Computational materials scientist specializing in density functional theory, surface science, and atomistic modelling of functional materials. My research focuses on surface thermodynamics, oxide semiconductors, catalytic and photoelectrochemical reactivity, and high-throughput computational workflows. I develop reproducible approaches for surface stability analysis and materials screening, including the AiiDA-based workflows.
Computational materials scientist specializing in density functional theory, surface science, and atomistic modelling of functional materials. My research focuses on surface thermodynamics, oxide semiconductors, catalytic and photoelectrochemical reactivity, and high-throughput computational workflows. I develop reproducible approaches for surface stability analysis and materials screening, including the AiiDA-based workflows.