Computational materials researcher working on point defects, electronic structure, spectroscopy and energy materials.
I am a Research Fellow in the School of Chemistry at the University of Birmingham. My work uses first-principles modelling to understand how defects, dopants, charge localisation and ion migration control the behaviour of functional materials, particularly battery electrodes.
- Point defects & defect thermodynamics
- DFT, charge localisation
- Ion migration and coupled ion-electron transport
- Spectroscopy from atomistic models
- Sodium-ion and lithium-ion battery materials
- Machine learning for atomistic modelling
- Reproducible scientific software and HPC workflows
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AIforDefects — AI-Accelerated Defect Modelling for Materials Design
Developing scalable high-throughput workflows for point-defect calculations and contributing to a curated, multi-fidelity defect dataset for training machine-learning surrogate and generative models. -
Defect spectroscopy
Developing workflows to connect point-defect and dopant calculations with simulated Raman, IR, NMR, X-ray spectroscopies, etc. -
Battery materials modelling
Using first-principles calculations to study defect chemistry, charge localisation, ionic migration and structure–property relationships in sodium-ion and lithium-ion electrode materials.
VASP · CRYSTAL · CASTEP · Python · pymatgen · doped · doped-spectra · ShakeNBreak · phonopy · Git · Linux/HPC · MACE · NequIP/Allegro · NEP/GPUMD
- Phonopy-Spectroscopy — vibrational spectroscopy workflows
- doped-spectra — developing defect-to-spectroscopy tooling for analysing how dopants and point defects alter calculated spectra
