Research Associate in Development of Computational Methods for NanoElectrochemistry
Imperial College London Department of Chemistry
United Kingdom

Job summary

A postdoctoral position is available in the Computational NanoElectrochemistry group at Imperial College London, in collaboration with the National Physics Laboratory (NPL), UK and University of Zurich (UZH), Switzerland, CH. This post is funded through the EPSRC project https://gow.epsrc.ukri.org/NGBOViewGrant.aspx?GrantRef=EP/P033555/1 We will develop and apply new theoretical and computational methodologies for the ab-initio modelling of...

Job listing information

  • Reference NAT00904
  • Date posted 19 April 2021
  • Closing date 19 May 2021

Key information about the role

  • Location White City Campus (map)
  • Position type Full time, fixed term
  • Salary £40,858 – £48,340 plus benefits
  • Department Department of Chemistry
  • Category Researcher / Non Clinical Researcher

Job description

Job summary

A postdoctoral position is available in the Computational NanoElectrochemistry group at Imperial College London, in collaboration with the National Physics Laboratory (NPL), UK and University of Zurich (UZH), Switzerland, CH.

This post is funded through the EPSRC project https://gow.epsrc.ukri.org/NGBOViewGrant.aspx?GrantRef=EP/P033555/1

We will develop and apply new theoretical and computational methodologies for the ab-initio modelling of electrochemical (EC) materials and processes under operating conditions.

Your will work to enable a grand-canonical, dynamical modelling from first principles of the EC environment under applied potential and/or in the presence of electric currents. The key initial task will be to implement current induced forces in CP2K code, which will be achieved by interfacing DFT based MD, as implemented in CP2K code, and NEGF methodologies for molecular electronics, as implemented in CP2K and in Smeagol code. The project may include work on additional fundamental theoretical and computational aspects of non-equilibrium molecular dynamics.

Duties and responsibilities

    • To develop the computational tools and methodologies to perform grand-canonical MD under bias, as agreed with the lead investigator; key initial task will be interfacing the Smeagol and CP2K codes, in collaboration with the main developers of these codes at NPL (UK) and UZH (CH).
    • To support the other members of the team in the use of the developed software within their sub-projects.
    • To assist the lead investigator in the supervision of the other members of the team.
    • To take initiative in the planning of the research, in collaboration with and within the research area agreed with the lead investigator.
    • To travel, as required, for meetings with actual and potential collaborators, and to attend conferences and training workshops.

Essential requirements

    • A PhD (or equivalent) in physics, chemistry or related discipline.
    • A strong background in fundamental physics and chemistry, electronic structure theory and DFT based approaches to model materials.
    • Experience of parallel programming in Fortran/C++ for distributed computing (e.g. MPI) and/or shared memory (e.g. OpenMP) architectures for scientific software development.
    • Knowledge and/or experience in applying or developing DFT based MD.
    • Knowledge and/or experience in applying or developing methods for molecular electronics.
    • Excellent written and verbal communication skills.
    • Ability to work as part of a team.
    • Ability to develop and apply new concepts.
    • Independence and creative approach to problem solving.

Further information

The post is full-time and fixed term until 30 April 2023, with the possibility of extension based on mutual agreement and funding availability. It is based at the White City Campus, and we are looking to fill the role as soon as possible.

We offer an international, outstanding scientific environment, the possibility to mature into a leader in computational electrochemistry with a unique multidisciplinary expertise, participation in international conferences, training, and the possibility to collaborate with experimental and theoretical groups.

*Candidates who have not yet been officially awarded their PhD will be appointed as a Research Assistant within the salary range £36,045 - £39,183 per annum.

Should you require any further details on the role please contact Dr. Clotilde Cucinotta - c.cucinotta@imperial.ac.uk.

The College is a proud signatory to the San-Francisco Declaration on Research Assessment (DORA), which means that in hiring and promotion decisions, we evaluate applicants on the quality of their work, not the journal impact factor where it is published. For more information, see https://www.imperial.ac.uk/research-and-innovation/about-imperial-research/research-evaluation/

The College believes that the use of animals in research is vital to improve human and animal health and welfare. Animals may only be used in research programmes where their use is shown to be necessary for developing new treatments and making medical advances. Imperial is committed to ensuring that, in cases where this research is deemed essential, all animals in the College’s care are treated with full respect, and that all staff involved with this work show due consideration at every level.

http://www.imperial.ac.uk/research-and-innovation/about-imperial-research/research-integrity/animal-research

Committed to equality and valuing diversity, we are an Athena SWAN Silver Award winner, a Stonewall Diversity Champion, a Disability Confident Employer and work in partnership with GIRES to promote respect for trans people.


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