Computational Materials Modelling, Screening & Validation

Computational materials research services supporting materials selection, property evaluation, and early-stage R&D decisions. I combine first-principles simulations, atomistic modelling, and scientific data analysis to investigate material behaviour and identify promising candidates for further investigation. Technical Capabilities:

• DFT simulations using Quantum ESPRESSO and ASE.
• Adsorption energies, electronic structure, defects, and material stability.
• Diffusion pathways, migration barriers, and NEB/CI-NEB calculations.
• Materials screening, numerical convergence, data analysis, and reproducible reporting.
• Machine learning-assisted analysis and uncertainty evaluation where supported by suitable data. Validation and Deliverables: Research outputs can include comparative materials assessments, computational datasets, documented simulation workflows, and validation reports. Model limitations, computational assumptions, and experimental verification requirements are identified explicitly.