Computational Carbon Chemistry (CCC)
The Computational Carbon Chemistry (CCC) group uses state-of-the-art computational chemistry to explore and exploit diverse functional organic materials. Functional organic materials are central to our research efforts (1) to establish the role of topology in materials chemistry, (2) to predict emergent properties in molecule-material complexes from their individual components, and (3) to build reliable yet interpretable machine learning models of materials’ chemical properties. Specific projects in the group include:
- chemistry of graphene-based materials in their applications as sensors and catalysts
- metal- and covalent-organic frameworks for molecular storage and transport
- stability and reactivity of open-shell N-heteropolycycles
- new cathode materials for rechargeable batteries
- development of molecular representations and similarity metrics
Check out our GitHub for in-house codes, data repositories, etc.
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External funding sources:
