Postdoctoral Researcher in Computing Modelling of Battery Cathode Materials

Corehr; Oxford; On-site; GBP 34,000 - 42,000; Full time

Job summary

A postdoctoral research position is available in the Department of Materials, University of Oxford, on the 3D-CAT project, exploring Li-rich three-dimensional cathode materials and their modelling. The work will investigate structural, redox, transport, and interface properties using density functional theory, molecular dynamics, cluster expansion, and machine learning.

Candidates should have experience in atomistic computer modelling of lithium battery materials or related energy materials and

Qualifications

• Atomistic modelling experience in lithium battery materials and related energy materials.
• Recent track record of peer‑reviewed publications.

Responsibilities

• Conduct computational modelling studies of Li-rich 3D cathode materials and related interfaces.
• Collaborate with synthesis, diffraction and electrochemical groups to integrate modelling with experiments.

Skills

Atomistic modelling

Li battery materials

Machine learning

DFT

Molecular dynamics

Tools

DFT

Molecular dynamics

Job description

UK date and time: 27-September-2026 11:53

Postdoctoral Researcher in Computing Modelling of Battery Cathode Materials

Rex Richards Building, Department of Materials

The Faraday Institution has funded a research consortium project entitled “Accelerated Development of Next Generation Li-Rich 3D Cathode Materials (3D-CAT)”.

This collaborative project between Oxford Materials (Prof Robert House (PI), Prof Saiful Islam, Prof Sir Peter Bruce), and UCL Chemical Engineering (Dr Rhod Jervis) brings together expertise in battery materials synthesis and device fabrication, advanced characterisation and materials modelling.

The overall ambition for this project is to carry out multidisciplinary research that will explore Li-rich three-dimensional cathodes free from Co and Ni and with energy densities exceeding LMFP and competitive with NMC.

A postdoctoral research position is now available on this 3D-CAT project in the area of computer modelling and materials design of lithium battery cathodes within the group of Professor Saiful Islam in the Department of Materials at the University of Oxford. The research programme at Oxford will investigate structural, redox, transport, and interface properties of Li-rich three-dimensional materials (including disordered rock salts) for lithium battery cathodes using advanced computational techniques based on density functional theory, molecular dynamics, cluster expansion, and machine learning.

This work will have strong links to the experimental synthesis, diffraction and electrochemical work performed in the overall project.

Previous experience in atomistic computer modelling of lithium battery materials or related energy materials and a recent track record of peer-reviewed publications are essential.

The position is available from 1st December 2026 or shortly thereafter and ends on 30th September 2028.

Group website with research details:

Prof Saiful Islam: https://www.materials.ox.ac.uk/peoplepages/islam.html