I am a quantum chemist with a PhD, specializing in electronic structure theory with a focus on molecular reaction mechanisms, spectroscopy, and materials properties.
Currently, I work as a Quantum Chemistry Expert and Research Software Engineer at the NOMAD Laboratory within the FAIRmat consortium, where I connect quantum chemistry with data infrastructure development.
At NOMAD, I design and implement data schemas, parsers, and FAIR workflows that make quantum chemical simulations machine-actionable and reusable.
My work focuses on integrating wave function-based methods and their metadata structures to ensure seamless interoperability across computational simulation codes.
Beyond that, I am deeply interested in the intersection of quantum chemistry, quantum computing, and artificial intelligence.
I have completed QBronze and Quantum Machine Learning workshops organized by QPoland, and I actively explore RAG-based LLM applications for materials science and chemistry to enhance knowledge discovery through intelligent assistants.
These are independent projects I develop and maintain in parallel to my professional work.
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SchemaStudio: Full-stack semantic data modeling environment for materials-science data.
https://github.com/EBB2675/schema-studio -
sanQCtuary: Personal toolkit for active-space analysis and molecular modeling workflows.
https://github.com/EBB2675/sanQCtuary -
schematerial: A translation-layer assistant for heterogeneous data models.
https://github.com/EBB2675/schematerial