I) 
  • Basic knowledge of QM methods in computational chemistry (S&I) Ability to lead and drive industry engagement (I) 
  • Excellent communication skills, both written and oral (S&I) 
  • Good presentational skills and ability to communicate with technical and non-technical audiences (I) 
  • Flexible and independent working; ability to organise and prioritise work based on identified priorities (I) 
  • A conscientious and diligent approach to your work (I) 
  • Advanced problem-solving ability (I) 
  • Evidence of independent working and thinking must be demonstrated (I) 


  • Experience working in a high-performance computing (HPC) environment (S&I) 
  • Collaborating with or as part of a multidiscipline or multi-site team (e.g., within academia and/or industry) (S&I) 
  • Demonstrable evidence of working on projects in a diverse range of application areas (S&I)
  • Project management experience or understanding and working on time limited projects (S&I) 
  • Demonstrable experience in attracting funding (S&I) 
  • Excellent track record of coding, patents, published work (Emphasis will be placed on the quality of the outputs and their ability to influence the field of surfactant modelling rather than the number of publications) (S)  

Special Requirements


  • Flexibility to travel to partner sites (in UK) and present at meetings and workshops (day and occasionally extended trips) 


  • Able to attend overseas conferences 
  • UK driving license 


About The Science and Technology Facilities Council (STFC) 

The STFC is a world-leading multi-disciplinary science organisation where curiosity, blue-skies thinking meets practical, application-led science and engineering. Our goal is to deliver economic, societal, scientific and international benefits to the UK and its people – and more broadly to the world. 

As one of Europe’s largest research organisations, we’re trusted to support, enable and undertake ground-breaking projects in an outstanding diversity of fields. Through world-class facilities and people, we’re driving progressive advances in science, engineering, computing and technology. Our research seeks to understand the Universe from the largest astronomical scales to the tiniest constituents of matter, yet creates impact on a very tangible, human scale. 

For more information about STFC please visit 

You can also visit our careers site 

About UK Research Innovation (UKRI) 

UKRI is an organisation that brings together the seven disciplinary research councils, Research England and Innovate UK. Together, we build an independent organisation with a strong voice and vision ensuring the UK maintains its world-leading position in research and innovation. 

Supporting some of the world’s most exciting and challenging research projects, we develop and operate some of the most remarkable scientific facilities in the world. We are pushing the frontiers of human knowledge through fundamental research and delivering benefits for UK society and the economy through world-class research, skills and business-led innovation. 

More information can be found at  

Choosing to come to work at UKRI means that you will have access to a whole host of benefits from a defined benefit pension scheme, excellent holiday entitlement, access to employee shopping/travel discounts and salary sacrifice cycle to work scheme.  For more details, visit benefits of working for UKRI.

How we support EDI in the workforce 

At UKRI, we believe that everyone has a right to be treated with dignity and respect, and to be provided with equal opportunities to thrive and succeed in an environment that enables them to do so. We also value diversity of thought and experience within inclusive groups, organisations and the wider community. For further information, please visit ‘How we support EDI in the workforce’

Disability Confident Employer

As users of the disability confident scheme, we guarantee to interview all disabled applicants who meet the minimum criteria for the vacancy/ies. We will ensure that individuals with disabilities are provided reasonable accommodation to participate in the job application or interview process, to perform essential job functions, and to receive other benefits and privileges of employment. Please contact us to request accommodation. 

How to apply 

Online applications only preferred for this role. Please submit a CV and covering letter which clearly outlines how you fulfil the criteria specified along with your motivation for UKRI and the role. Ensure that the job reference number is included in the filename description of each document uploaded. Note that failure to address the above criteria or submit an application without a covering letter may result in the application not being considered. Assessment will only be based upon the content of your submitted covering letter and CV and not the ‘experience’ section of the application. 

UKRI seeks to ensure it creates and maintains a system of openness, fairness and inclusion – a collaborative, trusted environment, which is attractive to and accessible to everyone who is interested in developing their career with us. 

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