Computational Carbon Chemistry (CCC)

Established in 2019 as a junior research group, the Computational Carbon Chemistry (CCC) group used theoretical and computational chemistry, physics, and materials science in combination with chemical machine learning to explore and exploit diverse functional organic and hybrid materials.

As a group they were particularly interested in graphene-based materials, covalent-organic frameworks, and hyperbranched polymers – in the context of their applications in capture, storage, transport, and catalytic transformations of therapeutic molecules and environmental pollutants.

In 2021 group leader Ganna (Anya) Gryn’ova was one of the founding Principal Investigators of SIMPLAIX, a 3-way inter-institutional cooperation on bridging scales from molecules to molecular materials by multiscale simulation and machine learning. The initiative, which is coordinated by HITS, is funded by the Klaus Tschira Foundation and supported by in-kind contributions from KIT and Heidelberg University. The group is also part of the SFB1249 “N-Heteropolycycles as Functional Materials”.

Together with Peter Smillie from Heidelberg University Anya and her team also contributed an interdisciplinary project to the HITS Lab on “Organic Materials by Geometrical Design.”

In April 2024 Ganna (Anya) Gryn’ova became Associate Professor of Computational Chemistry in the School of Chemistry at the University of Birmingham. In May, she gave an interview about her time at HITS with her postdoc Christopher Ehlert and her former PhD student Anna Piras, a transcript of which was also published in the institute’s blog “Via Data” on Scilogs: “What we’ve learned along the way”: The Computational Carbon Chemistry Group says good-bye…