Research Associate in Development of Computational Methods for NanoElectrochemistry

Department of Chemistry, Faculty of Natural Sciences

Salary: £40,858 – £48,340 per annum

Location: White City Campus



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

to 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 April 2023, with the possibility of extension based on mutual agreement and funding availability. It is based at 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 completed their PhD will be appointed as Research Assistant with a salary of £36,045 – £39,183 per annum.

Should you require any further details on the role please contact Dr. Clotilde Cucinotta –


Closing date: 05/07/2021

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