Postdoctoral Positions in Development of Computational Methods and  Applications for NanoElectrochemistry

Applications are invited for two post-doctoral research associate positions in the group of Dr. Clotilde Cucinotta in the Department of  Chemistry at the Imperial College London, UK.

The posts are funded through a prestigious multidisciplinary EPSRC Fellowship project, to develop and apply new theoretical and computational methodologies for the ab-initio simulation of electrochemical materials and processes at the nanoscale, under  operating conditions.

We aim to fulfil three intimately related theoretical and  computational challenges: (i) developing the tools to enable grand canonical modelling of EC transformations, facing the challenges posed by the combined control of currents, forces and the EC potential in a simulation; apply the developed methodologies to study (ii)  fundamental electro-catalytic phenomena at electrified interfaces, as found in corrosion and water splitting, as well as (iii) fundamental current/bias induced effects at nano-interfaces, such as
electromigration, electromechanic phenomena and redox/resistive switching.

Postdoc n. 1 – Research associate in development of computational methods for nanoelectrochemistry
Reference: NAT00416
Closing date: 15 May 2019
Salary Range: £37,486 – £46,499 + benefits (depending on skills and experience)
Duration: Two years, renewable up to 4 years
Essential requirements: Experience in parallel programming in Fortran/C++ for scientific software development, experience and knowledge of condensed matter simulation methods, electronic structure theory and/or molecular dynamics methodologies.

You will work on code and methods developments at the boundaries between electrochemistry and molecular electronics. The key initial task will be the implementation of an interface between the CP2K linear-scaling DFT program and Smeagol code for electron transport. The subsequent task is to enable the calculation of current/bias induced forces, which will be used to perform grand canonical MD under current/bias on electrochemical systems in operation. The project may include work on fundamental theoretical and computational aspects of non-equilibrium molecular dynamics. You will be closely interacting with the main developers of Smeagol and CP2K codes at the National Physics Laboratory in London and UZH, in Zurich, CH.

Applications for this post should be made via the Imperial College jobs page:

Postdoc n. 2 – Research associate in computational modelling of electrochemical interfaces at the nanoscale
Reference: NAT00449
Closing date: 11 June 2019
Salary Range: £37,486 – £46,499 + benefits (depending on skills and
Duration: Two years, renewable up to 4 years
Essential requirements: In-depth prior knowledge of condensed matter simulation methods, electronic structure theory and/or molecular dynamics techniques. Having very good programming skills will be considered an advantage.

You will focus on applying and developing novel theoretical and computational methodology based on first principles to understand fundamental electro-catalytic phenomena at electrified interfaces of interest for energy and nanotechnology. You will use a combination of state of the art and newly developed techniques, including ab initio
molecular dynamics and potential / free energy techniques. You will also benchmark and pioneer the non-equilibrium MD methods which are being developed within the group and may carry out minor implementation activities. The project may be carried out in
collaboration with experimental groups, for instance within the Energy Futures Lab and the Grantham institute.

Applications for this post should be made via the Imperial College jobs page:

The posts will be supported by significant high-performance computing resources and funding to allow conference travel and career development. All the team members and project partners will be closely interacting; the development of collaborations with experimentalists is possible and strongly encouraged.

Informal enquiries should be addressed to Dr. Clotilde Cucinotta, email: