Welcome to the Computational Carbon Chemistry (CCC) group led by Dr. Ganna (Anya) Gryn'ova, Associate Professor of Computational Chemistry at the School of Chemistry, University of Birmingham, UK.
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The CCC group uses theoretical and computational chemistry, physics, and materials science in combination with chemical machine learning to explore and exploit diverse functional organic and hybrid materials and molecules. We are particularly interested in several classes of materials: graphene-based materials (GBMs), covalent-organic frameworks (COFs), and hyperbranched polymers (HBPs) – in the context of their applications in capture, storage, transport, and/or catalytic transformations of therapeutic molecules and environmental pollutants. Functional organic molecules and materials are central to our research efforts

1. to establish the role of topology in materials chemistry,
2. to predict emergent properties in complex compounds and in molecule-material complexes from their individual components / building blocks / fragments, and
3. to develop explainable AI tools for exploring the infinite chemical space rationally and efficiently.

​If you are interested in joining the CCC group, please check the JOBS page for open positions and external funding opportunities.

Announcements

Submit your work to the Virtual Special Issue of the Journal of Chemical Information and Modelling entitled "Chemical Compound Space Exploration by Multiscale High-Throughput Screening and Machine Learning", co-edited by Anya. Submission deadline - April 1, 2025.

News

March 2025 | Michelle's paper on engineering host-guest interactions in organic framework materials for drug delivery
is among top 10 most-cited papers published in Helvetica Chimica Acta in 2023!
March 2025 | Anya is recognised as an outstanding reviewer for Chemical Science.
January 2025 | Anya joins the Temporary Working Group on Artificial Intelligence, Organisation for the Prohibition of Chemical Weapons (OPWC)!
December 2024 | Prof. Debolina Misra (IITDM Kancheepuram) won the Birmingham Global 125th Anniversary India Institute Women in Research Visiting Fellowship and we look forward to welcoming Debolina to CCC in 2025!
December 2024 | Anya joins the editorial board of npj Computational Materials!
September 30, 2024 | Welcome to Patrick Fitzsimon joining CCC as an MSci student!
September 1, 2024 | CCC is excited to welcome Dr. Clara Kirkvold as a new postdoc in the group!
August 1, 2024 | Welcome to Ovidiu Tirnovan, our new PhD student!
July 25, 2024 | Anya and Oles Isayev were elected chairs of the Gordon Research Conference on Computational Chemistry in 2028!
July 15, 2024 | Michelle's paper on modelling noncovalent interactions in organic frameworks is in the top 10% most downloaded articles in ChemPhysChem!
July 1, 2024 | CCC is excited to welcome Dr. Catherine Mollart as our newest postdoctoral researcher!
June 3, 2024 | Very warm welcome to Dr. Jean Quertinmont joining CCC as a postdoctoral researcher!
April 8, 2024​ | Congratulations to Rostislav on receiving the Isabel Rojas Travel Award from HITS!
​April 1, 2024​ | After 5 fantastic years at the Heidelberg Institute for Theoretical Studies, CCC moves to UoB!